LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.01576 4.01576 4.01576 Created orthogonal box = (0 0 0) to (4.91828 2.83957 134.473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.55771 5.67914 6.9555 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 = 12.4057 ghost atom cutoff = 12.4057 binsize = 6.20285, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -813.67762 -813.67762 62449.585 -4928.8382 -4928.8382 197206.43 -813.67762 0 100 -826.21251 -826.21251 346.87041 517.43682 153.80492 369.36949 -826.21251 0 200 -826.3177 -826.3177 183.68407 6.5293897 477.20457 67.318248 -826.3177 0 300 -826.32768 -826.32768 -406.866 -25.487057 -968.15759 -226.95335 -826.32768 0 400 -826.33046 -826.33046 52.332393 -33.908115 183.39194 7.5133572 -826.33046 0 500 -826.33105 -826.33105 26.662441 60.361193 15.775971 3.850159 -826.33105 0 600 -826.33109 -826.33109 -24.817652 -77.994676 -19.598188 23.139907 -826.33109 0 700 -828.13145 -828.13145 -1326.5125 -352.49151 -239.66083 -3387.3851 -828.13145 0 800 -828.60424 -828.60424 801.65886 -2552.1664 -192.99093 5150.134 -828.60424 0 900 -828.98787 -828.98787 944.33826 157.6738 -305.80608 2981.1471 -828.98787 0 1000 -829.06873 -829.06873 403.1089 32.166476 776.8928 400.26744 -829.06873 0 1100 -829.19605 -829.19605 1821.992 696.66495 2661.6482 2107.663 -829.19605 0 1200 -829.27797 -829.27797 -133.77171 -53.788399 -235.61623 -111.91049 -829.27797 0 1300 -829.32229 -829.32229 -107.82529 489.8347 -1021.9882 208.67768 -829.32229 0 1400 -829.32698 -829.32698 -356.42945 -654.01248 -101.71354 -313.56232 -829.32698 0 1500 -829.33039 -829.33039 -3.8226587 21.280047 26.805612 -59.553634 -829.33039 0 1600 -829.33787 -829.33787 -31.595454 49.886329 -145.57679 0.90409405 -829.33787 0 1700 -829.33831 -829.33831 15.218267 34.3072 -10.562838 21.91044 -829.33831 0 1800 -829.33836 -829.33836 12.916702 -6.8075721 35.343043 10.214636 -829.33836 0 1900 -829.33838 -829.33838 -7.5884567 -11.874447 -6.1869021 -4.704021 -829.33838 0 2000 -829.33839 -829.33839 18.767272 24.601049 1.23919 30.461577 -829.33839 0 2100 -829.3384 -829.3384 -7.0036794 13.135881 -36.762936 2.616017 -829.3384 0 2200 -829.33843 -829.33843 -0.37291769 -4.2799944 8.3632466 -5.2020053 -829.33843 0 2300 -829.33843 -829.33843 2.4252017 1.0976109 7.1524876 -0.97449326 -829.33843 0 2400 -829.33843 -829.33843 0.6596643 1.4123226 -0.63128552 1.1979558 -829.33843 0 2500 -829.33843 -829.33843 -0.32312668 -0.2172632 -0.8531156 0.10099878 -829.33843 0 2600 -829.33843 -829.33843 -0.094174103 -0.060914099 -0.061943834 -0.15966438 -829.33843 0 2700 -829.33843 -829.33843 -0.07119375 -0.10063699 0.017011747 -0.129956 -829.33843 0 2800 -829.33843 -829.33843 0.086474213 0.14944535 0.0076859908 0.1022913 -829.33843 0 2900 -829.33843 -829.33843 0.0033706582 0.0090842792 0.0025087618 -0.0014810664 -829.33843 0 2986 -829.33843 -829.33843 -0.0013846634 -0.0046434353 -0.01745937 0.017948815 -829.33843 0 Loop time of 10.5144 on 1 procs for 2986 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 = -813.677615857 -829.338426942 -829.338426942 Force two-norm initial, final = 251.844 3.795e-05 Force max component initial, final = 231.159 2.10391e-05 Final line search alpha, max atom move = 1 2.10391e-05 Iterations, force evaluations = 2986 5965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4124 | 6.4124 | 6.4124 | 0.0 | 60.99 Neigh | 2.6992 | 2.6992 | 2.6992 | 0.0 | 25.67 Comm | 0.48642 | 0.48642 | 0.48642 | 0.0 | 4.63 Output | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9156 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57043 ave 57043 max 57043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57043 Ave neighs/atom = 491.75 Neighbor list builds = 1479 Dangerous builds = 932 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 : 2986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2986 -813.58531 -813.58531 62131.405 12959.146 -22295.857 195730.92 -813.58531 0 3000 -825.08396 -825.08396 9502.8474 24460.076 -10866.274 14914.74 -825.08396 0 3100 -825.97254 -825.97254 119.245 -885.24013 2510.4531 -1267.478 -825.97254 0 3200 -826.07708 -826.07708 -508.97495 -1348.2778 747.08264 -925.72965 -826.07708 0 3300 -827.93584 -827.93584 -1581.9157 -2178.7882 2663.0682 -5230.0271 -827.93584 0 3400 -828.92959 -828.92959 -3146.8426 -1591.2544 -3937.1208 -3912.1526 -828.92959 0 3500 -829.27915 -829.27915 -228.07934 -377.08032 90.221899 -397.37961 -829.27915 0 3600 -829.42584 -829.42584 -288.66267 140.47751 390.51064 -1396.9762 -829.42584 0 3700 -829.47718 -829.47718 -138.0113 209.72039 -193.5514 -430.20289 -829.47718 0 3800 -829.49735 -829.49735 -50.999997 -43.498323 -19.222725 -90.278943 -829.49735 0 3900 -829.51502 -829.51502 115.97951 -27.033759 286.69478 88.277502 -829.51502 0 4000 -829.52029 -829.52029 -44.63261 -88.643621 -103.28404 58.029828 -829.52029 0 4100 -829.52435 -829.52435 89.453806 160.18312 -46.760384 154.93868 -829.52435 0 4200 -829.5253 -829.5253 70.754171 109.19971 35.186206 67.876598 -829.5253 0 4300 -829.52555 -829.52555 -49.03807 30.224841 -65.374481 -111.96457 -829.52555 0 4400 -829.52569 -829.52569 -5.0950033 -14.911728 2.7663435 -3.1396258 -829.52569 0 4500 -829.52572 -829.52572 -7.379084 29.337859 -27.881811 -23.5933 -829.52572 0 4600 -829.52574 -829.52574 4.2633402 6.9625795 4.3862499 1.4411911 -829.52574 0 4700 -829.52575 -829.52575 4.5793476 5.0051456 -3.2708429 12.00374 -829.52575 0 4800 -829.52575 -829.52575 0.37688571 3.9825717 -0.24276027 -2.6091543 -829.52575 0 4900 -829.52575 -829.52575 -0.60519828 12.605061 -19.240056 4.8193995 -829.52575 0 5000 -829.52576 -829.52576 -11.655798 11.687001 -6.6907844 -39.963612 -829.52576 0 5100 -829.52576 -829.52576 -0.66894273 -0.54320252 -0.67250458 -0.7911211 -829.52576 0 5200 -829.52576 -829.52576 0.23844411 0.93102368 0.22462125 -0.4403126 -829.52576 0 5300 -829.52576 -829.52576 0.34435073 0.049648058 -0.68795494 1.6713591 -829.52576 0 5400 -829.52576 -829.52576 -0.10170794 -0.16386641 -0.25031532 0.10905791 -829.52576 0 5500 -829.52576 -829.52576 0.21180122 0.082361534 0.31486556 0.23817657 -829.52576 0 5600 -829.52576 -829.52576 0.24045943 0.37044825 0.097787882 0.25314216 -829.52576 0 5700 -829.52576 -829.52576 0.047454194 0.11386074 0.11486655 -0.086364706 -829.52576 0 5800 -829.52576 -829.52576 -0.0010712829 0.003553618 0.0054941746 -0.012261641 -829.52576 0 5900 -829.52576 -829.52576 -0.0043366246 -0.0026379223 -0.0061938085 -0.0041781431 -829.52576 0 6000 -829.52576 -829.52576 0.00031237708 -0.0034005773 0.0056608888 -0.0013231802 -829.52576 0 6100 -829.52576 -829.52576 1.1073571e-07 4.9792596e-05 7.7103229e-06 -5.7170712e-05 -829.52576 0 6200 -829.52576 -829.52576 0.00013516613 0.00013003935 0.00013621954 0.00013923952 -829.52576 0 6300 -829.52576 -829.52576 5.1004501e-08 -5.8294919e-08 2.4583561e-07 -3.4527185e-08 -829.52576 0 6400 -829.52576 -829.52576 5.322118e-08 1.2366859e-07 -1.4412433e-07 1.8011928e-07 -829.52576 0 6500 -829.52576 -829.52576 1.1513386e-08 1.5677712e-08 1.0645743e-08 8.2167021e-09 -829.52576 0 6600 -829.52576 -829.52576 5.2842402e-08 5.9590783e-08 3.2181442e-08 6.675498e-08 -829.52576 0 6656 -829.52576 -829.52576 2.0328611e-08 1.1542365e-08 -1.0968423e-08 6.0411893e-08 -829.52576 0 Loop time of 11.1559 on 1 procs for 3670 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 = -813.585305686 -829.525761753 -829.525761753 Force two-norm initial, final = 251.418 7.39344e-11 Force max component initial, final = 229.461 7.08232e-11 Final line search alpha, max atom move = 1 7.08232e-11 Iterations, force evaluations = 3670 7335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6703 | 7.6703 | 7.6703 | 0.0 | 68.76 Neigh | 2.0546 | 2.0546 | 2.0546 | 0.0 | 18.42 Comm | 0.43073 | 0.43073 | 0.43073 | 0.0 | 3.86 Output | 0.00092888 | 0.00092888 | 0.00092888 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.9994 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1197 Dangerous builds = 727 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6656 -829.52576 -829.52576 2.0721099e-08 1.1584423e-08 -9.6359995e-09 6.0214873e-08 -829.52576 0 6683 -829.52576 -829.52576 7.1387215e-09 8.3295733e-09 1.124835e-08 1.8382411e-09 -829.52576 0 Loop time of 0.06742 on 1 procs for 27 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 = -829.525761753 -829.525761753 -829.525761753 Force two-norm initial, final = 7.33397e-11 1.84624e-11 Force max component initial, final = 7.05831e-11 1.31852e-11 Final line search alpha, max atom move = 1 1.31852e-11 Iterations, force evaluations = 27 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.049288 | 0.049288 | 0.049288 | 0.0 | 73.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.04 Other | | 0.01673 | | | 24.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 6683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6683 -829.43378 -829.43378 385.54662 -1954.1652 2091.3512 1019.4538 -829.43378 0 6700 -829.43555 -829.43555 -383.41942 -472.82772 -467.76529 -209.66526 -829.43555 0 6800 -829.43578 -829.43578 19.430365 17.464847 12.341927 28.484322 -829.43578 0 6900 -829.43578 -829.43578 0.43309428 -2.61015 1.1644589 2.7449739 -829.43578 0 7000 -829.43578 -829.43578 -0.57127547 -0.60236424 -1.8385088 0.72704661 -829.43578 0 7100 -829.43578 -829.43578 0.004521422 0.0014099862 -0.0058217815 0.017976061 -829.43578 0 7200 -829.43578 -829.43578 -0.0107958 -0.0059568259 -0.018117894 -0.0083126792 -829.43578 0 7300 -829.43578 -829.43578 -0.00018355615 -0.00017249561 -0.00043953691 6.1364072e-05 -829.43578 0 7400 -829.43578 -829.43578 -2.7115268e-05 -4.2410122e-05 -2.5080965e-05 -1.3854717e-05 -829.43578 0 7459 -829.43578 -829.43578 2.4846019e-07 -2.2619765e-06 -1.2187839e-06 4.2261409e-06 -829.43578 0 Loop time of 2.16877 on 1 procs for 776 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 = -829.433783139 -829.435784021 -829.435784021 Force two-norm initial, final = 3.58015 5.80382e-09 Force max component initial, final = 2.45145 4.95371e-09 Final line search alpha, max atom move = 1 4.95371e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6886 | 1.6886 | 1.6886 | 0.0 | 77.86 Neigh | 0.14297 | 0.14297 | 0.14297 | 0.0 | 6.59 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 5.01 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.04 Other | | 0.2275 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 7459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7459 -829.20683 -829.20683 975.18325 -1724.128 2109.9374 2539.7404 -829.20683 0 7500 -829.21502 -829.21502 -52.522348 -258.52639 -100.39257 201.35191 -829.21502 0 7600 -829.21555 -829.21555 20.401728 76.702425 43.397217 -58.894459 -829.21555 0 7700 -829.21556 -829.21556 -1.2332187 -0.21690377 -0.72536551 -2.7573868 -829.21556 0 7800 -829.21556 -829.21556 -0.90156131 0.080611669 -0.96833927 -1.8169563 -829.21556 0 7900 -829.21556 -829.21556 0.091760784 0.15032391 0.2239086 -0.098950159 -829.21556 0 8000 -829.21556 -829.21556 0.0027882019 0.012842698 0.0013273819 -0.0058054739 -829.21556 0 8095 -829.21556 -829.21556 -0.00229998 -0.0014995992 -0.0043037666 -0.0010965742 -829.21556 0 Loop time of 1.36165 on 1 procs for 636 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 = -829.206833692 -829.215563279 -829.215563279 Force two-norm initial, final = 4.45951 5.64971e-06 Force max component initial, final = 2.97725 5.04497e-06 Final line search alpha, max atom move = 1 5.04497e-06 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 74.89 Neigh | 0.14601 | 0.14601 | 0.14601 | 0.0 | 10.72 Comm | 0.067761 | 0.067761 | 0.067761 | 0.0 | 4.98 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.05 Other | | 0.1274 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 145 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8095 -828.92497 -828.92497 1291.7509 -1397.7357 1965.0494 3307.939 -828.92497 0 8100 -828.93262 -828.93262 -2869.1112 -5039.5554 -10.04188 -3557.7363 -828.93262 0 8200 -828.93865 -828.93865 10.252203 16.273416 0.60088787 13.882307 -828.93865 0 8300 -828.93871 -828.93871 7.2292745 -5.4942036 15.512622 11.669406 -828.93871 0 8400 -828.93871 -828.93871 0.26549221 0.1268032 0.45249307 0.21718036 -828.93871 0 8500 -828.93871 -828.93871 -0.15369956 -0.19549285 -0.22006206 -0.045543774 -828.93871 0 8600 -828.93871 -828.93871 -0.0015360177 -0.0027452186 -0.00085298218 -0.0010098524 -828.93871 0 8700 -828.93871 -828.93871 -0.00028696508 0.00044111869 -0.00068455025 -0.00061746367 -828.93871 0 8800 -828.93871 -828.93871 -5.9745015e-07 9.5802441e-05 -8.9763632e-05 -7.8311597e-06 -828.93871 0 8900 -828.93871 -828.93871 -3.1202791e-07 1.9942206e-06 2.1472838e-06 -5.0775881e-06 -828.93871 0 8972 -828.93871 -828.93871 -2.0408393e-08 -2.3942931e-08 -2.3586514e-08 -1.3695734e-08 -828.93871 0 Loop time of 2.70617 on 1 procs for 877 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 = -828.924968123 -828.938709738 -828.938709738 Force two-norm initial, final = 4.9368 7.41923e-11 Force max component initial, final = 3.87842 2.80838e-11 Final line search alpha, max atom move = 1 2.80838e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0925 | 2.0925 | 2.0925 | 0.0 | 77.32 Neigh | 0.28291 | 0.28291 | 0.28291 | 0.0 | 10.45 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 3.92 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.03 Other | | 0.2237 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8972 -828.64779 -828.64779 1295.2417 -1153.5239 1640.4643 3398.7848 -828.64779 0 9000 -828.66067 -828.66067 -307.79517 -485.01288 167.3267 -605.69932 -828.66067 0 9100 -828.66146 -828.66146 -22.122392 -78.386113 -62.832951 74.85189 -828.66146 0 9200 -828.66159 -828.66159 0.64383189 2.5278028 -0.052986366 -0.54332078 -828.66159 0 9300 -828.66159 -828.66159 -1.781229 -1.8657638 -1.8528966 -1.6250266 -828.66159 0 9400 -828.66159 -828.66159 0.046271595 0.3690283 -0.84764265 0.61742914 -828.66159 0 9500 -828.66159 -828.66159 0.13337525 0.21858261 0.14008231 0.041460831 -828.66159 0 9600 -828.66159 -828.66159 0.026421225 0.034408408 0.087305552 -0.042450284 -828.66159 0 9700 -828.66159 -828.66159 -0.0015967753 -0.011036849 -0.0028998156 0.0091463391 -828.66159 0 9800 -828.66159 -828.66159 4.5056615e-05 2.6474833e-05 7.054177e-05 3.8153241e-05 -828.66159 0 9893 -828.66159 -828.66159 -9.1864226e-09 -6.1044243e-09 -8.3229301e-09 -1.3131913e-08 -828.66159 0 Loop time of 2.70742 on 1 procs for 921 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 = -828.647785258 -828.661593277 -828.661593277 Force two-norm initial, final = 4.77195 8.33481e-11 Force max component initial, final = 3.98584 1.71587e-11 Final line search alpha, max atom move = 1 1.71587e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1202 | 2.1202 | 2.1202 | 0.0 | 78.31 Neigh | 0.27318 | 0.27318 | 0.27318 | 0.0 | 10.09 Comm | 0.081891 | 0.081891 | 0.081891 | 0.0 | 3.02 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.04 Other | | 0.231 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9893 -828.40865 -828.40865 1153.3049 -874.63518 1385.6378 2948.9122 -828.40865 0 9900 -828.4158 -828.4158 207.52168 211.57352 103.56373 307.4278 -828.4158 0 10000 -828.41914 -828.41914 14.030878 -13.197694 32.045462 23.244867 -828.41914 0 10100 -828.41922 -828.41922 -10.756126 -32.321155 -18.705371 18.75815 -828.41922 0 10200 -828.41922 -828.41922 -0.59337987 0.66247661 1.7469847 -4.1896009 -828.41922 0 10300 -828.41922 -828.41922 0.5062929 0.87005885 0.31417926 0.33464059 -828.41922 0 10400 -828.41922 -828.41922 -0.22428432 -0.28441626 -0.051335025 -0.33710169 -828.41922 0 10500 -828.41922 -828.41922 0.00028695483 -0.0073722372 0.0054137409 0.0028193608 -828.41922 0 10546 -828.41922 -828.41922 0.0038920941 0.0074549977 0.0047286342 -0.00050734955 -828.41922 0 Loop time of 2.49381 on 1 procs for 653 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 = -828.408650191 -828.419218956 -828.419218956 Force two-norm initial, final = 4.08557 1.31127e-05 Force max component initial, final = 3.45905 8.74729e-06 Final line search alpha, max atom move = 1 8.74729e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7873 | 1.7873 | 1.7873 | 0.0 | 71.67 Neigh | 0.41896 | 0.41896 | 0.41896 | 0.0 | 16.80 Comm | 0.064269 | 0.064269 | 0.064269 | 0.0 | 2.58 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.03 Other | | 0.2223 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10546 -828.22615 -828.22615 843.52365 -623.92049 929.58945 2224.902 -828.22615 0 10600 -828.23213 -828.23213 -16.865161 29.318039 25.652338 -105.56586 -828.23213 0 10700 -828.23233 -828.23233 2.934924 0.94614107 1.8138543 6.0447767 -828.23233 0 10800 -828.23233 -828.23233 -1.2356204 -1.7159143 -1.5068798 -0.48406728 -828.23233 0 10900 -828.23233 -828.23233 0.0039027765 0.0020967196 0.001766709 0.0078449008 -828.23233 0 11000 -828.23233 -828.23233 -0.00057392518 -0.0016033684 -0.0011395614 0.0010211542 -828.23233 0 11100 -828.23233 -828.23233 6.1688206e-07 -2.135495e-05 4.2347931e-05 -1.9142335e-05 -828.23233 0 11200 -828.23233 -828.23233 7.372032e-08 3.9365791e-07 1.2746799e-06 -1.4471769e-06 -828.23233 0 11300 -828.23233 -828.23233 -2.5553746e-09 8.3347345e-07 8.9947179e-08 -9.3108675e-07 -828.23233 0 11400 -828.23233 -828.23233 -4.6185517e-08 -1.0054233e-07 -4.6748712e-09 -3.3339351e-08 -828.23233 0 11500 -828.23233 -828.23233 -3.2102047e-08 -1.2431048e-08 1.838219e-08 -1.0225728e-07 -828.23233 0 11587 -828.23233 -828.23233 1.5342151e-08 1.4834714e-08 2.268704e-08 8.5046979e-09 -828.23233 0 Loop time of 3.06881 on 1 procs for 1041 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 = -828.22615343 -828.232334979 -828.232334979 Force two-norm initial, final = 3.02355 3.47764e-11 Force max component initial, final = 2.61033 2.66205e-11 Final line search alpha, max atom move = 1 2.66205e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3929 | 2.3929 | 2.3929 | 0.0 | 77.98 Neigh | 0.31772 | 0.31772 | 0.31772 | 0.0 | 10.35 Comm | 0.10479 | 0.10479 | 0.10479 | 0.0 | 3.41 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.04 Other | | 0.252 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11587 -828.11007 -828.11007 550.85645 -360.98693 576.27039 1437.2859 -828.11007 0 11600 -828.11213 -828.11213 60.406241 9.4736494 133.25219 38.492883 -828.11213 0 11700 -828.11263 -828.11263 -6.3751132 10.348703 -35.828503 6.3544602 -828.11263 0 11800 -828.11264 -828.11264 -0.15610059 -0.029167725 -0.49525714 0.056123077 -828.11264 0 11900 -828.11264 -828.11264 0.0027982074 0.03086476 -0.021051368 -0.0014187701 -828.11264 0 12000 -828.11264 -828.11264 0.0075190385 0.013544951 0.0014981763 0.007513988 -828.11264 0 12100 -828.11264 -828.11264 6.7540909e-06 6.6999982e-06 7.828584e-06 5.7336905e-06 -828.11264 0 12200 -828.11264 -828.11264 -7.7709318e-07 -7.2534996e-07 -6.2206096e-07 -9.8386861e-07 -828.11264 0 12259 -828.11264 -828.11264 3.7977847e-08 -7.6496888e-09 8.8235654e-08 3.3347576e-08 -828.11264 0 Loop time of 1.37769 on 1 procs for 672 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 = -828.110066061 -828.11264346 -828.11264346 Force two-norm initial, final = 1.93065 1.33618e-10 Force max component initial, final = 1.68653 1.03546e-10 Final line search alpha, max atom move = 1 1.03546e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98977 | 0.98977 | 0.98977 | 0.0 | 71.84 Neigh | 0.21779 | 0.21779 | 0.21779 | 0.0 | 15.81 Comm | 0.054155 | 0.054155 | 0.054155 | 0.0 | 3.93 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.1152 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 131 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 : 12259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12259 -828.06489 -828.06489 191.49216 -189.56488 211.87393 552.16742 -828.06489 0 12300 -828.06527 -828.06527 3.2914969 51.304055 -29.215957 -12.213607 -828.06527 0 12400 -828.06529 -828.06529 6.3282571 9.1224169 3.6497492 6.2126052 -828.06529 0 12500 -828.06529 -828.06529 -0.25334737 -0.26137871 -0.46137925 -0.037284169 -828.06529 0 12600 -828.06529 -828.06529 -0.019773999 -0.024659757 -0.027208832 -0.007453408 -828.06529 0 12700 -828.06529 -828.06529 -1.4318974e-05 -5.9139337e-05 0.00011096377 -9.4781355e-05 -828.06529 0 12800 -828.06529 -828.06529 3.4886517e-06 3.4802283e-06 2.7798796e-06 4.2058471e-06 -828.06529 0 12836 -828.06529 -828.06529 -2.8745255e-08 -5.0981697e-08 1.5736737e-08 -5.0990805e-08 -828.06529 0 Loop time of 1.63915 on 1 procs for 577 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 = -828.06489244 -828.065294629 -828.065294629 Force two-norm initial, final = 0.754841 1.42068e-10 Force max component initial, final = 0.647988 5.9839e-11 Final line search alpha, max atom move = 1 5.9839e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3002 | 1.3002 | 1.3002 | 0.0 | 79.32 Neigh | 0.092929 | 0.092929 | 0.092929 | 0.0 | 5.67 Comm | 0.05733 | 0.05733 | 0.05733 | 0.0 | 3.50 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.04 Other | | 0.1879 | | | 11.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 12836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12836 -828.092 -828.092 -112.76162 75.987371 -114.99195 -299.2803 -828.092 0 12900 -828.09211 -828.09211 3.5604985 11.120073 0.86378051 -1.3023583 -828.09211 0 13000 -828.09212 -828.09212 1.5948267 2.0827199 1.2082187 1.4935417 -828.09212 0 13100 -828.09212 -828.09212 -1.1868107 -1.6432414 -0.94884101 -0.96834981 -828.09212 0 13200 -828.09212 -828.09212 0.64237999 0.52675114 2.110416 -0.71002719 -828.09212 0 13300 -828.09212 -828.09212 -0.005910319 -0.0027746294 -0.029599511 0.014643184 -828.09212 0 13400 -828.09212 -828.09212 0.034323245 -0.015006053 0.073785167 0.044190621 -828.09212 0 13500 -828.09212 -828.09212 -0.0029729635 -0.0065821245 -0.00020423465 -0.0021325314 -828.09212 0 13600 -828.09212 -828.09212 -0.00069036653 -0.00061439513 -0.00079399868 -0.00066270577 -828.09212 0 13700 -828.09212 -828.09212 5.2389327e-07 1.2218138e-06 -1.9516459e-07 5.4503062e-07 -828.09212 0 13800 -828.09212 -828.09212 5.4605305e-10 1.432482e-08 8.0693386e-08 -9.3380046e-08 -828.09212 0 13900 -828.09212 -828.09212 1.8907878e-08 4.6124108e-08 1.163953e-08 -1.0400026e-09 -828.09212 0 13990 -828.09212 -828.09212 5.1523807e-09 4.0854535e-09 4.0289764e-09 7.3427122e-09 -828.09212 0 Loop time of 3.90288 on 1 procs for 1154 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 = -828.092004394 -828.092116525 -828.092116525 Force two-norm initial, final = 0.399714 1.22346e-11 Force max component initial, final = 0.351229 8.61728e-12 Final line search alpha, max atom move = 1 8.61728e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1877 | 3.1877 | 3.1877 | 0.0 | 81.68 Neigh | 0.14761 | 0.14761 | 0.14761 | 0.0 | 3.78 Comm | 0.14362 | 0.14362 | 0.14362 | 0.0 | 3.68 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.03 Other | | 0.4223 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13990 -828.19011 -828.19011 -427.012 295.68633 -444.70616 -1132.0162 -828.19011 0 14000 -828.19132 -828.19132 -614.52111 -324.18812 -217.02638 -1302.3488 -828.19132 0 14100 -828.19178 -828.19178 2.8134757 -0.072878511 2.7328268 5.7804788 -828.19178 0 14200 -828.19179 -828.19179 0.23593254 0.054355495 0.66589322 -0.01245109 -828.19179 0 14300 -828.19179 -828.19179 0.14878789 -0.040870216 1.7968929 -1.309659 -828.19179 0 14400 -828.19179 -828.19179 0.00066922733 0.006763661 -0.00026854231 -0.0044874367 -828.19179 0 14500 -828.19179 -828.19179 6.0311314e-05 0.0001541307 0.00018343488 -0.00015663164 -828.19179 0 14600 -828.19179 -828.19179 1.7282676e-05 -1.2118121e-05 8.5928455e-05 -2.1962307e-05 -828.19179 0 14618 -828.19179 -828.19179 4.6931694e-07 -1.4816439e-07 -5.3978762e-07 2.0959028e-06 -828.19179 0 Loop time of 1.91486 on 1 procs for 628 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 = -828.190107069 -828.191787595 -828.191787595 Force two-norm initial, final = 1.51952 6.90097e-09 Force max component initial, final = 1.32848 2.45968e-09 Final line search alpha, max atom move = 1 2.45968e-09 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3536 | 1.3536 | 1.3536 | 0.0 | 70.69 Neigh | 0.27162 | 0.27162 | 0.27162 | 0.0 | 14.19 Comm | 0.10072 | 0.10072 | 0.10072 | 0.0 | 5.26 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.04 Other | | 0.188 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14618 -828.35662 -828.35662 -693.71093 574.40983 -768.80652 -1886.7361 -828.35662 0 14700 -828.3612 -828.3612 53.866104 77.317189 126.38582 -42.104694 -828.3612 0 14800 -828.36135 -828.36135 -1.1473702 1.6250541 -0.95499509 -4.1121695 -828.36135 0 14900 -828.36135 -828.36135 -0.6969128 -2.6418389 -0.3205846 0.87168513 -828.36135 0 15000 -828.36136 -828.36136 0.020434117 -0.1435636 -0.03819696 0.24306291 -828.36136 0 15044 -828.36136 -828.36136 -0.053549624 -0.095542518 -0.062089788 -0.0030165668 -828.36136 0 Loop time of 1.3414 on 1 procs for 426 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 = -828.356617291 -828.361355032 -828.361355032 Force two-norm initial, final = 2.56821 0.000148078 Force max component initial, final = 2.21399 0.000112093 Final line search alpha, max atom move = 1 0.000112093 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8715 | 0.8715 | 0.8715 | 0.0 | 64.97 Neigh | 0.2647 | 0.2647 | 0.2647 | 0.0 | 19.73 Comm | 0.061939 | 0.061939 | 0.061939 | 0.0 | 4.62 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.04 Other | | 0.1427 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15044 -828.5823 -828.5823 -957.58319 744.13257 -1086.51 -2530.3721 -828.5823 0 15100 -828.59066 -828.59066 90.734727 153.3718 100.94557 17.886809 -828.59066 0 15200 -828.59097 -828.59097 -9.198684 -6.5700797 -20.839636 -0.18633601 -828.59097 0 15300 -828.59097 -828.59097 8.8063414 26.675904 -0.27888044 0.022000248 -828.59097 0 15400 -828.59097 -828.59097 0.19937285 0.48568995 -0.13286759 0.24529619 -828.59097 0 15500 -828.59097 -828.59097 0.18208753 0.12603615 0.27611334 0.14411309 -828.59097 0 15600 -828.59097 -828.59097 0.23141189 0.10770642 0.57868324 0.0078460068 -828.59097 0 15700 -828.59097 -828.59097 0.21559715 0.53623237 0.25278597 -0.1422269 -828.59097 0 15800 -828.59097 -828.59097 -0.02902134 -0.0074651185 0.013436611 -0.093035513 -828.59097 0 15900 -828.59097 -828.59097 0.015705753 -0.04945492 0.001068913 0.095503267 -828.59097 0 15905 -828.59097 -828.59097 0.0053003684 0.015809392 0.012161906 -0.012070193 -828.59097 0 Loop time of 2.23701 on 1 procs for 861 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.582302305 -828.590974385 -828.590974385 Force two-norm initial, final = 3.4599 3.56091e-05 Force max component initial, final = 2.96886 1.8544e-05 Final line search alpha, max atom move = 1 1.8544e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7721 | 1.7721 | 1.7721 | 0.0 | 79.22 Neigh | 0.19073 | 0.19073 | 0.19073 | 0.0 | 8.53 Comm | 0.055818 | 0.055818 | 0.055818 | 0.0 | 2.50 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.04 Other | | 0.2172 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15905 -828.85078 -828.85078 -1119.9413 989.43821 -1391.7228 -2957.5392 -828.85078 0 16000 -828.86274 -828.86274 169.11292 482.15375 105.91047 -80.72546 -828.86274 0 16100 -828.86288 -828.86288 -2.8321767 1.3425763 -16.146702 6.3075958 -828.86288 0 16200 -828.86289 -828.86289 -0.74918263 1.9356492 -3.449972 -0.73322504 -828.86289 0 16300 -828.86289 -828.86289 -0.15568309 -0.6202782 -0.43058708 0.583816 -828.86289 0 16400 -828.86289 -828.86289 -0.29313283 -0.17191166 -0.1746156 -0.53287124 -828.86289 0 16500 -828.86289 -828.86289 -0.022742673 -0.059340297 -0.059886854 0.050999131 -828.86289 0 16569 -828.86289 -828.86289 0.019713874 0.036567299 0.026626932 -0.0040526079 -828.86289 0 Loop time of 2.43121 on 1 procs for 664 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 = -828.850778468 -828.862886005 -828.862886005 Force two-norm initial, final = 4.13688 6.01379e-05 Force max component initial, final = 3.46941 4.28815e-05 Final line search alpha, max atom move = 1 4.28815e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.771 | 1.771 | 1.771 | 0.0 | 72.85 Neigh | 0.34226 | 0.34226 | 0.34226 | 0.0 | 14.08 Comm | 0.076585 | 0.076585 | 0.076585 | 0.0 | 3.15 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.03 Other | | 0.2404 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 165 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16569 -829.13364 -829.13364 -1202.9917 1229.76 -1673.0785 -3165.6565 -829.13364 0 16600 -829.14577 -829.14577 6.3885286 49.950997 1.0063887 -31.7918 -829.14577 0 16700 -829.14702 -829.14702 0.26534339 -21.493191 23.955069 -1.665848 -829.14702 0 16800 -829.14707 -829.14707 -0.4863833 -0.84130312 -0.66321191 0.045365128 -829.14707 0 16900 -829.14707 -829.14707 -2.6298448 0.59279878 -4.1829788 -4.2993544 -829.14707 0 16971 -829.14707 -829.14707 0.024334124 0.040383451 -0.059759501 0.092378421 -829.14707 0 Loop time of 1.06329 on 1 procs for 402 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 = -829.133637237 -829.147073704 -829.147073704 Force two-norm initial, final = 4.56846 0.000168091 Force max component initial, final = 3.71274 0.00010835 Final line search alpha, max atom move = 1 0.00010835 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72735 | 0.72735 | 0.72735 | 0.0 | 68.41 Neigh | 0.21223 | 0.21223 | 0.21223 | 0.0 | 19.96 Comm | 0.041695 | 0.041695 | 0.041695 | 0.0 | 3.92 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.05 Other | | 0.08143 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16971 -829.38344 -829.38344 -1012.6908 1510.2525 -1901.3947 -2646.9303 -829.38344 0 17000 -829.39276 -829.39276 26.353551 233.12644 -187.76342 33.697627 -829.39276 0 17100 -829.39359 -829.39359 -84.523432 -78.460563 -102.36425 -72.745483 -829.39359 0 17200 -829.39361 -829.39361 -1.4175783 -0.84737625 -1.4812459 -1.9241128 -829.39361 0 17300 -829.39361 -829.39361 0.28057477 -0.51095401 -0.24336185 1.5960402 -829.39361 0 17400 -829.39361 -829.39361 -0.038409349 -0.12882445 0.11997716 -0.10638075 -829.39361 0 17437 -829.39361 -829.39361 0.040836131 0.057390343 0.021398846 0.043719203 -829.39361 0 Loop time of 1.3584 on 1 procs for 466 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 = -829.383443774 -829.39361331 -829.39361331 Force two-norm initial, final = 4.31453 9.35833e-05 Force max component initial, final = 3.10367 6.7265e-05 Final line search alpha, max atom move = 1 6.7265e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86223 | 0.86223 | 0.86223 | 0.0 | 63.47 Neigh | 0.29111 | 0.29111 | 0.29111 | 0.0 | 21.43 Comm | 0.06088 | 0.06088 | 0.06088 | 0.0 | 4.48 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.04 Other | | 0.1435 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 160 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 : 17437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17437 -829.53021 -829.53021 -573.66525 1815.4962 -2017.0479 -1519.4441 -829.53021 0 17500 -829.5339 -829.5339 -9.0075172 0.58789286 11.41811 -39.028555 -829.5339 0 17600 -829.53399 -829.53399 0.14933917 -2.0477614 1.8121183 0.68366059 -829.53399 0 17700 -829.53399 -829.53399 -0.45478379 0.65442652 -1.0285425 -0.9902354 -829.53399 0 17800 -829.53399 -829.53399 0.10515279 2.2495099 -1.7514354 -0.18261619 -829.53399 0 17900 -829.53399 -829.53399 0.27438588 0.29570939 0.3893085 0.13813976 -829.53399 0 18000 -829.53399 -829.53399 -0.053353904 -0.079168402 -0.058433386 -0.022459924 -829.53399 0 18100 -829.53399 -829.53399 0.020063935 0.032066381 0.026802524 0.001322899 -829.53399 0 18200 -829.53399 -829.53399 -2.2580603e-05 4.8268113e-05 -9.1030083e-05 -2.4979838e-05 -829.53399 0 18300 -829.53399 -829.53399 -1.4863026e-07 -8.8563511e-08 -1.1929369e-07 -2.3803357e-07 -829.53399 0 18368 -829.53399 -829.53399 -2.3890418e-08 -2.2128899e-07 -5.2363269e-09 1.5485407e-07 -829.53399 0 Loop time of 3.28457 on 1 procs for 931 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 = -829.530214289 -829.533988054 -829.533988054 Force two-norm initial, final = 3.68604 3.2127e-10 Force max component initial, final = 2.36466 2.59327e-10 Final line search alpha, max atom move = 1 2.59327e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6619 | 2.6619 | 2.6619 | 0.0 | 81.04 Neigh | 0.24951 | 0.24951 | 0.24951 | 0.0 | 7.60 Comm | 0.11406 | 0.11406 | 0.11406 | 0.0 | 3.47 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0052009 | 0.0052009 | 0.0052009 | 0.0 | 0.16 Other | | 0.2537 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 103 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 : 18368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18368 -829.49389 -829.49389 167.27381 2037.0321 -1982.5624 447.35168 -829.49389 0 18400 -829.49478 -829.49478 -7.372305 -8.5748381 -3.8103584 -9.7317183 -829.49478 0 18500 -829.4948 -829.4948 3.1118901 -1.6800642 -0.10153171 11.117266 -829.4948 0 18600 -829.4948 -829.4948 1.8020496 1.8908781 1.6664211 1.8488496 -829.4948 0 18700 -829.4948 -829.4948 0.249347 0.29657131 0.17897616 0.27249352 -829.4948 0 18800 -829.4948 -829.4948 0.0020829624 0.00086074639 0.0012803504 0.0041077903 -829.4948 0 18900 -829.4948 -829.4948 9.9696998e-05 0.00028917628 -0.00011465175 0.00012456646 -829.4948 0 19000 -829.4948 -829.4948 7.0362061e-07 4.4954185e-07 1.2620689e-06 3.9925113e-07 -829.4948 0 19100 -829.4948 -829.4948 4.2964937e-10 -6.9956952e-09 9.7026852e-09 -1.4180419e-09 -829.4948 0 19107 -829.4948 -829.4948 2.6432731e-09 1.8395436e-09 3.727295e-09 2.3629806e-09 -829.4948 0 Loop time of 2.6312 on 1 procs for 739 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 = -829.493891777 -829.494797432 -829.494797432 Force two-norm initial, final = 3.37687 1.55287e-11 Force max component initial, final = 2.38784 4.37053e-12 Final line search alpha, max atom move = 1 4.37053e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0575 | 2.0575 | 2.0575 | 0.0 | 78.20 Neigh | 0.21655 | 0.21655 | 0.21655 | 0.0 | 8.23 Comm | 0.078482 | 0.078482 | 0.078482 | 0.0 | 2.98 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.03 Other | | 0.2775 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 19107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19107 -829.21714 -829.21714 1154.1065 2112.3071 -1765.1584 3115.1709 -829.21714 0 19200 -829.22986 -829.22986 11.73057 20.463768 18.229976 -3.5020341 -829.22986 0 19300 -829.22993 -829.22993 -1.9548027 -1.7255381 -2.81266 -1.32621 -829.22993 0 19400 -829.22993 -829.22993 0.42087478 1.1575303 0.12085773 -0.015763714 -829.22993 0 19500 -829.22993 -829.22993 0.020260069 -0.052368254 0.15683997 -0.043691512 -829.22993 0 19600 -829.22993 -829.22993 -0.012400198 0.010956616 -0.019741804 -0.028415407 -829.22993 0 19700 -829.22993 -829.22993 -3.997623e-05 -0.0011691654 0.00042203179 0.0006272049 -829.22993 0 19800 -829.22993 -829.22993 4.789676e-05 5.5277128e-05 5.3174572e-05 3.5238578e-05 -829.22993 0 19900 -829.22993 -829.22993 1.5183709e-08 1.4829384e-08 2.2007561e-08 8.7141804e-09 -829.22993 0 19924 -829.22993 -829.22993 -1.2873921e-09 1.1482907e-09 2.5939121e-09 -7.6043791e-09 -829.22993 0 Loop time of 3.01643 on 1 procs for 817 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 = -829.217136869 -829.229934878 -829.229934878 Force two-norm initial, final = 4.99836 1.52167e-11 Force max component initial, final = 3.65175 8.9136e-12 Final line search alpha, max atom move = 1 8.9136e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2873 | 2.2873 | 2.2873 | 0.0 | 75.83 Neigh | 0.30764 | 0.30764 | 0.30764 | 0.0 | 10.20 Comm | 0.092463 | 0.092463 | 0.092463 | 0.0 | 3.07 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.03 Other | | 0.3278 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19924 -828.70778 -828.70778 2182.9353 1984.6025 -1395.2146 5959.418 -828.70778 0 20000 -828.74945 -828.74945 271.41341 31.747731 820.6916 -38.199102 -828.74945 0 20100 -828.75021 -828.75021 106.93498 109.45231 32.528072 178.82456 -828.75021 0 20200 -828.75024 -828.75024 -0.77989845 -0.5999088 -0.15559524 -1.5841913 -828.75024 0 20300 -828.75025 -828.75025 -0.30493074 -0.004665384 -0.39683888 -0.51328796 -828.75025 0 20400 -828.75025 -828.75025 -0.31968186 -0.50348495 -0.18589249 -0.26966813 -828.75025 0 20500 -828.75025 -828.75025 0.14839072 0.10717379 0.14664745 0.19135092 -828.75025 0 20600 -828.75025 -828.75025 -0.0045995828 0.010656325 -0.039784447 0.015329373 -828.75025 0 20653 -828.75025 -828.75025 -0.0056442502 -0.11785756 0.078160822 0.022763986 -828.75025 0 Loop time of 2.79441 on 1 procs for 729 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 = -828.707782062 -828.750246736 -828.750246736 Force two-norm initial, final = 7.8342 0.000168563 Force max component initial, final = 6.98728 0.000138226 Final line search alpha, max atom move = 1 0.000138226 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9503 | 1.9503 | 1.9503 | 0.0 | 69.79 Neigh | 0.50428 | 0.50428 | 0.50428 | 0.0 | 18.05 Comm | 0.12384 | 0.12384 | 0.12384 | 0.0 | 4.43 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.03 Other | | 0.215 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 223 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20653 -828.04187 -828.04187 3005.1323 1612.0988 -992.04348 8395.3417 -828.04187 0 20700 -828.11501 -828.11501 129.3928 -495.29995 662.43887 221.03948 -828.11501 0 20800 -828.11893 -828.11893 199.67936 206.57725 46.257277 346.20356 -828.11893 0 20900 -828.11906 -828.11906 -6.5986369 -1.7347899 -1.5515485 -16.509572 -828.11906 0 21000 -828.11908 -828.11908 2.2587207 8.6351091 1.2694827 -3.1284297 -828.11908 0 21100 -828.11908 -828.11908 -1.8894359 -2.0003997 -1.6506889 -2.0172191 -828.11908 0 21200 -828.11908 -828.11908 -0.0011533403 -0.1865503 -0.044788271 0.22787855 -828.11908 0 21300 -828.11908 -828.11908 -0.046656433 0.24895789 -0.31796981 -0.070957378 -828.11908 0 21400 -828.11908 -828.11908 0.012076167 0.017762806 0.015436516 0.0030291801 -828.11908 0 21500 -828.11908 -828.11908 1.9314317e-05 9.8266323e-05 3.3235075e-05 -7.3558447e-05 -828.11908 0 21569 -828.11908 -828.11908 1.9861228e-07 1.531811e-07 4.1946484e-08 4.0070924e-07 -828.11908 0 Loop time of 3.52954 on 1 procs for 916 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 = -828.04187245 -828.119083369 -828.119083369 Force two-norm initial, final = 10.5036 6.07227e-10 Force max component initial, final = 9.84694 4.69933e-10 Final line search alpha, max atom move = 1 4.69933e-10 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5818 | 2.5818 | 2.5818 | 0.0 | 73.15 Neigh | 0.56214 | 0.56214 | 0.56214 | 0.0 | 15.93 Comm | 0.11628 | 0.11628 | 0.11628 | 0.0 | 3.29 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.03 Other | | 0.268 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 254 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21569 -827.31784 -827.31784 3376.1976 1114.4793 -649.24018 9663.3538 -827.31784 0 21600 -827.41009 -827.41009 -131.82004 -105.04259 -96.178183 -194.23935 -827.41009 0 21700 -827.41693 -827.41693 -3.4652446 -2.6084643 1.0471143 -8.8343838 -827.41693 0 21800 -827.41696 -827.41696 -2.4454395 -2.8029706 2.5608852 -7.094233 -827.41696 0 21900 -827.41697 -827.41697 0.18876618 2.0681606 -2.1441858 0.64232372 -827.41697 0 22000 -827.41697 -827.41697 0.36715919 -1.2253149 -0.97636339 3.3031559 -827.41697 0 22100 -827.41697 -827.41697 -0.12038154 -1.0894777 0.036824782 0.69150832 -827.41697 0 22200 -827.41697 -827.41697 -0.14226732 -0.27968549 -0.22703209 0.079915617 -827.41697 0 22300 -827.41697 -827.41697 -0.059617767 -0.052408371 -0.03414712 -0.092297811 -827.41697 0 22400 -827.41697 -827.41697 -0.038411355 -0.05351022 -0.042720325 -0.01900352 -827.41697 0 22500 -827.41697 -827.41697 -0.0052417349 -0.0065647135 -0.0030106418 -0.0061498495 -827.41697 0 22534 -827.41697 -827.41697 -0.015105461 -0.050814544 0.0014205991 0.0040775625 -827.41697 0 Loop time of 3.69574 on 1 procs for 965 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 = -827.317837171 -827.416973816 -827.416973816 Force two-norm initial, final = 11.916 6.19144e-05 Force max component initial, final = 11.34 5.96732e-05 Final line search alpha, max atom move = 1 5.96732e-05 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6856 | 2.6856 | 2.6856 | 0.0 | 72.67 Neigh | 0.4901 | 0.4901 | 0.4901 | 0.0 | 13.26 Comm | 0.15734 | 0.15734 | 0.15734 | 0.0 | 4.26 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.01 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.03 Other | | 0.3612 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22534 -826.6076 -826.6076 3483.7791 689.17921 -380.31997 10142.478 -826.6076 0 22600 -826.70859 -826.70859 8.2811926 -111.53037 612.56946 -476.19552 -826.70859 0 22700 -826.71236 -826.71236 -35.479379 -32.321802 -42.969537 -31.146797 -826.71236 0 22800 -826.71244 -826.71244 -1.4185158 3.1852503 0.84991282 -8.2907106 -826.71244 0 22900 -826.71245 -826.71245 2.3575633 -0.25499781 1.1277466 6.1999409 -826.71245 0 23000 -826.71245 -826.71245 -0.96781994 -0.44017983 -0.69710846 -1.7661715 -826.71245 0 23100 -826.71245 -826.71245 -0.45840616 0.068038644 -0.70394916 -0.73930797 -826.71245 0 23200 -826.71245 -826.71245 -0.6112691 -0.82949184 -0.16682937 -0.83748609 -826.71245 0 23300 -826.71245 -826.71245 -0.014193575 0.013973998 -0.020989277 -0.035565444 -826.71245 0 23400 -826.71245 -826.71245 -1.111012e-06 -8.8976254e-06 6.2013559e-06 -6.3676646e-07 -826.71245 0 23500 -826.71245 -826.71245 8.8974769e-08 1.7114994e-07 -2.0943567e-07 3.0521004e-07 -826.71245 0 23529 -826.71245 -826.71245 -9.1455445e-09 -1.3690947e-08 -1.5120586e-08 1.3748996e-09 -826.71245 0 Loop time of 3.75857 on 1 procs for 995 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 = -826.607603496 -826.712449708 -826.712449708 Force two-norm initial, final = 12.426 4.92813e-11 Force max component initial, final = 11.9094 1.77656e-11 Final line search alpha, max atom move = 1 1.77656e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8322 | 2.8322 | 2.8322 | 0.0 | 75.35 Neigh | 0.48518 | 0.48518 | 0.48518 | 0.0 | 12.91 Comm | 0.12444 | 0.12444 | 0.12444 | 0.0 | 3.31 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.03 Other | | 0.3152 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 233 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23529 -825.95142 -825.95142 3257.6428 199.02474 -214.0097 9787.9135 -825.95142 0 23600 -826.04673 -826.04673 -101.76653 -165.65321 -202.01467 62.36828 -826.04673 0 23700 -826.04804 -826.04804 5.3756748 -0.7027529 15.448161 1.3816164 -826.04804 0 23800 -826.04806 -826.04806 -0.13427992 1.7753316 1.7238818 -3.9020532 -826.04806 0 23900 -826.04807 -826.04807 -6.7732192 -24.916259 -0.28409429 4.8806954 -826.04807 0 24000 -826.04808 -826.04808 -0.21130138 -0.19291463 -0.19529889 -0.2456906 -826.04808 0 24100 -826.04808 -826.04808 -0.070267448 -0.038185869 -0.11036705 -0.062249423 -826.04808 0 24200 -826.04808 -826.04808 0.094891542 -0.06267758 0.18794374 0.15940847 -826.04808 0 24300 -826.04808 -826.04808 -0.011348208 -0.0083885303 -0.0084928503 -0.017163242 -826.04808 0 24400 -826.04808 -826.04808 -0.0044353498 -0.0080867067 -0.0086845284 0.0034651858 -826.04808 0 24500 -826.04808 -826.04808 -0.00036265031 -0.00022311801 -0.00023740808 -0.00062742484 -826.04808 0 24600 -826.04808 -826.04808 -0.00014195732 -0.0001652151 -0.00013744486 -0.00012321201 -826.04808 0 24682 -826.04808 -826.04808 2.2568312e-08 2.4948265e-08 -1.6654242e-08 5.9410913e-08 -826.04808 0 Loop time of 4.34505 on 1 procs for 1153 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 = -825.951418767 -826.048075315 -826.048075315 Force two-norm initial, final = 11.9607 2.94014e-10 Force max component initial, final = 11.5005 6.98017e-11 Final line search alpha, max atom move = 1 6.98017e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2635 | 3.2635 | 3.2635 | 0.0 | 75.11 Neigh | 0.57571 | 0.57571 | 0.57571 | 0.0 | 13.25 Comm | 0.16176 | 0.16176 | 0.16176 | 0.0 | 3.72 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.011062 | 0.011062 | 0.011062 | 0.0 | 0.25 Other | | 0.3328 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 235 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24682 -825.36473 -825.36473 2985.7876 -36.161726 -106.11489 9099.6395 -825.36473 0 24700 -825.43689 -825.43689 -1592.1576 -1198.7214 -576.18358 -3001.5679 -825.43689 0 24800 -825.44713 -825.44713 -33.647752 -73.990703 -19.584526 -7.3680281 -825.44713 0 24900 -825.44735 -825.44735 3.1782405 16.941965 7.9380956 -15.345339 -825.44735 0 25000 -825.44736 -825.44736 -6.4002128 -7.5813655 -9.5782937 -2.0409791 -825.44736 0 25100 -825.44736 -825.44736 0.45057782 -0.20806648 0.49724535 1.0625546 -825.44736 0 25200 -825.44736 -825.44736 -1.0074655 -1.2589251 0.064721464 -1.8281928 -825.44736 0 25300 -825.44736 -825.44736 -1.0723539 -0.70595827 -1.0642816 -1.4468219 -825.44736 0 25400 -825.44736 -825.44736 0.2976833 1.4822489 0.42959041 -1.0187894 -825.44736 0 25500 -825.44736 -825.44736 0.015318061 0.0081378821 -0.036220117 0.074036417 -825.44736 0 25600 -825.44736 -825.44736 -7.6791896e-05 -0.00014074242 -0.00020921993 0.00011958666 -825.44736 0 25700 -825.44736 -825.44736 -2.6125782e-06 -1.3125318e-05 -1.0850509e-05 1.6138092e-05 -825.44736 0 25800 -825.44736 -825.44736 -7.3418064e-08 3.1947101e-07 -6.2275904e-07 8.3033835e-08 -825.44736 0 25856 -825.44736 -825.44736 1.3055353e-07 2.2593014e-07 1.3026197e-07 3.5468483e-08 -825.44736 0 Loop time of 4.15383 on 1 procs for 1174 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 = -825.364725548 -825.447359778 -825.447359778 Force two-norm initial, final = 11.1071 3.63933e-10 Force max component initial, final = 10.6985 2.65815e-10 Final line search alpha, max atom move = 1 2.65815e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1186 | 3.1186 | 3.1186 | 0.0 | 75.08 Neigh | 0.50089 | 0.50089 | 0.50089 | 0.0 | 12.06 Comm | 0.13972 | 0.13972 | 0.13972 | 0.0 | 3.36 Output | 0.0029912 | 0.0029912 | 0.0029912 | 0.0 | 0.07 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.03 Other | | 0.3903 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 203 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25856 -824.85408 -824.85408 2657.0766 -196.83777 -43.25323 8211.3207 -824.85408 0 25900 -824.91767 -824.91767 -499.40415 -329.87423 -305.8155 -862.52271 -824.91767 0 26000 -824.92046 -824.92046 -35.485918 -40.226519 -14.526367 -51.704868 -824.92046 0 26100 -824.9205 -824.9205 5.3927352 6.7569798 7.1640863 2.2571396 -824.9205 0 26200 -824.92051 -824.92051 -0.55973546 -0.36179873 -0.75865929 -0.55874835 -824.92051 0 26300 -824.92051 -824.92051 -0.12786775 -0.20579715 -0.086917586 -0.090888506 -824.92051 0 26400 -824.92051 -824.92051 -0.0821445 0.0074505117 -0.23558529 -0.018298722 -824.92051 0 26500 -824.92051 -824.92051 -0.11317611 -0.10951477 -0.067312661 -0.1627009 -824.92051 0 26600 -824.92051 -824.92051 0.0061702527 -0.00050801226 -0.0032267121 0.022245482 -824.92051 0 26700 -824.92051 -824.92051 -0.00053910704 -0.00079712877 0.0090203313 -0.0098405237 -824.92051 0 26800 -824.92051 -824.92051 -0.00013714815 -0.00014894429 -0.00018916398 -7.3336187e-05 -824.92051 0 26900 -824.92051 -824.92051 -3.477122e-08 -3.9455319e-06 2.3681169e-06 1.4731013e-06 -824.92051 0 27000 -824.92051 -824.92051 -1.3396461e-08 7.5823607e-09 -4.7481895e-08 -2.8984986e-10 -824.92051 0 27016 -824.92051 -824.92051 -2.2852596e-09 5.9881198e-08 -2.1046113e-08 -4.5690863e-08 -824.92051 0 Loop time of 4.15019 on 1 procs for 1160 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 = -824.854083994 -824.920507083 -824.920507083 Force two-norm initial, final = 10.0144 9.90129e-11 Force max component initial, final = 9.65999 7.04909e-11 Final line search alpha, max atom move = 1 7.04909e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1147 | 3.1147 | 3.1147 | 0.0 | 75.05 Neigh | 0.43992 | 0.43992 | 0.43992 | 0.0 | 10.60 Comm | 0.15135 | 0.15135 | 0.15135 | 0.0 | 3.65 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.03 Other | | 0.4425 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59540 ave 59540 max 59540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59540 Ave neighs/atom = 513.276 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27016 -824.41881 -824.41881 2276.1255 -278.97686 -8.2339426 7115.5873 -824.41881 0 27100 -824.46885 -824.46885 -221.16231 -0.62289586 -389.6641 -273.19993 -824.46885 0 27200 -824.46923 -824.46923 -2.1945519 10.381325 -12.972015 -3.9929653 -824.46923 0 27300 -824.46924 -824.46924 -3.9464043 -0.45806639 -5.7335863 -5.6475601 -824.46924 0 27400 -824.46924 -824.46924 -0.33799756 -0.21246 0.89450043 -1.6960331 -824.46924 0 27500 -824.46924 -824.46924 0.092046523 0.019988312 0.019983867 0.23616739 -824.46924 0 27600 -824.46924 -824.46924 0.030998379 -0.32764602 0.080467909 0.34017324 -824.46924 0 27700 -824.46924 -824.46924 0.061543972 0.0453514 0.1168328 0.02244772 -824.46924 0 27800 -824.46924 -824.46924 0.012618132 0.0091090536 0.014019534 0.014725808 -824.46924 0 27900 -824.46924 -824.46924 0.00070770529 0.00060826973 0.00068378854 0.00083105759 -824.46924 0 27968 -824.46924 -824.46924 1.4393102e-06 -5.6950776e-06 4.5405881e-06 5.47242e-06 -824.46924 0 Loop time of 3.54678 on 1 procs for 952 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.418811723 -824.469242992 -824.469242992 Force two-norm initial, final = 8.68048 5.74286e-08 Force max component initial, final = 8.37566 1.45606e-08 Final line search alpha, max atom move = 1 1.45606e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5444 | 2.5444 | 2.5444 | 0.0 | 71.74 Neigh | 0.56679 | 0.56679 | 0.56679 | 0.0 | 15.98 Comm | 0.12808 | 0.12808 | 0.12808 | 0.0 | 3.61 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.03 Other | | 0.3061 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27968 -824.05441 -824.05441 1891.3327 -341.34001 9.9222857 6005.4158 -824.05441 0 28000 -824.08805 -824.08805 -89.260821 -111.89258 -63.864199 -92.025687 -824.08805 0 28100 -824.09077 -824.09077 -10.298796 2.3427868 -36.734938 3.4957642 -824.09077 0 28200 -824.09081 -824.09081 -2.9346719 -7.1755979 8.662666 -10.291084 -824.09081 0 28300 -824.09081 -824.09081 -1.2218176 0.46892994 -3.5180022 -0.61638046 -824.09081 0 28400 -824.09081 -824.09081 -4.5071283 -2.9578647 -4.3349563 -6.2285638 -824.09081 0 28500 -824.09081 -824.09081 -0.0041339277 0.10483432 -0.046673453 -0.070562648 -824.09081 0 28600 -824.09081 -824.09081 -0.0020799511 -0.0022162154 -0.0012753773 -0.0027482606 -824.09081 0 28700 -824.09081 -824.09081 -4.1520635e-05 -6.1386438e-06 -1.4343635e-05 -0.00010407963 -824.09081 0 28797 -824.09081 -824.09081 -1.2180491e-07 -1.6319583e-07 -7.0594012e-08 -1.3162489e-07 -824.09081 0 Loop time of 2.61108 on 1 procs for 829 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.054408595 -824.090813552 -824.090813552 Force two-norm initial, final = 7.331 2.91896e-10 Force max component initial, final = 7.07243 1.92284e-10 Final line search alpha, max atom move = 1 1.92284e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9525 | 1.9525 | 1.9525 | 0.0 | 74.78 Neigh | 0.33291 | 0.33291 | 0.33291 | 0.0 | 12.75 Comm | 0.088674 | 0.088674 | 0.088674 | 0.0 | 3.40 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.04 Other | | 0.2357 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 171 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28797 -823.75668 -823.75668 1517.4757 -380.76964 12.696184 4920.5005 -823.75668 0 28800 -823.7598 -823.7598 1632.678 582.73936 287.9707 4027.3239 -823.7598 0 28900 -823.78146 -823.78146 13.00278 39.612707 -4.9144682 4.3101003 -823.78146 0 29000 -823.7815 -823.7815 -3.7559528 -1.2732693 -6.1443226 -3.8502663 -823.7815 0 29100 -823.78151 -823.78151 0.55544049 1.1318324 1.8923075 -1.3578184 -823.78151 0 29200 -823.78151 -823.78151 -0.53768921 0.17877813 -0.23685019 -1.5549956 -823.78151 0 29300 -823.78151 -823.78151 -0.46411527 -0.14639228 -0.69096759 -0.55498595 -823.78151 0 29400 -823.78151 -823.78151 0.1084262 -0.19112204 0.31798988 0.19841075 -823.78151 0 29500 -823.78151 -823.78151 0.053165113 0.078305832 -0.0032955027 0.08448501 -823.78151 0 29600 -823.78151 -823.78151 -0.00016017562 -0.00093693352 -0.00062807698 0.0010844836 -823.78151 0 29700 -823.78151 -823.78151 -2.8366379e-06 -1.8034049e-06 -2.3828486e-06 -4.3236602e-06 -823.78151 0 29727 -823.78151 -823.78151 1.5863031e-07 1.0602794e-07 1.9230825e-07 1.7755476e-07 -823.78151 0 Loop time of 1.93132 on 1 procs for 930 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 = -823.756682266 -823.781508158 -823.781508158 Force two-norm initial, final = 6.01363 3.94312e-10 Force max component initial, final = 5.79726 2.26648e-10 Final line search alpha, max atom move = 1 2.26648e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 74.40 Neigh | 0.21647 | 0.21647 | 0.21647 | 0.0 | 11.21 Comm | 0.085891 | 0.085891 | 0.085891 | 0.0 | 4.45 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.05 Other | | 0.1908 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 114 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 : 29727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29727 -823.52237 -823.52237 1173.2382 -352.53993 -9.037429 3881.2918 -823.52237 0 29800 -823.53769 -823.53769 -7.1755728 -35.712654 36.538598 -22.352663 -823.53769 0 29900 -823.53801 -823.53801 1.4074303 -0.78327305 1.6065619 3.3990021 -823.53801 0 30000 -823.53801 -823.53801 1.0045106 0.46904787 1.2604794 1.2840044 -823.53801 0 30100 -823.53801 -823.53801 -0.11714176 0.081564792 0.019557843 -0.45254792 -823.53801 0 30200 -823.53801 -823.53801 0.37278343 0.33091539 0.42944132 0.35799359 -823.53801 0 30300 -823.53801 -823.53801 -0.0039873525 -0.012146339 -0.068561535 0.068745816 -823.53801 0 30400 -823.53801 -823.53801 -0.0011806444 0.0096370703 -0.0056189276 -0.0075600759 -823.53801 0 30500 -823.53801 -823.53801 7.7324776e-08 -2.9679779e-06 -3.6181682e-06 6.8181205e-06 -823.53801 0 30600 -823.53801 -823.53801 -3.9337435e-10 -3.6132606e-08 -1.1155665e-08 4.6108149e-08 -823.53801 0 30619 -823.53801 -823.53801 7.8750783e-10 -1.8123076e-08 -5.8581323e-09 2.6343732e-08 -823.53801 0 Loop time of 2.98934 on 1 procs for 892 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 = -823.522367021 -823.538012257 -823.538012257 Force two-norm initial, final = 4.74777 4.25503e-11 Force max component initial, final = 4.57454 3.10491e-11 Final line search alpha, max atom move = 1 3.10491e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2572 | 2.2572 | 2.2572 | 0.0 | 75.51 Neigh | 0.36741 | 0.36741 | 0.36741 | 0.0 | 12.29 Comm | 0.12514 | 0.12514 | 0.12514 | 0.0 | 4.19 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.03 Other | | 0.2384 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 158 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 : 30619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30619 -823.34742 -823.34742 906.03757 -221.64278 32.755422 2907.0001 -823.34742 0 30700 -823.35605 -823.35605 -124.47861 -26.957696 -405.47179 58.993655 -823.35605 0 30800 -823.35629 -823.35629 -0.20141298 0.56984458 2.2592023 -3.4332858 -823.35629 0 30900 -823.35629 -823.35629 -6.1941062 -9.7462376 -0.59871013 -8.2373711 -823.35629 0 31000 -823.35629 -823.35629 -0.25994698 -0.17693277 -0.93051411 0.32760594 -823.35629 0 31100 -823.35629 -823.35629 -0.041906989 -0.03653828 0.029569787 -0.11875248 -823.35629 0 31200 -823.35629 -823.35629 -0.00055498259 -0.0002093861 -0.0006859031 -0.00076965858 -823.35629 0 31300 -823.35629 -823.35629 -0.00020894994 -3.6915023e-05 -0.00018275251 -0.00040718229 -823.35629 0 31400 -823.35629 -823.35629 -6.348386e-08 -8.510474e-08 -6.7074145e-08 -3.8272695e-08 -823.35629 0 31422 -823.35629 -823.35629 -8.875954e-09 4.3047888e-08 7.8245344e-09 -7.7500285e-08 -823.35629 0 Loop time of 2.76122 on 1 procs for 803 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.347421456 -823.356291215 -823.356291215 Force two-norm initial, final = 3.55087 1.60155e-10 Force max component initial, final = 3.42721 9.13699e-11 Final line search alpha, max atom move = 1 9.13699e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0995 | 2.0995 | 2.0995 | 0.0 | 76.04 Neigh | 0.3063 | 0.3063 | 0.3063 | 0.0 | 11.09 Comm | 0.083467 | 0.083467 | 0.083467 | 0.0 | 3.02 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.03 Other | | 0.2708 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31422 -823.23 -823.23 568.83611 -197.59363 7.3365859 1896.7654 -823.23 0 31500 -823.2339 -823.2339 31.512472 11.227037 77.670188 5.6401913 -823.2339 0 31600 -823.23396 -823.23396 -1.6673541 -4.0129428 -2.0572838 1.0681644 -823.23396 0 31700 -823.23396 -823.23396 -0.22709925 -0.28475859 -3.0707083 2.6741692 -823.23396 0 31800 -823.23396 -823.23396 0.43406617 -1.5613239 0.3927459 2.4707765 -823.23396 0 31900 -823.23396 -823.23396 0.37588861 0.39332875 -0.58716623 1.3215033 -823.23396 0 32000 -823.23396 -823.23396 0.27019193 -0.22719836 -0.10907004 1.1468442 -823.23396 0 32100 -823.23396 -823.23396 0.31563872 0.31084044 0.27089195 0.36518376 -823.23396 0 32101 -823.23396 -823.23396 -0.031934336 -0.11245404 0.022450459 -0.0057994261 -823.23396 0 Loop time of 2.19026 on 1 procs for 679 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 = -823.229996155 -823.233963926 -823.233963926 Force two-norm initial, final = 2.32541 0.00024427 Force max component initial, final = 2.2367 0.000132629 Final line search alpha, max atom move = 1 0.000132629 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7243 | 1.7243 | 1.7243 | 0.0 | 78.73 Neigh | 0.19918 | 0.19918 | 0.19918 | 0.0 | 9.09 Comm | 0.06846 | 0.06846 | 0.06846 | 0.0 | 3.13 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.03 Other | | 0.1974 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32101 -823.168 -823.168 313.94364 -91.9527 7.713452 1026.0702 -823.168 0 32200 -823.16914 -823.16914 -14.033789 1.1972178 -20.993799 -22.304786 -823.16914 0 32300 -823.16914 -823.16914 -2.3213666 -1.2936793 -6.262705 0.59228434 -823.16914 0 32400 -823.16914 -823.16914 0.11628562 0.2488753 0.0071172958 0.092864264 -823.16914 0 32500 -823.16914 -823.16914 0.20034195 -0.10551212 0.13983972 0.56669825 -823.16914 0 32600 -823.16914 -823.16914 0.016750552 0.011798902 0.024864263 0.013588491 -823.16914 0 32700 -823.16914 -823.16914 1.7474146e-06 -1.8139451e-06 1.7935829e-05 -1.087964e-05 -823.16914 0 32800 -823.16914 -823.16914 3.1042673e-06 3.4992623e-06 1.8288555e-06 3.9846843e-06 -823.16914 0 32897 -823.16914 -823.16914 -5.2562054e-08 5.6372892e-08 3.4651946e-08 -2.48711e-07 -823.16914 0 Loop time of 2.59096 on 1 procs for 796 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 = -823.167999543 -823.169142365 -823.169142365 Force two-norm initial, final = 1.25439 3.04997e-10 Force max component initial, final = 1.21014 2.93328e-10 Final line search alpha, max atom move = 1 2.93328e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0636 | 2.0636 | 2.0636 | 0.0 | 79.64 Neigh | 0.16573 | 0.16573 | 0.16573 | 0.0 | 6.40 Comm | 0.12648 | 0.12648 | 0.12648 | 0.0 | 4.88 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.03 Other | | 0.2342 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 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 : 32897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32897 -823.1604 -823.1604 64.317623 36.937306 4.1030338 151.91253 -823.1604 0 32900 -823.1604 -823.1604 47.321884 28.680056 37.756087 75.529508 -823.1604 0 33000 -823.16042 -823.16042 -0.94370212 -0.029851814 -0.99562086 -1.8056337 -823.16042 0 33100 -823.16042 -823.16042 -0.13763776 0.022410027 -0.39137261 -0.043950704 -823.16042 0 33200 -823.16042 -823.16042 -0.032613835 -0.059295719 -0.0020584076 -0.036487378 -823.16042 0 33300 -823.16042 -823.16042 -0.00016704029 -0.00012304129 -0.00011983782 -0.00025824175 -823.16042 0 33400 -823.16042 -823.16042 1.3231117e-09 9.1604047e-07 3.7905197e-07 -1.2911231e-06 -823.16042 0 33431 -823.16042 -823.16042 2.0440807e-08 -1.0689881e-08 5.2737566e-08 1.9274736e-08 -823.16042 0 Loop time of 1.67513 on 1 procs for 534 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 = -823.16039642 -823.160419632 -823.160419632 Force two-norm initial, final = 0.189293 1.42569e-10 Force max component initial, final = 0.179179 6.22042e-11 Final line search alpha, max atom move = 1 6.22042e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3693 | 1.3693 | 1.3693 | 0.0 | 81.74 Neigh | 0.081104 | 0.081104 | 0.081104 | 0.0 | 4.84 Comm | 0.062608 | 0.062608 | 0.062608 | 0.0 | 3.74 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.03 Other | | 0.1614 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 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 : 33431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33431 -823.20697 -823.20697 -268.64448 36.62397 -80.536284 -762.02112 -823.20697 0 33500 -823.20758 -823.20758 -39.008842 -15.427769 -80.887116 -20.711643 -823.20758 0 33600 -823.2076 -823.2076 -2.7584018 -5.1565732 -1.3233094 -1.7953226 -823.2076 0 33700 -823.2076 -823.2076 0.66192794 -1.2225306 2.3046915 0.90362284 -823.2076 0 33800 -823.2076 -823.2076 1.0792656 -0.23913501 1.8798348 1.5970969 -823.2076 0 33900 -823.2076 -823.2076 0.33568264 0.4330041 0.50336131 0.070682521 -823.2076 0 34000 -823.2076 -823.2076 -0.19045093 -0.31453025 -0.44178388 0.18496133 -823.2076 0 34100 -823.2076 -823.2076 0.028383723 0.025045924 0.11061439 -0.050509147 -823.2076 0 34200 -823.2076 -823.2076 -0.0045002579 -0.0034748783 -0.011954518 0.0019286229 -823.2076 0 34300 -823.2076 -823.2076 2.7957624e-05 -4.913349e-05 8.0301081e-05 5.2705282e-05 -823.2076 0 34400 -823.2076 -823.2076 -7.5481851e-07 4.822901e-06 1.5649456e-05 -2.2736812e-05 -823.2076 0 34500 -823.2076 -823.2076 9.8194069e-08 1.6083183e-07 -1.7392235e-08 1.5114261e-07 -823.2076 0 34548 -823.2076 -823.2076 7.4187584e-08 1.3642152e-08 4.8599567e-08 1.6032103e-07 -823.2076 0 Loop time of 3.19638 on 1 procs for 1117 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 = -823.206966415 -823.20759567 -823.20759567 Force two-norm initial, final = 0.932159 2.09197e-10 Force max component initial, final = 0.898807 1.89098e-10 Final line search alpha, max atom move = 1 1.89098e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.529 | 2.529 | 2.529 | 0.0 | 79.12 Neigh | 0.26588 | 0.26588 | 0.26588 | 0.0 | 8.32 Comm | 0.11146 | 0.11146 | 0.11146 | 0.0 | 3.49 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.04 Other | | 0.2886 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34548 -823.30878 -823.30878 -455.46348 154.4815 5.4203205 -1526.2923 -823.30878 0 34600 -823.31144 -823.31144 -14.635271 -15.430085 -13.115909 -15.35982 -823.31144 0 34700 -823.31156 -823.31156 -2.7246105 1.5756918 -5.6203077 -4.1292155 -823.31156 0 34800 -823.31156 -823.31156 -0.34851193 -4.1002893 0.53823341 2.5165201 -823.31156 0 34900 -823.31156 -823.31156 -1.3422857 -0.23028621 -2.9770066 -0.81956416 -823.31156 0 35000 -823.31156 -823.31156 -0.30497217 -0.22360212 -0.18243449 -0.50887991 -823.31156 0 35100 -823.31156 -823.31156 -0.10800906 -0.045630787 -0.092116975 -0.18627941 -823.31156 0 35200 -823.31156 -823.31156 -0.00083801828 -0.10588098 -0.11807765 0.22144458 -823.31156 0 35300 -823.31156 -823.31156 0.0022334615 -0.00077742495 0.0040831904 0.003394619 -823.31156 0 35400 -823.31156 -823.31156 -2.7777645e-05 0.00022886777 7.9353065e-05 -0.00039155377 -823.31156 0 35500 -823.31156 -823.31156 -7.9378273e-07 6.3910433e-06 -5.8686211e-06 -2.9037703e-06 -823.31156 0 35600 -823.31156 -823.31156 -3.3428868e-08 2.2548187e-07 -3.8952617e-07 6.3757694e-08 -823.31156 0 35700 -823.31156 -823.31156 -5.0893781e-08 6.5685275e-08 -2.0978035e-08 -1.9738858e-07 -823.31156 0 35751 -823.31156 -823.31156 4.8138359e-09 3.6136588e-09 1.9018498e-09 8.9259993e-09 -823.31156 0 Loop time of 3.58878 on 1 procs for 1203 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 = -823.308781042 -823.311564971 -823.311564971 Force two-norm initial, final = 1.87126 1.81104e-11 Force max component initial, final = 1.80015 1.05275e-11 Final line search alpha, max atom move = 1 1.05275e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8211 | 2.8211 | 2.8211 | 0.0 | 78.61 Neigh | 0.23362 | 0.23362 | 0.23362 | 0.0 | 6.51 Comm | 0.15102 | 0.15102 | 0.15102 | 0.0 | 4.21 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.01691 | 0.01691 | 0.01691 | 0.0 | 0.47 Other | | 0.3659 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59313 ave 59313 max 59313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59313 Ave neighs/atom = 511.319 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35751 -823.46781 -823.46781 -754.61258 178.13983 -30.183816 -2411.7938 -823.46781 0 35800 -823.47425 -823.47425 -149.33287 -77.727405 -75.59948 -294.67174 -823.47425 0 35900 -823.47461 -823.47461 2.5404759 17.885199 8.9927368 -19.256509 -823.47461 0 36000 -823.47461 -823.47461 1.2195858 -0.1223366 2.1991504 1.5819437 -823.47461 0 36100 -823.47461 -823.47461 0.77868538 1.7846152 -0.12510572 0.67654667 -823.47461 0 36200 -823.47461 -823.47461 0.059844701 0.042546892 0.064215185 0.072772027 -823.47461 0 36300 -823.47461 -823.47461 -0.0073291348 0.015263644 -0.020023234 -0.017227815 -823.47461 0 36400 -823.47461 -823.47461 -0.00022105508 -0.00070781649 -0.00060244125 0.00064709249 -823.47461 0 36500 -823.47461 -823.47461 1.3316211e-05 1.7972463e-05 6.498142e-06 1.5478026e-05 -823.47461 0 36570 -823.47461 -823.47461 7.4284637e-09 -3.2563881e-08 6.045167e-08 -5.6023974e-09 -823.47461 0 Loop time of 2.38364 on 1 procs for 819 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.467811005 -823.474608883 -823.474608883 Force two-norm initial, final = 2.94516 1.2749e-10 Force max component initial, final = 2.84417 7.12763e-11 Final line search alpha, max atom move = 1 7.12763e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7087 | 1.7087 | 1.7087 | 0.0 | 71.68 Neigh | 0.34385 | 0.34385 | 0.34385 | 0.0 | 14.43 Comm | 0.11016 | 0.11016 | 0.11016 | 0.0 | 4.62 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00088525 | 0.00088525 | 0.00088525 | 0.0 | 0.04 Other | | 0.2198 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36570 -823.68598 -823.68598 -990.66192 251.25164 5.3981462 -3228.6356 -823.68598 0 36600 -823.6971 -823.6971 -27.9384 26.508939 -84.208192 -26.115947 -823.6971 0 36700 -823.69841 -823.69841 9.4368964 9.4679607 -1.086283 19.929011 -823.69841 0 36800 -823.69842 -823.69842 0.30084653 -0.53859889 1.4490661 -0.0079276739 -823.69842 0 36900 -823.69842 -823.69842 1.4422445 3.0134382 -0.9313402 2.2446356 -823.69842 0 37000 -823.69842 -823.69842 -0.0030776327 0.019147055 -0.026562315 -0.0018176382 -823.69842 0 37100 -823.69842 -823.69842 0.0047766218 0.0025035591 0.0063004964 0.0055258099 -823.69842 0 37200 -823.69842 -823.69842 0.00015189568 0.00042112727 0.00045687914 -0.00042231936 -823.69842 0 37300 -823.69842 -823.69842 4.2751284e-08 2.4874004e-08 -1.3147325e-07 2.348531e-07 -823.69842 0 37400 -823.69842 -823.69842 1.0446828e-08 -5.3103278e-09 4.2474625e-08 -5.8238136e-09 -823.69842 0 37490 -823.69842 -823.69842 -8.3293293e-09 -4.6384283e-09 -9.9591496e-09 -1.039041e-08 -823.69842 0 Loop time of 2.84546 on 1 procs for 920 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 = -823.685979912 -823.698418867 -823.698418867 Force two-norm initial, final = 3.94391 1.98553e-11 Force max component initial, final = 3.80668 1.22506e-11 Final line search alpha, max atom move = 1 1.22506e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2665 | 2.2665 | 2.2665 | 0.0 | 79.65 Neigh | 0.23319 | 0.23319 | 0.23319 | 0.0 | 8.20 Comm | 0.077693 | 0.077693 | 0.077693 | 0.0 | 2.73 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.03 Other | | 0.2669 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59317 ave 59317 max 59317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59317 Ave neighs/atom = 511.353 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37490 -823.96645 -823.96645 -1263.0198 272.41676 -18.278186 -4043.1979 -823.96645 0 37500 -823.98128 -823.98128 -1541.4963 -3284.9793 -857.01559 -482.49414 -823.98128 0 37600 -823.98621 -823.98621 144.64258 74.347147 56.775567 302.80503 -823.98621 0 37700 -823.98638 -823.98638 -10.359923 -6.2294768 -16.278745 -8.5715468 -823.98638 0 37800 -823.98638 -823.98638 -0.7879578 -0.39893594 -0.81659378 -1.1483437 -823.98638 0 37900 -823.98638 -823.98638 -0.32021106 -0.4503403 -0.38610224 -0.12419064 -823.98638 0 38000 -823.98638 -823.98638 -0.098274536 -0.11913635 -0.031089033 -0.14459823 -823.98638 0 38100 -823.98638 -823.98638 -0.020215763 -0.10693017 0.14195256 -0.095669679 -823.98638 0 38200 -823.98638 -823.98638 -0.22359603 -0.20529673 -0.22328365 -0.24220771 -823.98638 0 38300 -823.98638 -823.98638 0.00052473608 0.00019962462 3.4585673e-05 0.001339998 -823.98638 0 38400 -823.98638 -823.98638 0.00056909679 0.00091252333 0.00079992062 -5.1535703e-06 -823.98638 0 38500 -823.98638 -823.98638 1.1649583e-05 1.0352607e-05 1.0405143e-05 1.4191001e-05 -823.98638 0 38553 -823.98638 -823.98638 1.6755935e-08 5.3748919e-08 6.6176815e-08 -6.9657928e-08 -823.98638 0 Loop time of 2.58643 on 1 procs for 1063 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 = -823.966450276 -823.986384461 -823.986384461 Force two-norm initial, final = 4.93623 2.49687e-10 Force max component initial, final = 4.7658 8.21067e-11 Final line search alpha, max atom move = 1 8.21067e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0409 | 2.0409 | 2.0409 | 0.0 | 78.91 Neigh | 0.23085 | 0.23085 | 0.23085 | 0.0 | 8.93 Comm | 0.066647 | 0.066647 | 0.066647 | 0.0 | 2.58 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.05 Other | | 0.2466 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59333 ave 59333 max 59333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59333 Ave neighs/atom = 511.491 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38553 -824.31328 -824.31328 -1504.4757 310.12541 5.3259022 -4828.8783 -824.31328 0 38600 -824.34062 -824.34062 717.28334 951.04117 856.63318 344.17566 -824.34062 0 38700 -824.34242 -824.34242 -20.132097 -39.245238 -14.308808 -6.8422445 -824.34242 0 38800 -824.34244 -824.34244 -1.0859963 -0.81701297 -6.2557519 3.8147759 -824.34244 0 38900 -824.34245 -824.34245 -0.37994563 -0.096861785 -0.4872498 -0.55572529 -824.34245 0 39000 -824.34245 -824.34245 -0.52175923 -0.60433083 -0.47476302 -0.48618385 -824.34245 0 39100 -824.34245 -824.34245 -0.011434189 -0.013377607 -0.023607384 0.002682425 -824.34245 0 39200 -824.34245 -824.34245 -0.00035019752 0.00062729481 0.0005940476 -0.002271935 -824.34245 0 39300 -824.34245 -824.34245 -1.5604341e-06 -5.404905e-06 -2.1114882e-06 2.8350908e-06 -824.34245 0 39353 -824.34245 -824.34245 -2.1086173e-08 -2.3481093e-08 -1.245953e-08 -2.7317895e-08 -824.34245 0 Loop time of 2.20994 on 1 procs for 800 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 = -824.313280632 -824.34244551 -824.34244551 Force two-norm initial, final = 5.89628 9.37134e-11 Force max component initial, final = 5.68995 3.21892e-11 Final line search alpha, max atom move = 1 3.21892e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.568 | 1.568 | 1.568 | 0.0 | 70.95 Neigh | 0.34438 | 0.34438 | 0.34438 | 0.0 | 15.58 Comm | 0.074574 | 0.074574 | 0.074574 | 0.0 | 3.37 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.04 Other | | 0.2219 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59333 ave 59333 max 59333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59333 Ave neighs/atom = 511.491 Neighbor list builds = 176 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 : 39353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39353 -824.73004 -824.73004 -1792.373 252.06147 -4.7770813 -5624.4035 -824.73004 0 39400 -824.76866 -824.76866 -87.12995 -84.780733 213.58354 -390.19266 -824.76866 0 39500 -824.77035 -824.77035 2.9128929 -35.573392 46.18867 -1.8765999 -824.77035 0 39600 -824.7704 -824.7704 20.997278 9.5197753 47.439163 6.0328955 -824.7704 0 39700 -824.77041 -824.77041 -10.828026 21.417019 -1.3118024 -52.589294 -824.77041 0 39800 -824.77042 -824.77042 -0.16008858 -0.055782033 -0.0418902 -0.38259349 -824.77042 0 39900 -824.77042 -824.77042 -0.99485871 -0.62908976 -0.45288625 -1.9026001 -824.77042 0 40000 -824.77042 -824.77042 -0.10349918 0.052652 -0.10293188 -0.26021767 -824.77042 0 40100 -824.77042 -824.77042 -0.0038472323 -0.079188719 0.017668713 0.049978309 -824.77042 0 40200 -824.77042 -824.77042 -0.00013873232 -0.0031844889 -0.00046064003 0.003228932 -824.77042 0 40300 -824.77042 -824.77042 -7.7251293e-08 1.0218758e-06 1.5385086e-07 -1.4074805e-06 -824.77042 0 40375 -824.77042 -824.77042 8.1209412e-08 4.2867922e-08 9.6559625e-08 1.0420069e-07 -824.77042 0 Loop time of 3.26705 on 1 procs for 1022 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 = -824.730037841 -824.770417358 -824.770417358 Force two-norm initial, final = 6.86153 1.82763e-10 Force max component initial, final = 6.62463 1.22732e-10 Final line search alpha, max atom move = 1 1.22732e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2302 | 2.2302 | 2.2302 | 0.0 | 68.26 Neigh | 0.57331 | 0.57331 | 0.57331 | 0.0 | 17.55 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 3.10 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.03 Other | | 0.361 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 233 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40375 -825.21976 -825.21976 -2065.5229 184.90744 -14.033342 -6367.4427 -825.21976 0 40400 -825.26795 -825.26795 23.943031 47.1462 -160.24992 184.93281 -825.26795 0 40500 -825.27283 -825.27283 2.6186104 -18.302236 19.07765 7.0804173 -825.27283 0 40600 -825.27288 -825.27288 -1.8644717 -1.1416047 -2.0268579 -2.4249526 -825.27288 0 40700 -825.27288 -825.27288 1.7758309 3.4815408 -2.5052203 4.3511721 -825.27288 0 40800 -825.27289 -825.27289 1.8104588 -0.026700802 3.5704643 1.887613 -825.27289 0 40900 -825.27289 -825.27289 0.54494737 1.668816 -0.75779509 0.72382123 -825.27289 0 41000 -825.27289 -825.27289 0.010523472 -0.19332673 0.14923112 0.07566603 -825.27289 0 41100 -825.27289 -825.27289 0.023947592 -0.071488579 -0.0068365888 0.15016794 -825.27289 0 41200 -825.27289 -825.27289 0.00037688411 -7.9614354e-05 0.00048414563 0.00072612104 -825.27289 0 41300 -825.27289 -825.27289 -0.00011313599 -0.00012488898 -0.00012213137 -9.2387612e-05 -825.27289 0 41347 -825.27289 -825.27289 -1.6236136e-07 1.0569078e-06 -1.6858149e-06 1.4182302e-07 -825.27289 0 Loop time of 2.37571 on 1 procs for 972 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 = -825.219761387 -825.27288569 -825.27288569 Force two-norm initial, final = 7.76631 2.40604e-09 Force max component initial, final = 7.49623 1.98371e-09 Final line search alpha, max atom move = 1 1.98371e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8355 | 1.8355 | 1.8355 | 0.0 | 77.26 Neigh | 0.21354 | 0.21354 | 0.21354 | 0.0 | 8.99 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 5.21 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.04 Other | | 0.2016 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59490 Ave neighs/atom = 512.845 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41347 -825.78353 -825.78353 -2303.5473 67.501355 57.257546 -7035.4009 -825.78353 0 41400 -825.84688 -825.84688 87.734442 274.31838 46.5179 -57.63295 -825.84688 0 41500 -825.84979 -825.84979 81.821561 68.49661 66.810629 110.15745 -825.84979 0 41600 -825.84983 -825.84983 5.2662516 17.848557 1.2927715 -3.3425739 -825.84983 0 41700 -825.84984 -825.84984 0.97313958 1.4277008 0.61356433 0.87815358 -825.84984 0 41800 -825.84984 -825.84984 -0.047745781 -0.10828037 -0.32398498 0.289028 -825.84984 0 41821 -825.84984 -825.84984 -0.25396555 -0.19576685 -0.4124714 -0.15365839 -825.84984 0 Loop time of 1.80435 on 1 procs for 474 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 = -825.783531789 -825.849837663 -825.849837663 Force two-norm initial, final = 8.58156 0.000654325 Force max component initial, final = 8.27808 0.000485072 Final line search alpha, max atom move = 1 0.000485072 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1456 | 1.1456 | 1.1456 | 0.0 | 63.49 Neigh | 0.4618 | 0.4618 | 0.4618 | 0.0 | 25.59 Comm | 0.053484 | 0.053484 | 0.053484 | 0.0 | 2.96 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.03 Other | | 0.1428 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41821 -826.41578 -826.41578 -2540.4824 -150.09845 105.52484 -7576.8736 -826.41578 0 41900 -826.49274 -826.49274 79.886032 -102.00121 185.82447 155.83484 -826.49274 0 42000 -826.49446 -826.49446 8.5629698 19.08308 13.361371 -6.7555417 -826.49446 0 42100 -826.49448 -826.49448 3.9327405 -2.4472154 9.2863316 4.9591053 -826.49448 0 42200 -826.49448 -826.49448 0.070526999 -0.44595888 -0.033935026 0.6914749 -826.49448 0 42300 -826.49448 -826.49448 -0.079483831 -0.13191762 -0.060210486 -0.046323386 -826.49448 0 42331 -826.49448 -826.49448 0.0077483165 0.0056076483 0.010402867 0.0072344343 -826.49448 0 Loop time of 1.76316 on 1 procs for 510 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 = -826.415776415 -826.494483413 -826.494483413 Force two-norm initial, final = 9.2475 1.69344e-05 Force max component initial, final = 8.90993 1.22262e-05 Final line search alpha, max atom move = 1 1.22262e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1676 | 1.1676 | 1.1676 | 0.0 | 66.22 Neigh | 0.28357 | 0.28357 | 0.28357 | 0.0 | 16.08 Comm | 0.11787 | 0.11787 | 0.11787 | 0.0 | 6.68 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.03 Other | | 0.1934 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42331 -827.10129 -827.10129 -2661.5402 -377.29404 241.52828 -7848.8549 -827.10129 0 42400 -827.18594 -827.18594 -309.32296 -313.80702 -337.216 -276.94586 -827.18594 0 42500 -827.18788 -827.18788 -0.97841416 -6.4884781 10.602688 -7.0494526 -827.18788 0 42600 -827.18797 -827.18797 -0.86031368 -6.4761573 1.5121765 2.3830397 -827.18797 0 42700 -827.18797 -827.18797 -12.681114 -9.2576231 -9.505925 -19.279794 -827.18797 0 42800 -827.18797 -827.18797 -0.24201644 0.97006464 0.69665129 -2.3927653 -827.18797 0 42900 -827.18797 -827.18797 -0.038945186 -0.16056999 0.072740847 -0.02900641 -827.18797 0 43000 -827.18797 -827.18797 -0.0090781 -0.019643501 -0.0089044343 0.0013136358 -827.18797 0 43100 -827.18797 -827.18797 -1.9741634e-05 0.0015245374 0.0010927621 -0.0026765245 -827.18797 0 43200 -827.18797 -827.18797 -9.7291556e-08 -4.9129296e-07 1.6786376e-07 3.1554527e-08 -827.18797 0 43260 -827.18797 -827.18797 -1.1467699e-07 -9.0914602e-08 -9.5292965e-08 -1.5782341e-07 -827.18797 0 Loop time of 3.20517 on 1 procs for 929 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 = -827.101286166 -827.187970285 -827.187970285 Force two-norm initial, final = 9.59822 2.57877e-10 Force max component initial, final = 9.22394 1.85487e-10 Final line search alpha, max atom move = 1 1.85487e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3272 | 2.3272 | 2.3272 | 0.0 | 72.61 Neigh | 0.47446 | 0.47446 | 0.47446 | 0.0 | 14.80 Comm | 0.15602 | 0.15602 | 0.15602 | 0.0 | 4.87 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.03 Other | | 0.2463 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 194 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43260 -827.80707 -827.80707 -2679.3001 -716.84465 424.11751 -7745.1732 -827.80707 0 43300 -827.88923 -827.88923 -146.15143 -22.452259 -291.63483 -124.36719 -827.88923 0 43400 -827.89364 -827.89364 24.404584 52.889312 -60.694112 81.018552 -827.89364 0 43500 -827.89378 -827.89378 -6.093445 -11.778142 2.2777105 -8.7799035 -827.89378 0 43600 -827.89379 -827.89379 6.2994406 8.1626148 4.7969671 5.9387401 -827.89379 0 43700 -827.89379 -827.89379 0.17849411 -0.34517525 0.64030552 0.24035205 -827.89379 0 43800 -827.89379 -827.89379 0.0068339355 -0.031637576 0.047237813 0.0049015689 -827.89379 0 43900 -827.89379 -827.89379 0.0079612424 0.00076371148 0.016732738 0.0063872773 -827.89379 0 43957 -827.89379 -827.89379 -0.00033789701 -0.00063052896 -0.00017400062 -0.00020916144 -827.89379 0 Loop time of 1.84674 on 1 procs for 697 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 = -827.807074313 -827.893786533 -827.893786533 Force two-norm initial, final = 9.51452 1.13934e-06 Force max component initial, final = 9.09629 7.39982e-07 Final line search alpha, max atom move = 1 7.39982e-07 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2706 | 1.2706 | 1.2706 | 0.0 | 68.80 Neigh | 0.37649 | 0.37649 | 0.37649 | 0.0 | 20.39 Comm | 0.077858 | 0.077858 | 0.077858 | 0.0 | 4.22 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.04 Other | | 0.1209 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 211 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43957 -828.47878 -828.47878 -2534.3461 -1125.84 647.30105 -7124.4994 -828.47878 0 44000 -828.54747 -828.54747 -41.566996 40.98725 -165.8063 0.11805892 -828.54747 0 44100 -828.55205 -828.55205 22.002603 21.366483 24.141531 20.499796 -828.55205 0 44200 -828.55212 -828.55212 11.825251 0.93627286 28.319517 6.2199623 -828.55212 0 44300 -828.55213 -828.55213 -0.9895363 3.0302747 -2.6629961 -3.3358875 -828.55213 0 44400 -828.55213 -828.55213 -4.623384 -5.3884998 -3.6460549 -4.8355974 -828.55213 0 44500 -828.55214 -828.55214 -0.052488381 -0.27605794 0.32342613 -0.20483333 -828.55214 0 44600 -828.55214 -828.55214 -0.0018454843 0.089723517 0.0086746357 -0.10393461 -828.55214 0 44700 -828.55214 -828.55214 0.0079469087 -0.04168273 0.11615401 -0.050630552 -828.55214 0 44800 -828.55214 -828.55214 0.00023969536 0.0010296387 -0.001005414 0.00069486138 -828.55214 0 44900 -828.55214 -828.55214 8.1084342e-08 6.4507825e-06 -6.1289537e-06 -7.8575763e-08 -828.55214 0 45000 -828.55214 -828.55214 -1.7027007e-08 -2.3172933e-08 -8.6241693e-09 -1.9283919e-08 -828.55214 0 45015 -828.55214 -828.55214 1.616555e-09 6.3320534e-09 1.3371875e-09 -2.8195758e-09 -828.55214 0 Loop time of 2.58881 on 1 procs for 1058 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 = -828.47877577 -828.55213515 -828.55213515 Force two-norm initial, final = 8.84104 1.26704e-11 Force max component initial, final = 8.36216 7.42749e-12 Final line search alpha, max atom move = 1 7.42749e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8395 | 1.8395 | 1.8395 | 0.0 | 71.06 Neigh | 0.38062 | 0.38062 | 0.38062 | 0.0 | 14.70 Comm | 0.067533 | 0.067533 | 0.067533 | 0.0 | 2.61 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.04 Other | | 0.2998 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 220 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45015 -829.03728 -829.03728 -2085.7569 -1553.241 1031.4301 -5735.4599 -829.03728 0 45100 -829.08377 -829.08377 142.20267 392.23871 125.23855 -90.869268 -829.08377 0 45200 -829.08463 -829.08463 -0.35829983 5.7188719 -5.8185554 -0.97521598 -829.08463 0 45300 -829.08464 -829.08464 -3.2184067 3.4471152 -8.3078141 -4.7945212 -829.08464 0 45400 -829.08464 -829.08464 1.0644306 1.3365062 0.89984754 0.95693814 -829.08464 0 45500 -829.08464 -829.08464 0.11044519 1.5137831 -0.39847478 -0.78397271 -829.08464 0 45600 -829.08464 -829.08464 -0.028215153 0.00055292036 -0.078958099 -0.0062402785 -829.08464 0 45700 -829.08464 -829.08464 0.033408174 -0.024720546 0.069735969 0.055209098 -829.08464 0 45790 -829.08464 -829.08464 -0.10058748 -0.20216488 -0.082857368 -0.016740189 -829.08464 0 Loop time of 2.78205 on 1 procs for 775 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 = -829.037276602 -829.084643558 -829.084643558 Force two-norm initial, final = 7.34851 0.000258417 Force max component initial, final = 6.7281 0.000237063 Final line search alpha, max atom move = 1 0.000237063 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9066 | 1.9066 | 1.9066 | 0.0 | 68.53 Neigh | 0.48648 | 0.48648 | 0.48648 | 0.0 | 17.49 Comm | 0.14181 | 0.14181 | 0.14181 | 0.0 | 5.10 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.03 Other | | 0.2461 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 242 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45790 -829.4006 -829.4006 -1358.3617 -1933.2552 1474.282 -3616.1118 -829.4006 0 45800 -829.41388 -829.41388 -366.14227 -1895.3396 894.2884 -97.375622 -829.41388 0 45900 -829.41931 -829.41931 14.131985 -58.664863 41.624327 59.436489 -829.41931 0 46000 -829.41951 -829.41951 20.403245 49.008166 31.815824 -19.614255 -829.41951 0 46100 -829.41952 -829.41952 -0.44947569 1.3881767 0.90240529 -3.6390091 -829.41952 0 46200 -829.41952 -829.41952 -0.4039083 0.97155699 -2.2598344 0.076552562 -829.41952 0 46300 -829.41952 -829.41952 0.12845638 -0.045779914 0.14725035 0.28389872 -829.41952 0 46400 -829.41952 -829.41952 -0.014552486 -0.057974696 0.11095579 -0.096638556 -829.41952 0 46500 -829.41952 -829.41952 0.16827405 0.14113301 0.21175417 0.15193495 -829.41952 0 46530 -829.41952 -829.41952 -0.007186735 0.016456048 -0.037626081 -0.00039017188 -829.41952 0 Loop time of 2.60242 on 1 procs for 740 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 = -829.400598623 -829.419524549 -829.419524549 Force two-norm initial, final = 5.26605 5.31944e-05 Force max component initial, final = 4.24016 4.40975e-05 Final line search alpha, max atom move = 1 4.40975e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7708 | 1.7708 | 1.7708 | 0.0 | 68.04 Neigh | 0.48089 | 0.48089 | 0.48089 | 0.0 | 18.48 Comm | 0.098427 | 0.098427 | 0.098427 | 0.0 | 3.78 Output | 0.012436 | 0.012436 | 0.012436 | 0.0 | 0.48 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.03 Other | | 0.2391 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59866 ave 59866 max 59866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59866 Ave neighs/atom = 516.086 Neighbor list builds = 214 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46530 -829.52328 -829.52328 -433.109 -2006.3423 1868.6064 -1161.591 -829.52328 0 46600 -829.52571 -829.52571 -54.347918 -10.916735 -84.989892 -67.137127 -829.52571 0 46700 -829.52575 -829.52575 -0.4657896 0.079380424 -0.67887098 -0.79787823 -829.52575 0 46800 -829.52575 -829.52575 0.74181968 1.2258041 0.34812794 0.65152695 -829.52575 0 46900 -829.52575 -829.52575 -0.103013 -0.17763125 0.044805786 -0.17621354 -829.52575 0 47000 -829.52575 -829.52575 -3.4307323e-05 -0.00031576941 -9.4143118e-05 0.00030699056 -829.52575 0 47100 -829.52575 -829.52575 7.7257212e-06 -2.6865391e-06 -3.4774801e-05 6.0638504e-05 -829.52575 0 47181 -829.52575 -829.52575 1.1364076e-06 1.7435986e-06 1.0554198e-06 6.1020445e-07 -829.52575 0 Loop time of 2.2183 on 1 procs for 651 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 = -829.523282913 -829.525747936 -829.525747936 Force two-norm initial, final = 3.51511 2.52486e-09 Force max component initial, final = 2.35199 2.04434e-09 Final line search alpha, max atom move = 1 2.04434e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6875 | 1.6875 | 1.6875 | 0.0 | 76.07 Neigh | 0.22254 | 0.22254 | 0.22254 | 0.0 | 10.03 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 6.55 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.04 Other | | 0.1619 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 110 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 : 47181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47181 -829.49171 -829.49171 142.27157 26.702632 21.640032 378.47206 -829.49171 0 47200 -829.49188 -829.49188 22.761626 18.856689 53.525749 -4.0975604 -829.49188 0 47300 -829.49191 -829.49191 0.53155109 2.3892748 -1.9925076 1.197886 -829.49191 0 47400 -829.49191 -829.49191 -0.15989844 0.96419322 -1.5084302 0.064541658 -829.49191 0 47500 -829.49191 -829.49191 0.73903608 0.93749346 0.22378427 1.0558305 -829.49191 0 47600 -829.49191 -829.49191 0.22810267 0.24481718 0.15815754 0.28133331 -829.49191 0 47700 -829.49191 -829.49191 -0.0090985813 -0.045631885 -0.010111434 0.028447575 -829.49191 0 47800 -829.49191 -829.49191 0.00081084398 0.00069326947 0.0027828762 -0.0010436137 -829.49191 0 47900 -829.49191 -829.49191 6.0600717e-05 4.1312376e-05 1.5682868e-05 0.00012480691 -829.49191 0 48000 -829.49191 -829.49191 7.5055448e-09 2.3516839e-09 6.7345111e-09 1.3430439e-08 -829.49191 0 48004 -829.49191 -829.49191 7.1990928e-09 1.3979716e-08 5.6642821e-09 1.9532802e-09 -829.49191 0 Loop time of 2.55923 on 1 procs for 823 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 = -829.49171312 -829.491906081 -829.491906081 Force two-norm initial, final = 0.465556 2.55106e-11 Force max component initial, final = 0.44364 1.63873e-11 Final line search alpha, max atom move = 1 1.63873e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1451 | 2.1451 | 2.1451 | 0.0 | 83.82 Neigh | 0.12347 | 0.12347 | 0.12347 | 0.0 | 4.82 Comm | 0.085612 | 0.085612 | 0.085612 | 0.0 | 3.35 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.020466 | 0.020466 | 0.020466 | 0.0 | 0.80 Other | | 0.1844 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 48004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48004 -829.38931 -829.38931 428.95922 -1926.6443 2070.3437 1143.1782 -829.38931 0 48100 -829.39162 -829.39162 -0.16743008 0.53315286 6.5036208 -7.5390639 -829.39162 0 48200 -829.39164 -829.39164 -0.4305117 -0.50013027 0.15800387 -0.9494087 -829.39164 0 48300 -829.39164 -829.39164 -0.78318174 -0.89712128 0.043695262 -1.4961192 -829.39164 0 48400 -829.39164 -829.39164 -0.048430689 -0.16418834 0.044564528 -0.02566825 -829.39164 0 48500 -829.39164 -829.39164 -0.030482433 0.031750346 -0.027085745 -0.096111899 -829.39164 0 48600 -829.39164 -829.39164 -0.036638971 0.031856707 -0.060844457 -0.080929162 -829.39164 0 48651 -829.39164 -829.39164 0.0117431 0.016055989 -0.0072091477 0.026382458 -829.39164 0 Loop time of 2.12035 on 1 procs for 647 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 = -829.389307806 -829.391637329 -829.391637329 Force two-norm initial, final = 3.599 4.37049e-05 Force max component initial, final = 2.42689 3.09251e-05 Final line search alpha, max atom move = 1 3.09251e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6226 | 1.6226 | 1.6226 | 0.0 | 76.52 Neigh | 0.25065 | 0.25065 | 0.25065 | 0.0 | 11.82 Comm | 0.067598 | 0.067598 | 0.067598 | 0.0 | 3.19 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.03 Other | | 0.1787 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48651 -829.1556 -829.1556 998.64066 -1710.2877 2078.4441 2627.7656 -829.1556 0 48700 -829.16448 -829.16448 -4.4067712 -133.07439 51.081595 68.77248 -829.16448 0 48800 -829.16485 -829.16485 15.388079 66.531877 -13.355528 -7.0121107 -829.16485 0 48900 -829.16486 -829.16486 -0.94201884 1.4776811 -1.7919503 -2.5117873 -829.16486 0 49000 -829.16486 -829.16486 0.081318062 -0.0025329032 0.11371749 0.13276959 -829.16486 0 49100 -829.16486 -829.16486 0.059850708 0.22726983 -0.035987286 -0.011730423 -829.16486 0 49153 -829.16486 -829.16486 0.30305703 0.38292896 0.089877908 0.4363642 -829.16486 0 Loop time of 1.83666 on 1 procs for 502 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 = -829.155601697 -829.164862508 -829.164862508 Force two-norm initial, final = 4.50809 0.000714723 Force max component initial, final = 3.08053 0.000511524 Final line search alpha, max atom move = 1 0.000511524 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2281 | 1.2281 | 1.2281 | 0.0 | 66.86 Neigh | 0.34081 | 0.34081 | 0.34081 | 0.0 | 18.56 Comm | 0.096495 | 0.096495 | 0.096495 | 0.0 | 5.25 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.03 Other | | 0.1706 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 155 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49153 -828.87075 -828.87075 1318.7374 -1359.0399 1935.6857 3379.5662 -828.87075 0 49200 -828.88436 -828.88436 -91.585346 -248.36242 -116.48124 90.087618 -828.88436 0 49300 -828.88481 -828.88481 -41.707921 -30.713486 -32.145603 -62.264675 -828.88481 0 49400 -828.88486 -828.88486 1.6833253 2.6652024 0.4987361 1.8860375 -828.88486 0 49500 -828.88487 -828.88487 1.0038554 0.88228498 1.6193289 0.50995237 -828.88487 0 49600 -828.88487 -828.88487 0.91068851 0.051791712 1.5600746 1.1201993 -828.88487 0 49700 -828.88487 -828.88487 0.010282177 0.015117828 0.0053595275 0.010369175 -828.88487 0 49800 -828.88487 -828.88487 0.012388358 0.014145903 0.010024039 0.012995133 -828.88487 0 49900 -828.88487 -828.88487 -2.0464884e-06 -0.00048286125 -0.00047709191 0.00095381369 -828.88487 0 50000 -828.88487 -828.88487 -6.8780871e-08 -6.2908073e-09 -1.6555809e-07 -3.4493715e-08 -828.88487 0 50079 -828.88487 -828.88487 9.8272034e-09 6.2080583e-08 -2.0110048e-08 -1.2488925e-08 -828.88487 0 Loop time of 2.75157 on 1 procs for 926 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 = -828.870747273 -828.884867096 -828.884867096 Force two-norm initial, final = 4.97707 7.87073e-11 Force max component initial, final = 3.96254 7.28199e-11 Final line search alpha, max atom move = 1 7.28199e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0322 | 2.0322 | 2.0322 | 0.0 | 73.85 Neigh | 0.3509 | 0.3509 | 0.3509 | 0.0 | 12.75 Comm | 0.14123 | 0.14123 | 0.14123 | 0.0 | 5.13 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.04 Other | | 0.2261 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50079 -828.59251 -828.59251 1335.5437 -1111.58 1664.6131 3453.5979 -828.59251 0 50100 -828.60496 -828.60496 -267.78352 -293.48022 -365.86487 -144.00548 -828.60496 0 50200 -828.60659 -828.60659 0.68338152 4.6100002 -5.700027 3.1401713 -828.60659 0 50300 -828.60661 -828.60661 0.65109065 1.0398492 -0.01685027 0.93027297 -828.60661 0 50400 -828.60661 -828.60661 -0.2095982 -0.19635637 -0.19618831 -0.2362499 -828.60661 0 50500 -828.60661 -828.60661 0.0026253467 0.0023008174 0.038200764 -0.032625542 -828.60661 0 50600 -828.60661 -828.60661 -8.2751431e-05 -0.00080702708 -0.0022473526 0.0028061254 -828.60661 0 50622 -828.60661 -828.60661 -8.4780339e-05 3.2781666e-05 9.3378957e-05 -0.00038050164 -828.60661 0 Loop time of 1.0789 on 1 procs for 543 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 = -828.592513822 -828.60660996 -828.60660996 Force two-norm initial, final = 4.82645 4.68994e-07 Force max component initial, final = 4.05028 4.46221e-07 Final line search alpha, max atom move = 1 4.46221e-07 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79026 | 0.79026 | 0.79026 | 0.0 | 73.25 Neigh | 0.14926 | 0.14926 | 0.14926 | 0.0 | 13.83 Comm | 0.037195 | 0.037195 | 0.037195 | 0.0 | 3.45 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.05 Other | | 0.1015 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 142 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50622 -828.35371 -828.35371 1095.9461 -876.45486 1265.4285 2898.8648 -828.35371 0 50700 -828.36397 -828.36397 87.551372 64.599146 110.4234 87.631572 -828.36397 0 50800 -828.36409 -828.36409 -0.14620153 -2.0891382 0.26585754 1.3846761 -828.36409 0 50900 -828.36414 -828.36414 -5.0551381 -3.8504836 0.91673352 -12.231664 -828.36414 0 51000 -828.36414 -828.36414 -0.012568542 -0.060420855 -0.032178284 0.054893513 -828.36414 0 51100 -828.36414 -828.36414 -0.00036334506 0.00014468436 -0.001093732 -0.00014098756 -828.36414 0 51110 -828.36414 -828.36414 -0.0030633017 -0.0034938523 -0.0035613563 -0.0021346965 -828.36414 0 Loop time of 0.967409 on 1 procs for 488 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 = -828.353705697 -828.364140986 -828.364140986 Force two-norm initial, final = 3.98183 6.46833e-06 Force max component initial, final = 3.40051 4.17824e-06 Final line search alpha, max atom move = 1 4.17824e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67986 | 0.67986 | 0.67986 | 0.0 | 70.28 Neigh | 0.17483 | 0.17483 | 0.17483 | 0.0 | 18.07 Comm | 0.036153 | 0.036153 | 0.036153 | 0.0 | 3.74 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.05 Other | | 0.07597 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51110 -828.17147 -828.17147 869.94646 -604.68275 956.55336 2257.9688 -828.17147 0 51200 -828.17751 -828.17751 -12.978911 -21.947833 -17.725955 0.73705446 -828.17751 0 51300 -828.1777 -828.1777 0.46084614 1.1942222 1.4383631 -1.2500469 -828.1777 0 51400 -828.1777 -828.1777 -1.6785464 -1.3327384 -4.1639421 0.46104131 -828.1777 0 51500 -828.1777 -828.1777 -0.053507305 -0.4217397 0.020736532 0.24048125 -828.1777 0 51580 -828.1777 -828.1777 0.097528292 -0.27340877 0.20190258 0.36409107 -828.1777 0 Loop time of 1.04746 on 1 procs for 470 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 = -828.171465268 -828.177704368 -828.177704368 Force two-norm initial, final = 3.06364 0.000616797 Force max component initial, final = 2.64923 0.00042717 Final line search alpha, max atom move = 1 0.00042717 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70812 | 0.70812 | 0.70812 | 0.0 | 67.60 Neigh | 0.14937 | 0.14937 | 0.14937 | 0.0 | 14.26 Comm | 0.10182 | 0.10182 | 0.10182 | 0.0 | 9.72 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.05 Other | | 0.08751 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51580 -828.05633 -828.05633 547.08305 -354.06155 562.37824 1432.9325 -828.05633 0 51600 -828.05855 -828.05855 98.839585 233.11387 -109.97387 173.37876 -828.05855 0 51700 -828.05887 -828.05887 -6.35949 -2.5111114 -9.7199279 -6.8474308 -828.05887 0 51800 -828.05888 -828.05888 -0.017229373 1.4260349 0.62476991 -2.102493 -828.05888 0 51900 -828.05888 -828.05888 -0.22545985 -1.8895601 1.3491188 -0.13593823 -828.05888 0 52000 -828.05888 -828.05888 0.32679808 0.45897327 0.050173032 0.47124793 -828.05888 0 52100 -828.05888 -828.05888 0.38328941 0.14894758 0.40135094 0.5995697 -828.05888 0 52200 -828.05888 -828.05888 0.15352792 0.13223949 0.25062769 0.077716584 -828.05888 0 52224 -828.05888 -828.05888 0.10996191 0.1262231 0.10941498 0.094247637 -828.05888 0 Loop time of 1.53473 on 1 procs for 644 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 = -828.056328607 -828.058882498 -828.058882498 Force two-norm initial, final = 1.91824 0.000326722 Force max component initial, final = 1.6815 0.000148138 Final line search alpha, max atom move = 1 0.000148138 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1856 | 1.1856 | 1.1856 | 0.0 | 77.25 Neigh | 0.15466 | 0.15466 | 0.15466 | 0.0 | 10.08 Comm | 0.043136 | 0.043136 | 0.043136 | 0.0 | 2.81 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.04 Other | | 0.1505 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52224 -828.01203 -828.01203 199.05402 -163.78369 209.99017 550.95557 -828.01203 0 52300 -828.01242 -828.01242 -15.09709 -8.259941 -34.148192 -2.883137 -828.01242 0 52400 -828.01242 -828.01242 0.93902558 0.96110876 1.7994208 0.056547137 -828.01242 0 52500 -828.01243 -828.01243 0.72374657 0.87648147 1.156255 0.13850325 -828.01243 0 52600 -828.01243 -828.01243 -0.4425226 -0.39177102 -0.58716271 -0.34863407 -828.01243 0 52700 -828.01243 -828.01243 0.028161656 -0.21012778 -0.14885492 0.44346767 -828.01243 0 52800 -828.01243 -828.01243 0.015251192 0.056043269 -0.084266039 0.073976346 -828.01243 0 52839 -828.01243 -828.01243 -0.0060957255 -5.6588766e-05 -0.007360923 -0.010869665 -828.01243 0 Loop time of 1.97651 on 1 procs for 615 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 = -828.012032236 -828.01242546 -828.01242546 Force two-norm initial, final = 0.74387 1.8552e-05 Force max component initial, final = 0.646595 1.27564e-05 Final line search alpha, max atom move = 1 1.27564e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5978 | 1.5978 | 1.5978 | 0.0 | 80.84 Neigh | 0.1288 | 0.1288 | 0.1288 | 0.0 | 6.52 Comm | 0.067899 | 0.067899 | 0.067899 | 0.0 | 3.44 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.04 Other | | 0.1811 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52839 -828.03994 -828.03994 -127.82149 56.359845 -122.71265 -317.11168 -828.03994 0 52900 -828.04006 -828.04006 -7.4957651 -8.2984025 -9.6826277 -4.5062651 -828.04006 0 53000 -828.04007 -828.04007 -1.1965992 -0.89253466 -0.70909359 -1.9881692 -828.04007 0 53100 -828.04007 -828.04007 -0.10206779 0.0012178327 -0.11421985 -0.19320134 -828.04007 0 53200 -828.04007 -828.04007 -0.0037114119 0.018829582 -0.060819151 0.030855333 -828.04007 0 53300 -828.04007 -828.04007 8.2258892e-06 0.0002543709 8.0824255e-05 -0.00031051749 -828.04007 0 53400 -828.04007 -828.04007 5.1050903e-06 -3.6788154e-05 2.6341149e-05 2.5762275e-05 -828.04007 0 53500 -828.04007 -828.04007 -2.8346058e-07 1.7311918e-07 -7.2893446e-07 -2.9456645e-07 -828.04007 0 53557 -828.04007 -828.04007 -5.5520302e-08 -8.6361699e-08 9.0058509e-08 -1.7025772e-07 -828.04007 0 Loop time of 1.89248 on 1 procs for 718 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 = -828.039942233 -828.040065161 -828.040065161 Force two-norm initial, final = 0.418024 2.49146e-10 Force max component initial, final = 0.372173 1.9982e-10 Final line search alpha, max atom move = 1 1.9982e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5183 | 1.5183 | 1.5183 | 0.0 | 80.23 Neigh | 0.10556 | 0.10556 | 0.10556 | 0.0 | 5.58 Comm | 0.080412 | 0.080412 | 0.080412 | 0.0 | 4.25 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.04 Other | | 0.1872 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 53557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53557 -828.13891 -828.13891 -447.63126 275.12426 -449.14584 -1168.8722 -828.13891 0 53600 -828.14055 -828.14055 -225.61561 -144.73376 -342.57431 -189.53876 -828.14055 0 53700 -828.14063 -828.14063 -9.3166131 43.224566 -18.792864 -52.381541 -828.14063 0 53800 -828.14063 -828.14063 0.31672021 -0.27830327 -0.17352325 1.4019871 -828.14063 0 53900 -828.14063 -828.14063 -0.86093068 -0.069828464 -1.3882034 -1.1247601 -828.14063 0 54000 -828.14063 -828.14063 0.020450651 -0.079282395 -0.12216452 0.26279887 -828.14063 0 54100 -828.14063 -828.14063 0.0004299525 0.00054372236 -0.00016629103 0.00091242615 -828.14063 0 54124 -828.14063 -828.14063 -0.00026493253 -0.00078506468 0.0018099784 -0.0018197113 -828.14063 0 Loop time of 1.70701 on 1 procs for 567 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 = -828.138908675 -828.140631691 -828.140631691 Force two-norm initial, final = 1.55533 3.15685e-06 Force max component initial, final = 1.37179 2.13564e-06 Final line search alpha, max atom move = 1 2.13564e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 74.45 Neigh | 0.23108 | 0.23108 | 0.23108 | 0.0 | 13.54 Comm | 0.094899 | 0.094899 | 0.094899 | 0.0 | 5.56 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.04 Other | | 0.1094 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54124 -828.30603 -828.30603 -713.68706 551.38939 -767.48674 -1924.9638 -828.30603 0 54200 -828.31083 -828.31083 -28.145931 39.698731 -98.416812 -25.719713 -828.31083 0 54300 -828.31087 -828.31087 -3.727679 -2.6414171 -4.6143107 -3.9273093 -828.31087 0 54400 -828.31087 -828.31087 0.80137805 -2.1520534 5.0838125 -0.52762495 -828.31087 0 54500 -828.31087 -828.31087 0.99473284 1.5559031 0.80908147 0.61921397 -828.31087 0 54600 -828.31087 -828.31087 0.0028319805 -8.3348842e-05 0.0042185196 0.0043607706 -828.31087 0 54700 -828.31087 -828.31087 0.0012161655 -0.0033996029 0.0045831726 0.0024649268 -828.31087 0 54800 -828.31087 -828.31087 1.9236547e-05 -1.5425909e-05 2.1870656e-05 5.1264893e-05 -828.31087 0 54900 -828.31087 -828.31087 1.9621768e-07 -7.3441894e-07 1.1093487e-06 2.1372329e-07 -828.31087 0 54954 -828.31087 -828.31087 9.2558907e-08 1.0515362e-07 5.1692212e-08 1.2083089e-07 -828.31087 0 Loop time of 2.32618 on 1 procs for 830 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 = -828.30603174 -828.310873577 -828.310873577 Force two-norm initial, final = 2.60102 2.19183e-10 Force max component initial, final = 2.25895 1.41799e-10 Final line search alpha, max atom move = 1 1.41799e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6707 | 1.6707 | 1.6707 | 0.0 | 71.82 Neigh | 0.33664 | 0.33664 | 0.33664 | 0.0 | 14.47 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 3.16 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.04 Other | | 0.244 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 152 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54954 -828.5327 -828.5327 -961.2741 737.05431 -1071.1158 -2549.7608 -828.5327 0 55000 -828.54091 -828.54091 -321.68703 -309.28211 -162.44961 -493.32937 -828.54091 0 55100 -828.54147 -828.54147 12.18501 14.623351 -21.005766 42.937446 -828.54147 0 55200 -828.54148 -828.54148 -0.18703761 -0.4038786 -0.29625159 0.13901735 -828.54148 0 55300 -828.54148 -828.54148 -0.61054637 -1.4350694 0.82592586 -1.2224955 -828.54148 0 55400 -828.54148 -828.54148 -0.04722452 0.019105959 -0.14388353 -0.016895988 -828.54148 0 55500 -828.54148 -828.54148 3.880112e-06 2.8932592e-05 5.9957301e-06 -2.3287987e-05 -828.54148 0 55600 -828.54148 -828.54148 6.4631009e-07 -1.0165446e-06 -2.1777349e-05 2.4732824e-05 -828.54148 0 55700 -828.54148 -828.54148 4.1633429e-08 4.2467245e-08 9.4366816e-08 -1.1933775e-08 -828.54148 0 55708 -828.54148 -828.54148 -9.3109292e-08 -7.8021155e-08 -1.1011621e-07 -9.1190513e-08 -828.54148 0 Loop time of 1.40358 on 1 procs for 754 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 = -828.532696823 -828.541478358 -828.541478358 Force two-norm initial, final = 3.47234 2.04574e-10 Force max component initial, final = 2.99173 1.29185e-10 Final line search alpha, max atom move = 1 1.29185e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0606 | 1.0606 | 1.0606 | 0.0 | 75.56 Neigh | 0.15103 | 0.15103 | 0.15103 | 0.0 | 10.76 Comm | 0.049675 | 0.049675 | 0.049675 | 0.0 | 3.54 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.1412 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55708 -828.80258 -828.80258 -1125.3644 978.30515 -1371.29 -2983.1082 -828.80258 0 55800 -828.81468 -828.81468 -15.60958 4.4028648 -32.652463 -18.579141 -828.81468 0 55900 -828.81486 -828.81486 2.6804273 22.561151 -28.156309 13.63644 -828.81486 0 56000 -828.81486 -828.81486 -2.5559076 0.071812626 -0.93523742 -6.804298 -828.81486 0 56100 -828.81486 -828.81486 -1.3106299 -1.5393853 -1.2006813 -1.191823 -828.81486 0 56200 -828.81486 -828.81486 0.05766046 -0.1953739 0.015456076 0.3528992 -828.81486 0 56300 -828.81486 -828.81486 -0.004955469 0.021281973 0.015752038 -0.051900418 -828.81486 0 56400 -828.81486 -828.81486 -0.097842167 -0.039512363 -0.087611141 -0.166403 -828.81486 0 56500 -828.81486 -828.81486 -0.0027892834 -0.0010305681 -0.005940682 -0.0013966002 -828.81486 0 56600 -828.81486 -828.81486 -1.7582449e-05 -4.6936143e-05 -3.2553253e-05 2.6742049e-05 -828.81486 0 56700 -828.81486 -828.81486 2.7595557e-07 -2.2469349e-06 -2.9252432e-07 3.3673259e-06 -828.81486 0 56800 -828.81486 -828.81486 1.3352735e-06 2.8780824e-06 -7.181692e-07 1.8459072e-06 -828.81486 0 56833 -828.81486 -828.81486 -9.9642707e-08 -6.8017523e-07 5.8013884e-07 -1.9889173e-07 -828.81486 0 Loop time of 2.81723 on 1 procs for 1125 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 = -828.802577807 -828.814863306 -828.814863306 Force two-norm initial, final = 4.15115 1.09719e-09 Force max component initial, final = 3.49954 7.97654e-10 Final line search alpha, max atom move = 1 7.97654e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2731 | 2.2731 | 2.2731 | 0.0 | 80.69 Neigh | 0.21842 | 0.21842 | 0.21842 | 0.0 | 7.75 Comm | 0.09502 | 0.09502 | 0.09502 | 0.0 | 3.37 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.04 Other | | 0.2291 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 180 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 : 56833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56833 -829.08771 -829.08771 -1211.7523 1213.937 -1648.3383 -3200.8555 -829.08771 0 56900 -829.10098 -829.10098 -138.03625 -301.53993 -63.240747 -49.328067 -829.10098 0 57000 -829.1014 -829.1014 -31.510035 -14.19307 -84.316575 3.9795388 -829.1014 0 57100 -829.10142 -829.10142 -4.3352445 -9.3587144 -2.9245111 -0.72250791 -829.10142 0 57200 -829.10142 -829.10142 0.85796508 0.34404013 0.87166141 1.3581937 -829.10142 0 57300 -829.10142 -829.10142 0.43343914 0.22182293 0.2640347 0.81445977 -829.10142 0 57400 -829.10142 -829.10142 0.41502559 0.50617175 0.29677687 0.44212817 -829.10142 0 57500 -829.10142 -829.10142 0.086338094 0.073854394 0.04072566 0.14443423 -829.10142 0 57600 -829.10142 -829.10142 0.0078388973 0.031626346 -0.00035814589 -0.0077515085 -829.10142 0 57700 -829.10142 -829.10142 0.0048841423 0.0035959508 0.0061398786 0.0049165974 -829.10142 0 57800 -829.10142 -829.10142 5.27103e-05 1.6309045e-05 7.531942e-05 6.6502435e-05 -829.10142 0 57900 -829.10142 -829.10142 -6.8871945e-08 -2.4959385e-07 -2.4672064e-07 2.8969865e-07 -829.10142 0 57990 -829.10142 -829.10142 -1.8134355e-08 -4.5635865e-08 1.2426959e-09 -1.0009896e-08 -829.10142 0 Loop time of 3.29712 on 1 procs for 1157 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 = -829.087713712 -829.101421585 -829.101421585 Force two-norm initial, final = 4.58675 9.47947e-11 Force max component initial, final = 3.75416 5.3503e-11 Final line search alpha, max atom move = 1 5.3503e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5399 | 2.5399 | 2.5399 | 0.0 | 77.03 Neigh | 0.35901 | 0.35901 | 0.35901 | 0.0 | 10.89 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 3.44 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0013049 | 0.0013049 | 0.0013049 | 0.0 | 0.04 Other | | 0.2833 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57990 -829.34134 -829.34134 -1027.1999 1488.9556 -1873.6845 -2696.8707 -829.34134 0 58000 -829.34927 -829.34927 -1177.4571 -1033.8354 -2756.9295 258.39362 -829.34927 0 58100 -829.35179 -829.35179 -36.627566 -143.03532 50.079589 -16.926967 -829.35179 0 58200 -829.35186 -829.35186 5.0325638 4.9584458 4.2292053 5.9100402 -829.35186 0 58300 -829.35186 -829.35186 -0.74225177 -0.42935967 0.075484723 -1.8728804 -829.35186 0 58400 -829.35186 -829.35186 0.69226473 0.66412073 0.71099873 0.70167473 -829.35186 0 58500 -829.35186 -829.35186 0.021341487 0.023412478 0.022935638 0.017676345 -829.35186 0 58600 -829.35186 -829.35186 -0.0021468202 -0.0025129949 -0.002504444 -0.0014230218 -829.35186 0 58700 -829.35186 -829.35186 -0.00020671752 -0.00029629579 -0.00028689787 -3.6958895e-05 -829.35186 0 58716 -829.35186 -829.35186 -3.5743268e-05 -3.9341482e-05 -4.1866012e-05 -2.602231e-05 -829.35186 0 Loop time of 2.0962 on 1 procs for 726 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 = -829.341343873 -829.351858666 -829.351858666 Force two-norm initial, final = 4.33393 1.77896e-07 Force max component initial, final = 3.16233 4.90912e-08 Final line search alpha, max atom move = 1 4.90912e-08 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 75.18 Neigh | 0.22756 | 0.22756 | 0.22756 | 0.0 | 10.86 Comm | 0.080289 | 0.080289 | 0.080289 | 0.0 | 3.83 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.04 Other | | 0.2113 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 138 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58716 -829.49399 -829.49399 -596.11154 1788.8909 -1988.9041 -1588.3215 -829.49399 0 58800 -829.49797 -829.49797 -88.205281 -20.090862 -51.368461 -193.15652 -829.49797 0 58900 -829.49804 -829.49804 -10.535125 -8.0539023 -14.259583 -9.2918892 -829.49804 0 59000 -829.49804 -829.49804 -0.45314812 1.5122909 -0.82840852 -2.0433267 -829.49804 0 59100 -829.49805 -829.49805 0.15373724 0.15971064 -0.5759179 0.87741898 -829.49805 0 59200 -829.49805 -829.49805 0.022050768 -0.069496921 0.029187033 0.10646219 -829.49805 0 59300 -829.49805 -829.49805 0.00044536162 -0.0021813735 0.0029598381 0.00055762022 -829.49805 0 59400 -829.49805 -829.49805 1.5138251e-05 2.6837699e-05 7.4867825e-05 -5.629077e-05 -829.49805 0 59500 -829.49805 -829.49805 2.0073233e-07 2.7801864e-07 9.5105753e-08 2.2907259e-07 -829.49805 0 59540 -829.49805 -829.49805 -1.4542323e-09 4.8408266e-08 9.8547295e-09 -6.2625692e-08 -829.49805 0 Loop time of 2.62648 on 1 procs for 824 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.493994496 -829.498045103 -829.498045103 Force two-norm initial, final = 3.69074 1.34778e-10 Force max component initial, final = 2.33173 7.34233e-11 Final line search alpha, max atom move = 1 7.34233e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9812 | 1.9812 | 1.9812 | 0.0 | 75.43 Neigh | 0.29847 | 0.29847 | 0.29847 | 0.0 | 11.36 Comm | 0.088814 | 0.088814 | 0.088814 | 0.0 | 3.38 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.04 Other | | 0.2568 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59540 -829.46563 -829.46563 136.3116 2006.9176 -1956.7877 358.80483 -829.46563 0 59600 -829.46642 -829.46642 -3.7555361 -2.5220424 -7.6901628 -1.0544031 -829.46642 0 59700 -829.46643 -829.46643 0.033678802 -1.2061678 -0.33385599 1.6410602 -829.46643 0 59800 -829.46643 -829.46643 -0.07726542 1.2841154 -0.20810062 -1.307811 -829.46643 0 59900 -829.46643 -829.46643 0.036009017 0.045030898 0.11659262 -0.053596468 -829.46643 0 60000 -829.46643 -829.46643 0.011000129 0.0097210135 0.012160195 0.011119179 -829.46643 0 60100 -829.46643 -829.46643 -1.3013453e-05 9.1510411e-07 -2.3709706e-05 -1.6245756e-05 -829.46643 0 60200 -829.46643 -829.46643 1.0333093e-06 1.0665715e-06 6.2649812e-07 1.4068582e-06 -829.46643 0 60244 -829.46643 -829.46643 -5.6536997e-08 -6.5747879e-08 9.6029111e-08 -1.9989222e-07 -829.46643 0 Loop time of 2.25885 on 1 procs for 704 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 = -829.465634208 -829.466428295 -829.466428295 Force two-norm initial, final = 3.31507 2.72823e-10 Force max component initial, final = 2.3526 2.34321e-10 Final line search alpha, max atom move = 1 2.34321e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8208 | 1.8208 | 1.8208 | 0.0 | 80.61 Neigh | 0.061107 | 0.061107 | 0.061107 | 0.0 | 2.71 Comm | 0.091919 | 0.091919 | 0.091919 | 0.0 | 4.07 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.03 Other | | 0.284 | | | 12.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 60244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60244 -829.19786 -829.19786 1123.2328 2093.3406 -1738.8711 3015.2289 -829.19786 0 60300 -829.20957 -829.20957 54.677922 -102.63399 226.34678 40.320982 -829.20957 0 60400 -829.20986 -829.20986 4.7552917 2.9599879 10.307893 0.99799439 -829.20986 0 60500 -829.20988 -829.20988 -1.3222114 -1.7184732 -0.92198872 -1.3261723 -829.20988 0 60600 -829.20988 -829.20988 1.166395 1.8060519 1.6100738 0.083059362 -829.20988 0 60700 -829.20988 -829.20988 0.28793322 0.74865989 -0.057890467 0.17303023 -829.20988 0 60800 -829.20988 -829.20988 0.72842821 0.39415687 1.3171815 0.47394627 -829.20988 0 60900 -829.20988 -829.20988 0.047701119 -0.013029997 0.048262109 0.10787124 -829.20988 0 61000 -829.20988 -829.20988 -0.13431449 -0.083510395 -0.2950494 -0.024383658 -829.20988 0 61100 -829.20988 -829.20988 0.00063018345 0.0071975486 -0.0049643508 -0.00034264746 -829.20988 0 61200 -829.20988 -829.20988 -0.00043124217 0.0020288495 0.0014307776 -0.0047533536 -829.20988 0 61300 -829.20988 -829.20988 -9.6576267e-06 -7.8794633e-07 -2.8324153e-05 1.3921962e-07 -829.20988 0 61400 -829.20988 -829.20988 1.4149938e-07 1.80674e-07 2.2979118e-07 1.4032953e-08 -829.20988 0 61500 -829.20988 -829.20988 -2.765545e-08 -2.0846968e-07 1.2188772e-07 3.6156095e-09 -829.20988 0 61545 -829.20988 -829.20988 1.1492672e-08 1.5422327e-08 4.5977797e-09 1.445791e-08 -829.20988 0 Loop time of 4.51666 on 1 procs for 1301 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 = -829.197861174 -829.209876313 -829.209876313 Force two-norm initial, final = 4.88126 2.79105e-11 Force max component initial, final = 3.53467 1.80792e-11 Final line search alpha, max atom move = 1 1.80792e-11 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.713 | 3.713 | 3.713 | 0.0 | 82.21 Neigh | 0.30224 | 0.30224 | 0.30224 | 0.0 | 6.69 Comm | 0.13139 | 0.13139 | 0.13139 | 0.0 | 2.91 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.01 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.03 Other | | 0.3682 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 157 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61545 -828.69665 -828.69665 2141.0672 1947.4863 -1384.4459 5860.1611 -828.69665 0 61600 -828.73606 -828.73606 -224.41802 87.574597 -437.475 -323.35366 -828.73606 0 61700 -828.73769 -828.73769 9.4986302 6.528672 8.0629296 13.904289 -828.73769 0 61800 -828.73775 -828.73775 3.4427144 19.25048 -5.9993687 -2.9229678 -828.73775 0 61900 -828.73776 -828.73776 0.50318084 0.16942713 0.69288409 0.64723131 -828.73776 0 62000 -828.73776 -828.73776 1.6752267 1.63746 2.7639013 0.62431884 -828.73776 0 62100 -828.73776 -828.73776 -0.18268904 -0.28190017 0.33763389 -0.60380084 -828.73776 0 Loop time of 1.67967 on 1 procs for 555 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 = -828.696654955 -828.737756743 -828.737756743 Force two-norm initial, final = 7.7052 0.000933256 Force max component initial, final = 6.87101 0.000707875 Final line search alpha, max atom move = 1 0.000707875 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.06 | 1.06 | 1.06 | 0.0 | 63.11 Neigh | 0.34719 | 0.34719 | 0.34719 | 0.0 | 20.67 Comm | 0.088566 | 0.088566 | 0.088566 | 0.0 | 5.27 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.04 Other | | 0.1832 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 247 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62100 -828.03688 -828.03688 2951.6844 1583.4 -984.81718 8256.4704 -828.03688 0 62200 -828.11124 -828.11124 403.70958 675.02883 187.80931 348.2906 -828.11124 0 62300 -828.11251 -828.11251 6.2220578 -4.75843 13.324525 10.100079 -828.11251 0 62400 -828.11253 -828.11253 -3.9601592 3.3923848 -8.9089513 -6.363911 -828.11253 0 62500 -828.11253 -828.11253 -6.1293112 6.1428789 -11.830151 -12.700662 -828.11253 0 62600 -828.11253 -828.11253 0.13484613 0.22834691 0.11320395 0.062987537 -828.11253 0 62700 -828.11253 -828.11253 -0.13699968 -0.32795008 -0.19514282 0.11209385 -828.11253 0 62800 -828.11253 -828.11253 -0.017171907 -0.01526962 0.0040586023 -0.040304703 -828.11253 0 62811 -828.11253 -828.11253 0.0034529091 0.02004555 -0.0087347415 -0.00095208132 -828.11253 0 Loop time of 1.77117 on 1 procs for 711 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 = -828.036879847 -828.112533239 -828.112533239 Force two-norm initial, final = 10.3355 4.08158e-05 Force max component initial, final = 9.68416 2.35246e-05 Final line search alpha, max atom move = 1 2.35246e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2565 | 1.2565 | 1.2565 | 0.0 | 70.94 Neigh | 0.33576 | 0.33576 | 0.33576 | 0.0 | 18.96 Comm | 0.052907 | 0.052907 | 0.052907 | 0.0 | 2.99 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.04 Other | | 0.1251 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 230 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62811 -827.31665 -827.31665 3353.8295 1100.1868 -639.99109 9601.2927 -827.31665 0 62900 -827.41408 -827.41408 18.018623 55.343065 -59.999189 58.711995 -827.41408 0 63000 -827.41473 -827.41473 51.401924 10.054913 71.408446 72.742413 -827.41473 0 63100 -827.41476 -827.41476 -0.77698875 -2.8067917 -0.59407865 1.0699041 -827.41476 0 63200 -827.41476 -827.41476 -4.8555346 -10.404379 6.261392 -10.423617 -827.41476 0 63300 -827.41476 -827.41476 2.3145341 1.7173847 1.0096187 4.2165991 -827.41476 0 63400 -827.41476 -827.41476 -1.5975066 0.78716433 -4.3594782 -1.2202058 -827.41476 0 63500 -827.41476 -827.41476 -0.37161644 -0.45389999 -1.3536902 0.69274087 -827.41476 0 63600 -827.41476 -827.41476 -0.17988288 0.081245992 -0.32219383 -0.2987008 -827.41476 0 63700 -827.41476 -827.41476 -0.099879356 -0.20897852 -0.052339396 -0.038320146 -827.41476 0 63800 -827.41477 -827.41477 -0.085965756 -0.014873877 -0.15102187 -0.092001519 -827.41477 0 63900 -827.41477 -827.41477 -0.80285873 -1.1448975 -1.1184535 -0.14522515 -827.41477 0 64000 -827.41477 -827.41477 -0.0020642458 -0.013851302 -0.00041621265 0.0080747766 -827.41477 0 64100 -827.41477 -827.41477 -0.0052625024 0.0011224219 -0.00971287 -0.007197059 -827.41477 0 64200 -827.41477 -827.41477 -3.1948841e-05 8.6803738e-05 -8.2846632e-05 -9.9803629e-05 -827.41477 0 64300 -827.41477 -827.41477 -1.8028311e-08 1.1253486e-07 -3.3516538e-08 -1.3310326e-07 -827.41477 0 64400 -827.41477 -827.41477 -8.0308916e-09 -1.7768912e-08 1.4648821e-08 -2.0972585e-08 -827.41477 0 64405 -827.41477 -827.41477 2.4847772e-08 2.9801215e-08 4.7002896e-08 -2.2607944e-09 -827.41477 0 Loop time of 4.71324 on 1 procs for 1594 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 = -827.3166495 -827.414765014 -827.414765014 Force two-norm initial, final = 11.8381 6.64526e-11 Force max component initial, final = 11.2672 5.51922e-11 Final line search alpha, max atom move = 1 5.51922e-11 Iterations, force evaluations = 1594 3188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5046 | 3.5046 | 3.5046 | 0.0 | 74.36 Neigh | 0.66964 | 0.66964 | 0.66964 | 0.0 | 14.21 Comm | 0.16717 | 0.16717 | 0.16717 | 0.0 | 3.55 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.01 Modify | 0.001828 | 0.001828 | 0.001828 | 0.0 | 0.04 Other | | 0.3696 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 272 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64405 -826.60857 -826.60857 3469.8089 679.40378 -372.93405 10102.957 -826.60857 0 64500 -826.71185 -826.71185 104.14448 199.36322 -139.6096 252.67981 -826.71185 0 64600 -826.71288 -826.71288 -4.3339889 -4.3496222 -3.2596915 -5.3926529 -826.71288 0 64700 -826.7129 -826.7129 -0.87390576 -2.3830785 0.86511035 -1.1037491 -826.7129 0 64800 -826.7129 -826.7129 -2.4605759 -2.7858042 0.054580515 -4.6505039 -826.7129 0 64900 -826.7129 -826.7129 -0.42131459 -0.31276075 -0.85696542 -0.094217587 -826.7129 0 65000 -826.7129 -826.7129 0.58718951 0.69802004 0.90084874 0.16269976 -826.7129 0 65100 -826.7129 -826.7129 -0.026901231 0.19645311 -0.32232804 0.045171233 -826.7129 0 65200 -826.7129 -826.7129 -0.024422879 -0.027262663 -0.031120999 -0.014884975 -826.7129 0 65300 -826.7129 -826.7129 -0.00025700722 -0.002061347 0.00051404318 0.00077628212 -826.7129 0 65400 -826.7129 -826.7129 -5.3697533e-05 0.00014666751 -9.0872343e-05 -0.00021688777 -826.7129 0 65500 -826.7129 -826.7129 9.8171314e-06 2.385722e-05 -2.9397228e-06 8.5338973e-06 -826.7129 0 65553 -826.7129 -826.7129 -7.6621435e-09 -1.0699846e-08 9.3387796e-08 -1.0567438e-07 -826.7129 0 Loop time of 2.47192 on 1 procs for 1148 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 = -826.608574454 -826.71290079 -826.71290079 Force two-norm initial, final = 12.3767 2.00266e-10 Force max component initial, final = 11.863 1.24074e-10 Final line search alpha, max atom move = 1 1.24074e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8739 | 1.8739 | 1.8739 | 0.0 | 75.81 Neigh | 0.22446 | 0.22446 | 0.22446 | 0.0 | 9.08 Comm | 0.091263 | 0.091263 | 0.091263 | 0.0 | 3.69 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.06 Other | | 0.2806 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 199 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65553 -825.95433 -825.95433 3246.778 192.06589 -207.87793 9756.1462 -825.95433 0 65600 -826.04621 -826.04621 136.92919 -29.078126 314.8247 125.041 -826.04621 0 65700 -826.05034 -826.05034 5.6442523 8.0550833 -2.9501407 11.827814 -826.05034 0 65800 -826.05042 -826.05042 7.3581222 -0.91778982 12.015219 10.976938 -826.05042 0 65900 -826.05043 -826.05043 -0.32402857 1.6301834 0.016434645 -2.6187038 -826.05043 0 66000 -826.05043 -826.05043 -0.41152162 -1.42186 2.3034928 -2.1161977 -826.05043 0 66100 -826.05043 -826.05043 0.56313905 0.69693475 0.79284477 0.19963762 -826.05043 0 66200 -826.05043 -826.05043 0.013482005 0.021077524 0.10363619 -0.084267698 -826.05043 0 66300 -826.05043 -826.05043 -0.010257556 -0.0083633522 -0.0018980758 -0.020511241 -826.05043 0 66366 -826.05043 -826.05043 0.00059830369 0.0020546207 0.00060279691 -0.00086250652 -826.05043 0 Loop time of 2.50321 on 1 procs for 813 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 = -825.954327446 -826.050432209 -826.050432209 Force two-norm initial, final = 11.9216 2.90589e-06 Force max component initial, final = 11.4632 2.41592e-06 Final line search alpha, max atom move = 1 2.41592e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6314 | 1.6314 | 1.6314 | 0.0 | 65.17 Neigh | 0.50799 | 0.50799 | 0.50799 | 0.0 | 20.29 Comm | 0.13371 | 0.13371 | 0.13371 | 0.0 | 5.34 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.04 Other | | 0.2288 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 226 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66366 -825.3689 -825.3689 2989.1779 -20.211399 -95.440743 9083.1859 -825.3689 0 66400 -825.44588 -825.44588 -17.803353 -151.6584 37.35058 60.897759 -825.44588 0 66500 -825.45096 -825.45096 24.080636 45.791093 2.1865361 24.264279 -825.45096 0 66600 -825.45109 -825.45109 -3.3602064 6.8851949 32.478478 -49.444292 -825.45109 0 66700 -825.45111 -825.45111 -0.51289331 -0.22271102 2.8908409 -4.2068098 -825.45111 0 66800 -825.45111 -825.45111 -0.43697163 -0.58148025 0.10262887 -0.8320635 -825.45111 0 66900 -825.45111 -825.45111 -0.0040567034 -0.0055909292 -0.011012319 0.0044331375 -825.45111 0 67000 -825.45111 -825.45111 0.00038834816 0.00061623816 0.00013869131 0.00041011502 -825.45111 0 67100 -825.45111 -825.45111 -6.5373069e-07 -2.2803831e-07 -1.8078217e-07 -1.5523716e-06 -825.45111 0 67200 -825.45111 -825.45111 4.2944721e-09 -5.1251012e-08 3.8899523e-08 2.5234905e-08 -825.45111 0 67207 -825.45111 -825.45111 -4.2001132e-08 -7.4635491e-08 -2.1644557e-08 -2.9723348e-08 -825.45111 0 Loop time of 2.27616 on 1 procs for 841 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 = -825.368895208 -825.451109994 -825.451109994 Force two-norm initial, final = 11.0864 1.03702e-10 Force max component initial, final = 10.6792 8.7811e-11 Final line search alpha, max atom move = 1 8.7811e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6017 | 1.6017 | 1.6017 | 0.0 | 70.37 Neigh | 0.34986 | 0.34986 | 0.34986 | 0.0 | 15.37 Comm | 0.07158 | 0.07158 | 0.07158 | 0.0 | 3.14 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.05 Other | | 0.2517 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 263 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67207 -824.85899 -824.85899 2662.8942 -178.91412 -33.707457 8201.3041 -824.85899 0 67300 -824.92495 -824.92495 186.53396 88.848578 312.86571 157.8876 -824.92495 0 67400 -824.92519 -824.92519 -6.8680257 0.80340572 -11.573378 -9.8341042 -824.92519 0 67500 -824.9252 -824.9252 -0.72463985 -2.2595349 0.35617528 -0.27055989 -824.9252 0 67600 -824.9252 -824.9252 0.0065225009 0.074404421 -0.099910043 0.045073124 -824.9252 0 67664 -824.9252 -824.9252 0.023543303 0.0047993669 0.035748015 0.030082528 -824.9252 0 Loop time of 1.49638 on 1 procs for 457 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 = -824.85899452 -824.925202485 -824.925202485 Force two-norm initial, final = 10.0013 5.77899e-05 Force max component initial, final = 9.64816 4.20756e-05 Final line search alpha, max atom move = 1 4.20756e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98728 | 0.98728 | 0.98728 | 0.0 | 65.98 Neigh | 0.3123 | 0.3123 | 0.3123 | 0.0 | 20.87 Comm | 0.038994 | 0.038994 | 0.038994 | 0.0 | 2.61 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.04 Other | | 0.1572 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 174 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 : 67664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67664 -824.4244 -824.4244 2271.6538 -281.12124 -4.6555072 7100.738 -824.4244 0 67700 -824.47097 -824.47097 -114.63792 -155.53148 158.5583 -346.94059 -824.47097 0 67800 -824.47425 -824.47425 96.396794 196.76844 255.2754 -162.85346 -824.47425 0 67900 -824.47463 -824.47463 4.7925744 6.1849331 4.7293158 3.4634741 -824.47463 0 68000 -824.47464 -824.47464 -0.93158769 -1.1325882 3.4522205 -5.1143953 -824.47464 0 68100 -824.47464 -824.47464 -1.2462733 0.0096895161 -1.6706045 -2.077905 -824.47464 0 68200 -824.47464 -824.47464 -0.010569863 -0.0090784835 -0.024130234 0.001499127 -824.47464 0 68300 -824.47464 -824.47464 -0.0033094655 -0.0043319532 -0.0011589112 -0.0044375321 -824.47464 0 68400 -824.47464 -824.47464 -8.9394319e-06 -3.7001034e-05 2.6926084e-05 -1.6743346e-05 -824.47464 0 68447 -824.47464 -824.47464 -3.0054571e-07 -2.9955647e-07 -1.540808e-07 -4.4799987e-07 -824.47464 0 Loop time of 1.86369 on 1 procs for 783 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 = -824.424397862 -824.474635678 -824.474635678 Force two-norm initial, final = 8.66251 6.95398e-10 Force max component initial, final = 8.35813 5.27329e-10 Final line search alpha, max atom move = 1 5.27329e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.204 | 1.204 | 1.204 | 0.0 | 64.60 Neigh | 0.42946 | 0.42946 | 0.42946 | 0.0 | 23.04 Comm | 0.070648 | 0.070648 | 0.070648 | 0.0 | 3.79 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.04 Other | | 0.1586 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 198 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68447 -824.06052 -824.06052 1887.5645 -342.62664 12.797279 5992.523 -824.06052 0 68500 -824.09541 -824.09541 -226.71537 50.892384 -601.10448 -129.934 -824.09541 0 68600 -824.09672 -824.09672 -8.5289575 -18.433801 -10.68517 3.5320981 -824.09672 0 68700 -824.09678 -824.09678 2.0979445 2.1458184 2.1201441 2.027871 -824.09678 0 68800 -824.09678 -824.09678 15.20214 8.2504807 16.732485 20.623454 -824.09678 0 68900 -824.09678 -824.09678 0.01681565 -0.020765634 0.058220877 0.012991707 -824.09678 0 69000 -824.09678 -824.09678 0.019287516 -0.0097205553 0.053758656 0.013824447 -824.09678 0 69100 -824.09678 -824.09678 0.008760394 -0.019654965 0.026068911 0.019867236 -824.09678 0 69200 -824.09678 -824.09678 -0.00048541743 0.012417532 -0.0080985505 -0.0057752333 -824.09678 0 69300 -824.09678 -824.09678 9.8481319e-06 2.5967055e-05 -2.6270982e-06 6.2044388e-06 -824.09678 0 69400 -824.09678 -824.09678 -4.9800583e-07 1.529492e-06 -2.7769675e-06 -2.4654202e-07 -824.09678 0 69500 -824.09678 -824.09678 1.3368489e-09 -9.267172e-09 -1.7289962e-09 1.5006715e-08 -824.09678 0 69520 -824.09678 -824.09678 4.804998e-09 2.2417002e-08 -2.5798149e-09 -5.422193e-09 -824.09678 0 Loop time of 2.11761 on 1 procs for 1073 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 = -824.060522573 -824.096784355 -824.096784355 Force two-norm initial, final = 7.31542 3.26607e-11 Force max component initial, final = 7.0572 2.64124e-11 Final line search alpha, max atom move = 1 2.64124e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6477 | 1.6477 | 1.6477 | 0.0 | 77.81 Neigh | 0.22846 | 0.22846 | 0.22846 | 0.0 | 10.79 Comm | 0.06833 | 0.06833 | 0.06833 | 0.0 | 3.23 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.06 Other | | 0.1717 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 203 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69520 -823.76342 -823.76342 1519.552 -362.52518 5.8671983 4915.3139 -823.76342 0 69600 -823.78755 -823.78755 15.287554 62.441602 -6.6678417 -9.911097 -823.78755 0 69700 -823.7881 -823.7881 29.896933 -9.4137379 69.173648 29.930889 -823.7881 0 69800 -823.78813 -823.78813 -2.2421077 -5.0262029 -1.0187893 -0.68133084 -823.78813 0 69900 -823.78814 -823.78814 0.099419991 0.18674364 0.088361418 0.023154913 -823.78814 0 70000 -823.78814 -823.78814 -0.039267361 0.018588811 -0.069731737 -0.066659157 -823.78814 0 70100 -823.78814 -823.78814 -0.024880313 0.047399025 -0.045378944 -0.076661021 -823.78814 0 70200 -823.78814 -823.78814 -0.004712273 -0.0076551387 -0.0068252114 0.00034353107 -823.78814 0 70206 -823.78814 -823.78814 -0.0017112885 0.0029214949 -0.0019831848 -0.0060721757 -823.78814 0 Loop time of 1.54362 on 1 procs for 686 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 = -823.763424861 -823.788135548 -823.788135548 Force two-norm initial, final = 6.00532 1.2015e-05 Force max component initial, final = 5.79111 7.1541e-06 Final line search alpha, max atom move = 1 7.1541e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0823 | 1.0823 | 1.0823 | 0.0 | 70.12 Neigh | 0.27214 | 0.27214 | 0.27214 | 0.0 | 17.63 Comm | 0.05752 | 0.05752 | 0.05752 | 0.0 | 3.73 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.06 Other | | 0.1305 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 208 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70206 -823.52953 -823.52953 1193.0686 -319.86732 17.859779 3881.2135 -823.52953 0 70300 -823.5449 -823.5449 -45.503566 -76.936862 5.1843683 -64.758204 -823.5449 0 70400 -823.54515 -823.54515 0.20028364 1.166852 -0.93358644 0.36758536 -823.54515 0 70500 -823.54515 -823.54515 -2.7419666 2.2289571 -10.021146 -0.4337107 -823.54515 0 70600 -823.54515 -823.54515 0.01843153 0.023132091 -0.01574982 0.047912318 -823.54515 0 70700 -823.54515 -823.54515 -0.05457609 -0.054231626 -0.055050856 -0.054445787 -823.54515 0 70800 -823.54515 -823.54515 -0.0018266917 -0.0037960618 0.0053524156 -0.0070364291 -823.54515 0 70852 -823.54515 -823.54515 -0.0015665633 -0.0040925576 0.0022691163 -0.0028762486 -823.54515 0 Loop time of 1.77087 on 1 procs for 646 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.529531072 -823.545149641 -823.545149641 Force two-norm initial, final = 4.74405 6.53144e-06 Force max component initial, final = 4.5744 4.82502e-06 Final line search alpha, max atom move = 1 4.82502e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2408 | 1.2408 | 1.2408 | 0.0 | 70.07 Neigh | 0.27069 | 0.27069 | 0.27069 | 0.0 | 15.29 Comm | 0.072824 | 0.072824 | 0.072824 | 0.0 | 4.11 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.04 Other | | 0.1857 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70852 -823.35519 -823.35519 891.5178 -233.86833 14.472792 2893.9489 -823.35519 0 70900 -823.36357 -823.36357 -27.005246 -1.5848492 -46.735836 -32.695053 -823.36357 0 71000 -823.36398 -823.36398 3.2762342 -14.415075 -0.49014757 24.733925 -823.36398 0 71100 -823.36398 -823.36398 -2.2292119 -10.999691 5.5411732 -1.2291181 -823.36398 0 71200 -823.36399 -823.36399 -4.1197424 -4.3291767 -6.2749092 -1.7551412 -823.36399 0 71300 -823.36399 -823.36399 -0.31162693 -0.024009315 -0.84784716 -0.063024332 -823.36399 0 71400 -823.36399 -823.36399 -0.37637363 -0.23162915 -0.59508024 -0.30241149 -823.36399 0 71500 -823.36399 -823.36399 -0.00031826978 -0.00056880529 -0.00055469233 0.00016868829 -823.36399 0 71600 -823.36399 -823.36399 -1.7781628e-05 -8.3052436e-05 -2.0023193e-05 4.9730745e-05 -823.36399 0 71700 -823.36399 -823.36399 1.5568039e-07 2.3750127e-07 5.7326359e-08 1.7221354e-07 -823.36399 0 71800 -823.36399 -823.36399 -4.2038857e-09 -3.6910273e-08 1.3403048e-08 1.0895568e-08 -823.36399 0 71847 -823.36399 -823.36399 -4.0773291e-09 7.1915115e-10 1.752457e-08 -3.0475708e-08 -823.36399 0 Loop time of 1.72488 on 1 procs for 995 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 = -823.355192864 -823.363985873 -823.363985873 Force two-norm initial, final = 3.53596 5.31785e-11 Force max component initial, final = 3.4118 3.59293e-11 Final line search alpha, max atom move = 1 3.59293e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3231 | 1.3231 | 1.3231 | 0.0 | 76.71 Neigh | 0.18179 | 0.18179 | 0.18179 | 0.0 | 10.54 Comm | 0.062909 | 0.062909 | 0.062909 | 0.0 | 3.65 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.06 Other | | 0.1558 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59324 ave 59324 max 59324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59324 Ave neighs/atom = 511.414 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71847 -823.23824 -823.23824 571.61328 -188.91722 16.062579 1887.6945 -823.23824 0 71900 -823.24198 -823.24198 3.4379446 49.939175 -145.51664 105.8913 -823.24198 0 72000 -823.24217 -823.24217 -2.8438935 -19.686536 23.785957 -12.631102 -823.24217 0 72100 -823.24217 -823.24217 -0.17843358 -2.8824827 2.4413001 -0.094118221 -823.24217 0 72200 -823.24217 -823.24217 0.69245646 -0.8113935 0.38965064 2.4991122 -823.24217 0 72300 -823.24217 -823.24217 0.012601174 0.017335879 0.016189578 0.0042780661 -823.24217 0 72400 -823.24217 -823.24217 0.00075606705 0.001530262 0.0012590314 -0.00052109231 -823.24217 0 72500 -823.24217 -823.24217 -0.00010053039 2.7770301e-05 -0.00017422987 -0.0001551316 -823.24217 0 72600 -823.24217 -823.24217 -1.1457404e-05 -2.8371555e-05 -4.8325784e-05 4.2325126e-05 -823.24217 0 72690 -823.24217 -823.24217 8.0434413e-08 -4.5397039e-08 2.0477493e-07 8.1925351e-08 -823.24217 0 Loop time of 1.53998 on 1 procs for 843 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.238236373 -823.242168534 -823.242168534 Force two-norm initial, final = 2.31349 2.78278e-10 Force max component initial, final = 2.22598 2.41503e-10 Final line search alpha, max atom move = 1 2.41503e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1777 | 1.1777 | 1.1777 | 0.0 | 76.47 Neigh | 0.17055 | 0.17055 | 0.17055 | 0.0 | 11.07 Comm | 0.051754 | 0.051754 | 0.051754 | 0.0 | 3.36 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.06 Other | | 0.1389 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 72690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72690 -823.17682 -823.17682 305.22788 -98.185012 6.7153736 1007.1533 -823.17682 0 72700 -823.1777 -823.1777 29.442295 199.58571 33.803864 -145.06268 -823.1777 0 72800 -823.17793 -823.17793 0.95429349 -4.6348378 4.4530933 3.0446249 -823.17793 0 72900 -823.17794 -823.17794 -2.0340233 -0.98989496 -4.5115482 -0.60062681 -823.17794 0 73000 -823.17794 -823.17794 -0.27457863 -0.16565683 -0.47865674 -0.17942233 -823.17794 0 73100 -823.17794 -823.17794 -0.25890202 0.02698774 -0.2980237 -0.5056701 -823.17794 0 73200 -823.17794 -823.17794 -0.0013783212 -0.0011309583 -0.00056771663 -0.0024362887 -823.17794 0 73300 -823.17794 -823.17794 -8.9419153e-05 0.00042412556 -0.0010247054 0.00033232241 -823.17794 0 73400 -823.17794 -823.17794 -2.0037583e-06 -1.2187073e-07 -3.9642438e-06 -1.9251604e-06 -823.17794 0 73433 -823.17794 -823.17794 1.838784e-06 -6.5901162e-06 -3.9232744e-06 1.6029743e-05 -823.17794 0 Loop time of 1.73833 on 1 procs for 743 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 = -823.176824602 -823.177937061 -823.177937061 Force two-norm initial, final = 1.23276 2.11041e-08 Force max component initial, final = 1.18782 1.89052e-08 Final line search alpha, max atom move = 1 1.89052e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4011 | 1.4011 | 1.4011 | 0.0 | 80.60 Neigh | 0.095334 | 0.095334 | 0.095334 | 0.0 | 5.48 Comm | 0.06344 | 0.06344 | 0.06344 | 0.0 | 3.65 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.05 Other | | 0.1776 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 73433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73433 -823.17001 -823.17001 38.179341 24.032567 -34.723563 125.22902 -823.17001 0 73500 -823.17003 -823.17003 -1.7773531 -2.0637198 -2.692248 -0.57609155 -823.17003 0 73600 -823.17003 -823.17003 -0.10221974 -0.22167387 -0.51200837 0.42702302 -823.17003 0 73700 -823.17003 -823.17003 0.26214841 0.15205605 0.38159716 0.25279201 -823.17003 0 73800 -823.17003 -823.17003 0.0010828412 0.02029767 0.050701615 -0.067750761 -823.17003 0 73900 -823.17003 -823.17003 -0.00026192023 -0.0004677584 0.00019347471 -0.00051147702 -823.17003 0 74000 -823.17003 -823.17003 -5.0097139e-06 -2.1344472e-05 -2.2442191e-05 2.8757521e-05 -823.17003 0 74100 -823.17003 -823.17003 -7.6188691e-08 1.5940457e-07 5.9158616e-08 -4.4712926e-07 -823.17003 0 74200 -823.17003 -823.17003 2.0222347e-07 1.361491e-07 -2.4039995e-07 7.1092125e-07 -823.17003 0 74283 -823.17003 -823.17003 3.6093101e-08 7.4037096e-08 1.2655394e-08 2.1586813e-08 -823.17003 0 Loop time of 1.5786 on 1 procs for 850 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.170011583 -823.17002906 -823.17002906 Force two-norm initial, final = 0.16045 9.49551e-11 Force max component initial, final = 0.147704 8.73253e-11 Final line search alpha, max atom move = 1 8.73253e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2944 | 1.2944 | 1.2944 | 0.0 | 81.99 Neigh | 0.058175 | 0.058175 | 0.058175 | 0.0 | 3.69 Comm | 0.059073 | 0.059073 | 0.059073 | 0.0 | 3.74 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.1659 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 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 : 74283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74283 -823.21728 -823.21728 -226.4178 64.293496 -3.5876883 -739.9592 -823.21728 0 74300 -823.2178 -823.2178 -95.536095 -114.94428 -99.409909 -72.254092 -823.2178 0 74400 -823.2179 -823.2179 -22.205299 -1.968503 -20.682886 -43.964509 -823.2179 0 74500 -823.2179 -823.2179 0.20400484 -0.97487247 2.5130771 -0.92619015 -823.2179 0 74600 -823.2179 -823.2179 -0.022175538 -0.13693865 0.18377403 -0.11336199 -823.2179 0 74700 -823.2179 -823.2179 8.9338219e-05 0.0091315227 0.0032491807 -0.012112689 -823.2179 0 74800 -823.2179 -823.2179 0.0018438722 0.00077912456 -0.00065709243 0.0054095844 -823.2179 0 74900 -823.2179 -823.2179 -0.0070424833 -0.0085117487 -0.0017812588 -0.010834442 -823.2179 0 75000 -823.2179 -823.2179 -1.400968e-05 -2.2821271e-05 1.2875657e-05 -3.2083425e-05 -823.2179 0 75020 -823.2179 -823.2179 -0.0001797595 -9.3497847e-05 -0.00012914596 -0.00031663469 -823.2179 0 Loop time of 1.4047 on 1 procs for 737 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 = -823.217284761 -823.217900865 -823.217900865 Force two-norm initial, final = 0.904386 4.80472e-07 Force max component initial, final = 0.872771 3.73465e-07 Final line search alpha, max atom move = 1 3.73465e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1559 | 1.1559 | 1.1559 | 0.0 | 82.29 Neigh | 0.060803 | 0.060803 | 0.060803 | 0.0 | 4.33 Comm | 0.045582 | 0.045582 | 0.045582 | 0.0 | 3.24 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.06 Other | | 0.1413 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 75020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75020 -823.31977 -823.31977 -492.73329 120.3181 -27.160643 -1571.3573 -823.31977 0 75100 -823.32257 -823.32257 -58.193634 -95.054615 -128.39092 48.864633 -823.32257 0 75200 -823.32265 -823.32265 -3.079871 -3.3951361 -6.7698321 0.92535526 -823.32265 0 75300 -823.32265 -823.32265 -2.4637845 -2.6527055 1.8526544 -6.5913024 -823.32265 0 75400 -823.32265 -823.32265 1.9548294 2.9804154 -0.22833479 3.1124074 -823.32265 0 75500 -823.32265 -823.32265 -0.0039616793 -0.018020546 0.03425255 -0.028117042 -823.32265 0 75600 -823.32265 -823.32265 0.016483626 0.0013423579 0.016767175 0.031341347 -823.32265 0 75700 -823.32265 -823.32265 7.1748707e-05 1.7573398e-05 9.8146901e-05 9.9525824e-05 -823.32265 0 75800 -823.32265 -823.32265 3.2749945e-07 -1.0641363e-07 6.9718679e-07 3.9172518e-07 -823.32265 0 75841 -823.32265 -823.32265 -5.1350599e-08 1.1384036e-09 -1.1159026e-07 -4.3599944e-08 -823.32265 0 Loop time of 2.03968 on 1 procs for 821 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 = -823.319772234 -823.322648263 -823.322648263 Force two-norm initial, final = 1.92056 1.96092e-10 Force max component initial, final = 1.85328 1.31596e-10 Final line search alpha, max atom move = 1 1.31596e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5297 | 1.5297 | 1.5297 | 0.0 | 75.00 Neigh | 0.24366 | 0.24366 | 0.24366 | 0.0 | 11.95 Comm | 0.063677 | 0.063677 | 0.063677 | 0.0 | 3.12 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.05 Other | | 0.2013 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59353 ave 59353 max 59353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59353 Ave neighs/atom = 511.664 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75841 -823.47958 -823.47958 -740.88542 205.87619 -26.431874 -2402.1006 -823.47958 0 75900 -823.48618 -823.48618 31.772599 22.96512 52.011068 20.34161 -823.48618 0 76000 -823.48639 -823.48639 -12.75982 31.620695 -29.773456 -40.126698 -823.48639 0 76100 -823.48639 -823.48639 -1.3709511 -5.5055367 -2.6302769 4.0229602 -823.48639 0 76200 -823.48639 -823.48639 -3.7628121 -2.200238 -3.9457485 -5.1424497 -823.48639 0 76300 -823.48639 -823.48639 0.045532296 0.041128793 0.069912874 0.025555223 -823.48639 0 76400 -823.48639 -823.48639 -0.0040184138 -0.00427209 -0.0038482411 -0.0039349103 -823.48639 0 76500 -823.48639 -823.48639 -5.395034e-05 0.00069144019 -0.0017113936 0.00085810239 -823.48639 0 76600 -823.48639 -823.48639 2.4867876e-05 2.9480852e-05 3.2856589e-05 1.2266187e-05 -823.48639 0 76687 -823.48639 -823.48639 2.7574497e-08 -3.2977371e-08 -3.1087789e-08 1.4678865e-07 -823.48639 0 Loop time of 1.88197 on 1 procs for 846 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 = -823.479576566 -823.486393214 -823.486393214 Force two-norm initial, final = 2.93718 1.90153e-10 Force max component initial, final = 2.8327 1.73101e-10 Final line search alpha, max atom move = 1 1.73101e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4334 | 1.4334 | 1.4334 | 0.0 | 76.17 Neigh | 0.19095 | 0.19095 | 0.19095 | 0.0 | 10.15 Comm | 0.076258 | 0.076258 | 0.076258 | 0.0 | 4.05 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.06 Other | | 0.1799 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76687 -823.69862 -823.69862 -1005.5702 243.33674 -18.915472 -3241.1319 -823.69862 0 76700 -823.70858 -823.70858 -154.67771 -139.32789 -134.88338 -189.82186 -823.70858 0 76800 -823.711 -823.711 -35.232286 -12.80465 -63.252245 -29.639964 -823.711 0 76900 -823.71116 -823.71116 1.7172042 0.84116187 1.97388 2.3365709 -823.71116 0 77000 -823.71116 -823.71116 -2.4389436 -3.1674064 -3.6578549 -0.49156953 -823.71116 0 77100 -823.71116 -823.71116 -0.55599244 0.73170178 -0.86446409 -1.535215 -823.71116 0 77200 -823.71116 -823.71116 -0.02589282 -0.037263608 -0.019888462 -0.020526391 -823.71116 0 77300 -823.71116 -823.71116 -0.014083883 -0.018736589 -0.01711685 -0.0063982099 -823.71116 0 77400 -823.71116 -823.71116 -0.15883568 -0.060990019 -0.25779169 -0.15772532 -823.71116 0 77500 -823.71116 -823.71116 -0.00031955619 -0.00030722078 -0.00034242534 -0.00030902246 -823.71116 0 77600 -823.71116 -823.71116 3.7271592e-07 4.7541368e-07 -7.4061612e-07 1.3833502e-06 -823.71116 0 77609 -823.71116 -823.71116 9.4854079e-07 9.9853069e-07 6.1536438e-07 1.2317273e-06 -823.71116 0 Loop time of 1.81211 on 1 procs for 922 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.698620157 -823.711160973 -823.711160973 Force two-norm initial, final = 3.95849 2.06945e-09 Force max component initial, final = 3.82136 1.45222e-09 Final line search alpha, max atom move = 1 1.45222e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4195 | 1.4195 | 1.4195 | 0.0 | 78.33 Neigh | 0.15207 | 0.15207 | 0.15207 | 0.0 | 8.39 Comm | 0.06354 | 0.06354 | 0.06354 | 0.0 | 3.51 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.06 Other | | 0.1757 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59365 ave 59365 max 59365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59365 Ave neighs/atom = 511.767 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77609 -823.98006 -823.98006 -1249.5045 293.73885 2.0087259 -4044.2611 -823.98006 0 77700 -823.99985 -823.99985 13.261654 -56.409447 -64.960265 161.15467 -823.99985 0 77800 -824.00004 -824.00004 -5.7318244 -7.1559088 0.7753249 -10.814889 -824.00004 0 77900 -824.00004 -824.00004 -1.4613995 -2.0259512 -2.0504434 -0.30780377 -824.00004 0 78000 -824.00004 -824.00004 0.90766973 0.57937238 -0.86551873 3.0091555 -824.00004 0 78075 -824.00004 -824.00004 -0.12946758 -0.072731002 -0.19600609 -0.11966565 -824.00004 0 Loop time of 1.01576 on 1 procs for 466 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 = -823.980055803 -824.00004407 -824.00004407 Force two-norm initial, final = 4.93966 0.000298549 Force max component initial, final = 4.76697 0.000230962 Final line search alpha, max atom move = 1 0.000230962 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69298 | 0.69298 | 0.69298 | 0.0 | 68.22 Neigh | 0.1873 | 0.1873 | 0.1873 | 0.0 | 18.44 Comm | 0.042997 | 0.042997 | 0.042997 | 0.0 | 4.23 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.06 Other | | 0.0918 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 164 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 : 78075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78075 -824.3278 -824.3278 -1524.9709 294.43483 -22.604054 -4846.7436 -824.3278 0 78100 -824.35359 -824.35359 124.97125 200.94422 70.67546 103.29406 -824.35359 0 78200 -824.35714 -824.35714 21.185852 21.400863 12.896251 29.260443 -824.35714 0 78300 -824.35717 -824.35717 -13.61647 -27.76557 -1.2296125 -11.854228 -824.35717 0 78400 -824.35717 -824.35717 15.459266 23.547083 10.999235 11.831481 -824.35717 0 78500 -824.35718 -824.35718 0.33430775 0.25666433 0.41583669 0.33042222 -824.35718 0 78600 -824.35718 -824.35718 0.062214462 -0.021361343 0.017973808 0.19003092 -824.35718 0 78700 -824.35718 -824.35718 0.083350216 0.10377483 0.12810285 0.018172969 -824.35718 0 78800 -824.35718 -824.35718 -0.0068478696 0.035496168 -0.078320974 0.022281197 -824.35718 0 78900 -824.35718 -824.35718 -1.4616615e-07 4.9085276e-06 -5.7157493e-06 3.6872328e-07 -824.35718 0 79000 -824.35718 -824.35718 -8.8744058e-08 -2.4498858e-07 -3.5467523e-07 3.3343164e-07 -824.35718 0 79070 -824.35718 -824.35718 -6.8496234e-08 -1.7114359e-07 -6.4221423e-08 2.9876312e-08 -824.35718 0 Loop time of 2.11943 on 1 procs for 995 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 = -824.327803799 -824.357175453 -824.357175453 Force two-norm initial, final = 5.91654 2.28316e-10 Force max component initial, final = 5.71092 2.01567e-10 Final line search alpha, max atom move = 1 2.01567e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6685 | 1.6685 | 1.6685 | 0.0 | 78.72 Neigh | 0.17546 | 0.17546 | 0.17546 | 0.0 | 8.28 Comm | 0.06658 | 0.06658 | 0.06658 | 0.0 | 3.14 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.06 Other | | 0.2075 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79070 -824.74572 -824.74572 -1784.4401 269.15225 2.9252122 -5625.3977 -824.74572 0 79100 -824.7831 -824.7831 -193.6539 -112.34939 136.12847 -604.74078 -824.7831 0 79200 -824.78612 -824.78612 15.220962 -20.292715 33.931787 32.023812 -824.78612 0 79300 -824.78618 -824.78618 9.8059539 28.057798 -20.020902 21.380965 -824.78618 0 79400 -824.78618 -824.78618 12.773125 11.708328 8.2220711 18.388977 -824.78618 0 79500 -824.78618 -824.78618 -0.39406054 -0.25848025 -1.1308493 0.20714796 -824.78618 0 79600 -824.78618 -824.78618 -0.047525068 -0.34521755 -0.061590657 0.264233 -824.78618 0 79700 -824.78618 -824.78618 -0.10868041 -0.15480838 -0.46707383 0.29584099 -824.78618 0 79800 -824.78618 -824.78618 0.081221869 0.10893131 0.22862916 -0.093894864 -824.78618 0 79900 -824.78618 -824.78618 -0.0034081225 -0.0047465876 -0.0036646589 -0.0018131212 -824.78618 0 80000 -824.78618 -824.78618 -1.8407351e-05 1.1933813e-05 6.9167681e-05 -0.00013632355 -824.78618 0 80100 -824.78618 -824.78618 -7.9966219e-08 -7.1558055e-07 -1.5064332e-07 6.2632521e-07 -824.78618 0 80200 -824.78618 -824.78618 4.974229e-08 -3.281454e-07 -7.6304733e-07 1.2404196e-06 -824.78618 0 80206 -824.78618 -824.78618 1.9304307e-08 8.2752809e-09 2.0055652e-09 4.7632076e-08 -824.78618 0 Loop time of 2.50484 on 1 procs for 1136 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 = -824.745724825 -824.78618273 -824.78618273 Force two-norm initial, final = 6.86416 1.0836e-10 Force max component initial, final = 6.62567 5.6102e-11 Final line search alpha, max atom move = 1 5.6102e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9187 | 1.9187 | 1.9187 | 0.0 | 76.60 Neigh | 0.27473 | 0.27473 | 0.27473 | 0.0 | 10.97 Comm | 0.10846 | 0.10846 | 0.10846 | 0.0 | 4.33 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.05 Other | | 0.2014 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 180 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80206 -825.23632 -825.23632 -2056.6319 186.07111 14.738431 -6370.7053 -825.23632 0 80300 -825.28902 -825.28902 -151.69495 -376.174 -11.569093 -67.341755 -825.28902 0 80400 -825.2895 -825.2895 -42.735165 -60.291554 -5.0811256 -62.832815 -825.2895 0 80500 -825.28952 -825.28952 -23.275732 -40.906701 -17.961301 -10.959194 -825.28952 0 80600 -825.28953 -825.28953 -5.1770295 -5.5341197 -1.9127726 -8.0841963 -825.28953 0 80700 -825.28953 -825.28953 0.60180457 -0.2326139 0.82923389 1.2087937 -825.28953 0 80800 -825.28953 -825.28953 0.17517858 -0.15435628 0.18917352 0.4907185 -825.28953 0 80900 -825.28953 -825.28953 0.36585513 -0.2849598 0.53172486 0.85080033 -825.28953 0 81000 -825.28953 -825.28953 0.0037629273 0.024786326 0.044718946 -0.05821649 -825.28953 0 81100 -825.28953 -825.28953 0.23409024 0.25414727 0.33205923 0.11606422 -825.28953 0 81200 -825.28953 -825.28953 -0.0095294479 0.019235845 -0.012057563 -0.035766625 -825.28953 0 81300 -825.28953 -825.28953 -0.0058829692 0.026240399 0.033985262 -0.077874569 -825.28953 0 81400 -825.28953 -825.28953 -0.0001551662 0.00026184534 1.9255908e-05 -0.00074659986 -825.28953 0 81500 -825.28953 -825.28953 -6.6285266e-06 -3.3916008e-06 -6.3800305e-06 -1.0113948e-05 -825.28953 0 81600 -825.28953 -825.28953 -1.5449538e-07 7.298611e-09 -2.2657988e-07 -2.4420487e-07 -825.28953 0 81644 -825.28953 -825.28953 1.0116619e-08 1.9073916e-08 1.5685894e-08 -4.409953e-09 -825.28953 0 Loop time of 3.37368 on 1 procs for 1438 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 = -825.236318529 -825.289527305 -825.289527305 Force two-norm initial, final = 7.77041 3.18053e-11 Force max component initial, final = 7.49993 2.2441e-11 Final line search alpha, max atom move = 1 2.2441e-11 Iterations, force evaluations = 1438 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7172 | 2.7172 | 2.7172 | 0.0 | 80.54 Neigh | 0.24221 | 0.24221 | 0.24221 | 0.0 | 7.18 Comm | 0.11978 | 0.11978 | 0.11978 | 0.0 | 3.55 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.01 Modify | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.05 Other | | 0.2925 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59466 ave 59466 max 59466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59466 Ave neighs/atom = 512.638 Neighbor list builds = 198 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81644 -825.80059 -825.80059 -2304.3338 67.346813 55.129948 -7035.4781 -825.80059 0 81700 -825.86449 -825.86449 -160.44948 28.755122 -123.07464 -387.02892 -825.86449 0 81800 -825.8669 -825.8669 -16.503152 -2.8975011 -29.629178 -16.982778 -825.8669 0 81900 -825.86697 -825.86697 1.3040333 10.352196 -9.5189761 3.0788796 -825.86697 0 82000 -825.86698 -825.86698 -1.1589215 -0.90841563 -1.3679869 -1.2003619 -825.86698 0 82100 -825.86698 -825.86698 -0.28193942 0.0051933169 -0.56431754 -0.28669404 -825.86698 0 82200 -825.86698 -825.86698 -0.0014931373 0.01087784 -0.062143804 0.046786552 -825.86698 0 82300 -825.86698 -825.86698 0.00079758695 -0.0019381139 -0.0057639139 0.010094789 -825.86698 0 82400 -825.86698 -825.86698 0.00013741014 0.00014343117 0.00025992936 8.8698973e-06 -825.86698 0 82500 -825.86698 -825.86698 2.1524396e-05 -4.580546e-05 0.00010585353 4.5251191e-06 -825.86698 0 82586 -825.86698 -825.86698 9.8024729e-09 1.8382893e-08 1.3742292e-08 -2.7177668e-09 -825.86698 0 Loop time of 1.99391 on 1 procs for 942 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 = -825.800589861 -825.866977023 -825.866977023 Force two-norm initial, final = 8.58176 5.4064e-11 Force max component initial, final = 8.27804 2.16148e-11 Final line search alpha, max atom move = 1 2.16148e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4791 | 1.4791 | 1.4791 | 0.0 | 74.18 Neigh | 0.25623 | 0.25623 | 0.25623 | 0.0 | 12.85 Comm | 0.07334 | 0.07334 | 0.07334 | 0.0 | 3.68 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.06 Other | | 0.1838 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 200 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82586 -826.43277 -826.43277 -2527.073 -133.65325 114.0698 -7561.6354 -826.43277 0 82600 -826.49575 -826.49575 -72.877073 -124.15164 -71.288414 -23.191163 -826.49575 0 82700 -826.51105 -826.51105 -276.33861 -121.90813 -466.01642 -241.09128 -826.51105 0 82800 -826.51125 -826.51125 22.327119 76.465158 -29.837448 20.353647 -826.51125 0 82900 -826.51127 -826.51127 1.5749199 3.350039 3.3484994 -1.9737787 -826.51127 0 83000 -826.51127 -826.51127 0.91381238 1.6175193 -0.93761881 2.0615366 -826.51127 0 83100 -826.51127 -826.51127 0.48354891 0.19815027 0.41016365 0.84233281 -826.51127 0 83200 -826.51127 -826.51127 -0.32226161 -0.1626942 -0.55263437 -0.25145626 -826.51127 0 83300 -826.51127 -826.51127 -0.03044742 0.11356584 -0.0049275784 -0.19998052 -826.51127 0 83400 -826.51127 -826.51127 -0.0016482842 -0.0032643445 -0.0012597137 -0.00042079436 -826.51127 0 83497 -826.51127 -826.51127 1.578186e-06 3.9347277e-07 -4.4542766e-07 4.786513e-06 -826.51127 0 Loop time of 2.05345 on 1 procs for 911 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 = -826.432765018 -826.511270558 -826.511270558 Force two-norm initial, final = 9.22938 1.08663e-08 Force max component initial, final = 8.89185 5.6288e-09 Final line search alpha, max atom move = 1 5.6288e-09 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5068 | 1.5068 | 1.5068 | 0.0 | 73.38 Neigh | 0.27533 | 0.27533 | 0.27533 | 0.0 | 13.41 Comm | 0.074582 | 0.074582 | 0.074582 | 0.0 | 3.63 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.06 Other | | 0.1953 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 216 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83497 -827.11683 -827.11683 -2654.9305 -377.95453 239.91403 -7826.751 -827.11683 0 83500 -827.1279 -827.1279 830.39845 -2498.4704 -4000.5769 8990.2426 -827.1279 0 83600 -827.20225 -827.20225 -606.31266 -476.51421 -543.69566 -798.72812 -827.20225 0 83700 -827.20305 -827.20305 -3.807214 1.309492 -11.03894 -1.6921941 -827.20305 0 83800 -827.20307 -827.20307 -1.8968817 -2.0345071 -3.978513 0.32237497 -827.20307 0 83900 -827.20307 -827.20307 -1.2287259 -1.1698755 -2.6550351 0.13873294 -827.20307 0 84000 -827.20307 -827.20307 1.5570383 3.5543401 -0.55655517 1.67333 -827.20307 0 84100 -827.20307 -827.20307 0.76489124 1.7301794 -0.89469838 1.4591927 -827.20307 0 84200 -827.20307 -827.20307 -0.15754497 0.079487753 -0.24875747 -0.30336518 -827.20307 0 84300 -827.20307 -827.20307 0.20015232 -0.05869829 0.38927 0.26988526 -827.20307 0 84400 -827.20307 -827.20307 0.023567883 0.038739104 0.031212687 0.00075185749 -827.20307 0 84500 -827.20307 -827.20307 0.0082364161 0.010698818 0.010999495 0.0030109357 -827.20307 0 84600 -827.20307 -827.20307 -0.0010537854 -0.00015620616 -0.0018505009 -0.0011546493 -827.20307 0 84700 -827.20307 -827.20307 -6.1842598e-08 8.8978364e-07 -1.0646913e-06 -1.0620117e-08 -827.20307 0 84706 -827.20307 -827.20307 -1.6847824e-06 2.0848034e-06 -4.5988843e-06 -2.5402662e-06 -827.20307 0 Loop time of 2.54572 on 1 procs for 1209 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 = -827.116834212 -827.203073864 -827.203073864 Force two-norm initial, final = 9.57142 6.65308e-09 Force max component initial, final = 9.19782 5.40128e-09 Final line search alpha, max atom move = 1 5.40128e-09 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9094 | 1.9094 | 1.9094 | 0.0 | 75.00 Neigh | 0.29344 | 0.29344 | 0.29344 | 0.0 | 11.53 Comm | 0.094755 | 0.094755 | 0.094755 | 0.0 | 3.72 Output | 0.00035739 | 0.00035739 | 0.00035739 | 0.0 | 0.01 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.06 Other | | 0.2463 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 236 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84706 -827.81951 -827.81951 -2683.4959 -721.03926 399.85255 -7729.3009 -827.81951 0 84800 -827.90215 -827.90215 -169.94319 33.913048 -51.239826 -492.50278 -827.90215 0 84900 -827.90497 -827.90497 -8.4118514 -4.0991343 -3.9869191 -17.149501 -827.90497 0 85000 -827.905 -827.905 6.5218351 -0.41024463 5.8328855 14.142864 -827.905 0 85100 -827.90501 -827.90501 3.3528488 7.8655754 4.3215338 -2.1285629 -827.90501 0 85200 -827.90501 -827.90501 -0.22873917 -0.24287437 -0.28889486 -0.15444827 -827.90501 0 85300 -827.90501 -827.90501 0.01171097 0.2169463 -0.10671029 -0.075103102 -827.90501 0 85400 -827.90501 -827.90501 0.20032621 0.13217863 0.32910691 0.13969308 -827.90501 0 85500 -827.90501 -827.90501 -0.019632175 0.0036411829 -0.15658248 0.094044768 -827.90501 0 85600 -827.90501 -827.90501 4.586392e-06 -4.35423e-05 0.000114587 -5.7285525e-05 -827.90501 0 85700 -827.90501 -827.90501 -6.2046721e-07 -1.6054135e-05 -2.5773799e-06 1.6770113e-05 -827.90501 0 85735 -827.90501 -827.90501 2.1023158e-07 -5.942906e-08 3.361173e-07 3.5400651e-07 -827.90501 0 Loop time of 2.19067 on 1 procs for 1029 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 = -827.819506042 -827.905007246 -827.905007246 Force two-norm initial, final = 9.49235 6.81429e-10 Force max component initial, final = 9.07749 4.15798e-10 Final line search alpha, max atom move = 1 4.15798e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6214 | 1.6214 | 1.6214 | 0.0 | 74.01 Neigh | 0.27298 | 0.27298 | 0.27298 | 0.0 | 12.46 Comm | 0.078922 | 0.078922 | 0.078922 | 0.0 | 3.60 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.07 Other | | 0.2157 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 221 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85735 -828.48419 -828.48419 -2475.0369 -1116.4333 695.7533 -7004.4308 -828.48419 0 85800 -828.55339 -828.55339 164.32053 -94.556587 861.69671 -274.17855 -828.55339 0 85900 -828.55581 -828.55581 1.7980127 6.0232098 -9.7077206 9.0785489 -828.55581 0 86000 -828.55583 -828.55583 -0.20086646 9.9381103 -9.5799799 -0.96072977 -828.55583 0 86100 -828.55583 -828.55583 0.43485773 0.39203583 0.46812738 0.44441 -828.55583 0 86200 -828.55583 -828.55583 0.027121871 0.082439351 0.051663935 -0.052737674 -828.55583 0 86300 -828.55583 -828.55583 0.016676937 0.0013271733 0.036033962 0.012669677 -828.55583 0 86400 -828.55583 -828.55583 0.0014226353 0.0027150638 -0.0036783595 0.0052312017 -828.55583 0 86500 -828.55583 -828.55583 -0.00054384346 -0.0009014216 -0.00075276089 2.2652115e-05 -828.55583 0 86600 -828.55583 -828.55583 -2.190937e-08 -3.0984299e-08 5.9989548e-08 -9.4733358e-08 -828.55583 0 86634 -828.55583 -828.55583 -6.6982522e-08 -3.88318e-08 4.5023227e-08 -2.0713899e-07 -828.55583 0 Loop time of 2.39592 on 1 procs for 899 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 = -828.484190432 -828.555833009 -828.555833009 Force two-norm initial, final = 8.70403 2.58244e-10 Force max component initial, final = 8.22113 2.4315e-10 Final line search alpha, max atom move = 1 2.4315e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7632 | 1.7632 | 1.7632 | 0.0 | 73.59 Neigh | 0.30334 | 0.30334 | 0.30334 | 0.0 | 12.66 Comm | 0.10694 | 0.10694 | 0.10694 | 0.0 | 4.46 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.05 Other | | 0.221 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 189 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86634 -829.03166 -829.03166 -2040.9302 -1539.7978 1051.3283 -5634.321 -829.03166 0 86700 -829.07618 -829.07618 -200.99348 -615.94188 -122.86258 135.82401 -829.07618 0 86800 -829.07724 -829.07724 27.269949 55.75039 24.084975 1.9744804 -829.07724 0 86900 -829.07727 -829.07727 -1.8170882 -3.6937418 -2.9390346 1.1815118 -829.07727 0 87000 -829.07728 -829.07728 -0.9753608 -1.5698964 -2.289856 0.93367002 -829.07728 0 87100 -829.07728 -829.07728 0.21089806 0.96067583 -0.44783062 0.11984896 -829.07728 0 87185 -829.07728 -829.07728 -0.10209974 -0.34158764 0.19034517 -0.15505676 -829.07728 0 Loop time of 1.39753 on 1 procs for 551 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 = -829.03165803 -829.077280063 -829.077280063 Force two-norm initial, final = 7.22952 0.000495879 Force max component initial, final = 6.60945 0.000400557 Final line search alpha, max atom move = 1 0.000400557 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94989 | 0.94989 | 0.94989 | 0.0 | 67.97 Neigh | 0.28236 | 0.28236 | 0.28236 | 0.0 | 20.20 Comm | 0.050647 | 0.050647 | 0.050647 | 0.0 | 3.62 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.1138 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 214 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87185 -829.38107 -829.38107 -1319.7943 -1933.9004 1474.6746 -3500.1571 -829.38107 0 87200 -829.3955 -829.3955 -111.35042 -184.55714 -129.78297 -19.711154 -829.3955 0 87300 -829.39846 -829.39846 -7.8289263 -107.81482 64.074937 20.253107 -829.39846 0 87400 -829.39862 -829.39862 2.3745321 -1.0699674 2.2156808 5.9778828 -829.39862 0 87500 -829.39862 -829.39862 13.200656 21.913405 6.6813884 11.007175 -829.39862 0 87600 -829.39862 -829.39862 0.016063737 0.012703826 -0.0018065152 0.037293902 -829.39862 0 87700 -829.39862 -829.39862 0.00079164261 0.00070840831 0.00017833251 0.001488187 -829.39862 0 87800 -829.39862 -829.39862 3.2511252e-05 4.8801408e-05 -6.088826e-06 5.4821173e-05 -829.39862 0 87814 -829.39862 -829.39862 0.00013191995 -9.4825196e-05 0.00010197766 0.00038860739 -829.39862 0 Loop time of 1.46446 on 1 procs for 629 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 = -829.381069662 -829.398622828 -829.398622828 Force two-norm initial, final = 5.14595 4.84752e-07 Force max component initial, final = 4.10423 4.55709e-07 Final line search alpha, max atom move = 1 4.55709e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 69.59 Neigh | 0.26344 | 0.26344 | 0.26344 | 0.0 | 17.99 Comm | 0.054855 | 0.054855 | 0.054855 | 0.0 | 3.75 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.126 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 194 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87814 -829.48974 -829.48974 -381.3557 -1983.4874 1857.3101 -1017.8898 -829.48974 0 87900 -829.49173 -829.49173 36.03719 -79.40185 147.94394 39.569483 -829.49173 0 88000 -829.49175 -829.49175 -0.0071563083 0.54408496 -0.36834968 -0.1972042 -829.49175 0 88100 -829.49175 -829.49175 0.5561508 0.5321633 0.36640682 0.76988226 -829.49175 0 88200 -829.49175 -829.49175 -0.040240305 0.038667662 0.077332625 -0.2367212 -829.49175 0 88300 -829.49175 -829.49175 0.00071266101 0.00025844228 0.00056456078 0.00131498 -829.49175 0 88400 -829.49175 -829.49175 8.7622975e-06 8.8687624e-05 -0.00010763826 4.523753e-05 -829.49175 0 88500 -829.49175 -829.49175 2.2924565e-09 -2.7892458e-07 6.2516695e-08 2.2328525e-07 -829.49175 0 88527 -829.49175 -829.49175 -2.0276805e-08 8.4531779e-09 -1.7891203e-08 -5.139239e-08 -829.49175 0 Loop time of 1.5274 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 = -829.489736391 -829.49175268 -829.49175268 Force two-norm initial, final = 3.42094 7.65344e-11 Force max component initial, final = 2.32523 6.02485e-11 Final line search alpha, max atom move = 1 6.02485e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1945 | 1.1945 | 1.1945 | 0.0 | 78.21 Neigh | 0.1332 | 0.1332 | 0.1332 | 0.0 | 8.72 Comm | 0.051612 | 0.051612 | 0.051612 | 0.0 | 3.38 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1469 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 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 : 88527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88527 -829.39048 -829.39048 423.30314 79.950169 61.191033 1128.7682 -829.39048 0 88600 -829.39212 -829.39212 -40.133994 -89.798115 -65.429784 34.825916 -829.39212 0 88700 -829.39217 -829.39217 -2.362384 -1.5011779 -4.8213935 -0.76458055 -829.39217 0 88800 -829.39217 -829.39217 0.84425206 2.110525 -0.49938653 0.92161768 -829.39217 0 88900 -829.39217 -829.39217 0.027206708 -0.33808417 -0.52289749 0.94260179 -829.39217 0 88943 -829.39217 -829.39217 0.30214167 0.49039008 0.2998699 0.11616505 -829.39217 0 Loop time of 1.2636 on 1 procs for 416 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 = -829.390481608 -829.392169584 -829.392169584 Force two-norm initial, final = 1.38824 0.000690642 Force max component initial, final = 1.32316 0.000574891 Final line search alpha, max atom move = 1 0.000574891 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95202 | 0.95202 | 0.95202 | 0.0 | 75.34 Neigh | 0.15692 | 0.15692 | 0.15692 | 0.0 | 12.42 Comm | 0.03326 | 0.03326 | 0.03326 | 0.0 | 2.63 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.04 Other | | 0.1208 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88943 -829.2631 -829.2631 537.31253 -1850.347 2006.5775 1455.7071 -829.2631 0 89000 -829.26632 -829.26632 23.601513 46.522416 23.032581 1.2495409 -829.26632 0 89100 -829.26642 -829.26642 -1.0815533 0.92900774 -1.3795047 -2.7941628 -829.26642 0 89200 -829.26642 -829.26642 0.16738606 -3.1760728 2.2439546 1.4342764 -829.26642 0 89300 -829.26642 -829.26642 1.9881159 3.325376 0.98226587 1.6567059 -829.26642 0 89400 -829.26642 -829.26642 0.12611845 -0.066017206 -0.09476404 0.5391366 -829.26642 0 89500 -829.26642 -829.26642 0.00059619711 0.00014222755 0.0021344326 -0.00048806878 -829.26642 0 89600 -829.26642 -829.26642 0.00071855201 0.00021365671 0.0012427563 0.00069924302 -829.26642 0 89700 -829.26642 -829.26642 -2.0016082e-08 2.8580891e-06 -1.4296052e-06 -1.4885321e-06 -829.26642 0 89800 -829.26642 -829.26642 5.6105019e-10 2.3371725e-08 -4.1368151e-08 1.9679576e-08 -829.26642 0 89810 -829.26642 -829.26642 -4.2671815e-09 -2.1440212e-08 -1.1736673e-09 9.8123353e-09 -829.26642 0 Loop time of 1.47241 on 1 procs for 867 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 = -829.263101208 -829.266420836 -829.266420836 Force two-norm initial, final = 3.6633 5.43615e-11 Force max component initial, final = 2.35231 2.51435e-11 Final line search alpha, max atom move = 1 2.51435e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 79.34 Neigh | 0.116 | 0.116 | 0.116 | 0.0 | 7.88 Comm | 0.051303 | 0.051303 | 0.051303 | 0.0 | 3.48 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00094581 | 0.00094581 | 0.00094581 | 0.0 | 0.06 Other | | 0.1356 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 112 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89810 -829.01284 -829.01284 1128.4324 -1583.9291 2054.6902 2914.536 -829.01284 0 89900 -829.02356 -829.02356 -24.120305 133.68568 -90.352283 -115.69431 -829.02356 0 90000 -829.02369 -829.02369 14.784069 -7.7757884 23.043153 29.084844 -829.02369 0 90100 -829.0237 -829.0237 -0.65573768 0.66101615 -1.6795272 -0.94870201 -829.0237 0 90200 -829.0237 -829.0237 -0.03563211 -0.0037088718 -0.0074481568 -0.095739302 -829.0237 0 90300 -829.0237 -829.0237 -0.0023085671 -0.0044113588 -0.0014690843 -0.001045258 -829.0237 0 90400 -829.0237 -829.0237 -2.6522428e-05 -1.0553989e-05 -2.5707518e-05 -4.3305779e-05 -829.0237 0 90500 -829.0237 -829.0237 -5.5818863e-07 -2.0666905e-06 -2.1349367e-07 6.0561831e-07 -829.0237 0 90511 -829.0237 -829.0237 1.8627211e-07 -1.5715396e-07 -1.289898e-07 8.449601e-07 -829.0237 0 Loop time of 1.22672 on 1 procs for 701 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 = -829.012843066 -829.023696867 -829.023696867 Force two-norm initial, final = 4.68634 1.0776e-09 Force max component initial, final = 3.41703 9.90591e-10 Final line search alpha, max atom move = 1 9.90591e-10 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9388 | 0.9388 | 0.9388 | 0.0 | 76.53 Neigh | 0.13631 | 0.13631 | 0.13631 | 0.0 | 11.11 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 3.51 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.06 Other | | 0.1077 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90511 -828.72024 -828.72024 1352.0867 -1332.1354 1841.7553 3546.6403 -828.72024 0 90600 -828.73514 -828.73514 -173.5715 -197.20189 -299.82275 -23.68986 -828.73514 0 90700 -828.73541 -828.73541 -1.4792862 34.469327 -23.676059 -15.231127 -828.73541 0 90800 -828.73542 -828.73542 0.21884113 -0.3011207 0.33347374 0.62417035 -828.73542 0 90900 -828.73542 -828.73542 1.0811894 1.6312389 1.3768458 0.23548333 -828.73542 0 91000 -828.73542 -828.73542 0.11845046 0.0021709401 0.20738229 0.14579816 -828.73542 0 91100 -828.73542 -828.73542 0.29827408 0.61285689 0.19483073 0.087134605 -828.73542 0 91200 -828.73542 -828.73542 0.11538318 -0.0066734355 0.23556018 0.11726278 -828.73542 0 91300 -828.73542 -828.73542 0.0012748634 0.00043712049 0.0022735138 0.0011139561 -828.73542 0 91400 -828.73542 -828.73542 3.1401351e-06 4.8824662e-05 -1.0890288e-06 -3.8315228e-05 -828.73542 0 91500 -828.73542 -828.73542 4.1784348e-08 1.2223608e-07 1.0860352e-07 -1.0548655e-07 -828.73542 0 91581 -828.73542 -828.73542 7.8478966e-08 4.686338e-08 1.3939816e-07 4.9175354e-08 -828.73542 0 Loop time of 1.82156 on 1 procs for 1070 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 = -828.720240587 -828.735415875 -828.735415875 Force two-norm initial, final = 5.08828 1.83196e-10 Force max component initial, final = 4.15892 1.63481e-10 Final line search alpha, max atom move = 1 1.63481e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4044 | 1.4044 | 1.4044 | 0.0 | 77.10 Neigh | 0.18407 | 0.18407 | 0.18407 | 0.0 | 10.11 Comm | 0.065668 | 0.065668 | 0.065668 | 0.0 | 3.61 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.06 Other | | 0.1661 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 164 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 : 91581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91581 -828.43874 -828.43874 1324.6005 -1072.467 1560.3882 3485.8804 -828.43874 0 91600 -828.45134 -828.45134 -85.555097 -193.48923 -57.197839 -5.9782262 -828.45134 0 91700 -828.45305 -828.45305 -11.971423 -37.68731 -19.651435 21.424475 -828.45305 0 91800 -828.45324 -828.45324 -8.2222447 -23.485093 -3.9216494 2.7400082 -828.45324 0 91900 -828.45325 -828.45325 -0.023893685 -0.014919711 -0.063050567 0.0062892221 -828.45325 0 92000 -828.45325 -828.45325 0.0018797215 0.0032731774 0.0094551025 -0.0070891155 -828.45325 0 92065 -828.45325 -828.45325 -0.00075938761 -0.00056880928 -0.0012090845 -0.00050026908 -828.45325 0 Loop time of 0.945176 on 1 procs for 484 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 = -828.438742921 -828.453245944 -828.453245944 Force two-norm initial, final = 4.80427 1.95401e-06 Force max component initial, final = 4.08863 1.41837e-06 Final line search alpha, max atom move = 1 1.41837e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65532 | 0.65532 | 0.65532 | 0.0 | 69.33 Neigh | 0.17499 | 0.17499 | 0.17499 | 0.0 | 18.51 Comm | 0.043274 | 0.043274 | 0.043274 | 0.0 | 4.58 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.05 Other | | 0.07099 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 156 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 : 92065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92065 -828.19923 -828.19923 1100.5814 -841.20533 1200.4186 2942.5309 -828.19923 0 92100 -828.2091 -828.2091 -3.0374387 30.707466 7.4103737 -47.230156 -828.2091 0 92200 -828.20983 -828.20983 -2.8204276 14.436514 1.0409087 -23.938705 -828.20983 0 92300 -828.20987 -828.20987 -5.4023916 -7.4282686 3.7208632 -12.49977 -828.20987 0 92400 -828.20987 -828.20987 0.20244396 0.70098759 0.92414119 -1.0177969 -828.20987 0 92500 -828.20987 -828.20987 0.10803278 0.083874103 0.15289849 0.087325735 -828.20987 0 92600 -828.20987 -828.20987 0.00020511124 0.00056996212 0.0085573165 -0.0085119449 -828.20987 0 92625 -828.20987 -828.20987 0.00054909562 0.0010305631 0.00099095376 -0.00037422998 -828.20987 0 Loop time of 0.996043 on 1 procs for 560 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 = -828.199225004 -828.209867085 -828.209867085 Force two-norm initial, final = 3.99105 2.51867e-06 Force max component initial, final = 3.45214 1.20939e-06 Final line search alpha, max atom move = 1 1.20939e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71599 | 0.71599 | 0.71599 | 0.0 | 71.88 Neigh | 0.15529 | 0.15529 | 0.15529 | 0.0 | 15.59 Comm | 0.037401 | 0.037401 | 0.037401 | 0.0 | 3.76 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.06 Other | | 0.08666 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92625 -828.01747 -828.01747 851.16267 -564.91189 864.69789 2253.702 -828.01747 0 92700 -828.0236 -828.0236 -42.351177 -28.979063 -90.523819 -7.5506495 -828.0236 0 92800 -828.0237 -828.0237 -8.195656 28.576005 3.5481264 -56.7111 -828.0237 0 92900 -828.02371 -828.02371 -0.36822368 0.42193217 -0.99286758 -0.53373564 -828.02371 0 93000 -828.02371 -828.02371 -0.026249032 0.11495009 0.011336235 -0.20503342 -828.02371 0 93100 -828.02371 -828.02371 -0.001312118 -0.0011758785 -0.0015643763 -0.0011960993 -828.02371 0 93109 -828.02371 -828.02371 -0.0019852275 -0.0021726176 -0.002317006 -0.0014660589 -828.02371 0 Loop time of 0.903038 on 1 procs for 484 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 = -828.017469972 -828.023707583 -828.023707583 Force two-norm initial, final = 3.01183 4.52756e-06 Force max component initial, final = 2.64455 2.71918e-06 Final line search alpha, max atom move = 1 2.71918e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64356 | 0.64356 | 0.64356 | 0.0 | 71.27 Neigh | 0.15298 | 0.15298 | 0.15298 | 0.0 | 16.94 Comm | 0.033249 | 0.033249 | 0.033249 | 0.0 | 3.68 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.07261 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 143 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93109 -827.90313 -827.90313 560.2694 -353.80692 573.70316 1460.912 -827.90313 0 93200 -827.90569 -827.90569 -9.7795604 -5.7870139 -13.385072 -10.166596 -827.90569 0 93300 -827.90571 -827.90571 0.2452873 -0.029701686 0.51371981 0.25184378 -827.90571 0 93400 -827.90571 -827.90571 0.14817717 -0.75111167 0.14813267 1.0475105 -827.90571 0 93500 -827.90571 -827.90571 0.046933114 0.084445796 -0.057421524 0.11377507 -827.90571 0 93600 -827.90571 -827.90571 0.079501998 0.33181676 0.29279515 -0.38610591 -827.90571 0 93700 -827.90571 -827.90571 0.021897887 -0.038652123 0.051501052 0.052844731 -827.90571 0 93800 -827.90571 -827.90571 0.0084811229 0.017294413 -0.0047601863 0.012909142 -827.90571 0 93900 -827.90571 -827.90571 -0.0001655363 0.00039053065 -0.0011343164 0.00024717687 -827.90571 0 94000 -827.90571 -827.90571 2.9435006e-06 3.666039e-06 2.3551519e-06 2.809311e-06 -827.90571 0 94060 -827.90571 -827.90571 -3.1768171e-08 -8.6167554e-08 8.7186635e-08 -9.6323594e-08 -827.90571 0 Loop time of 1.59305 on 1 procs for 951 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 = -827.903130966 -827.905707475 -827.905707475 Force two-norm initial, final = 1.95189 2.05792e-10 Force max component initial, final = 1.71454 1.13045e-10 Final line search alpha, max atom move = 1 1.13045e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2378 | 1.2378 | 1.2378 | 0.0 | 77.70 Neigh | 0.14069 | 0.14069 | 0.14069 | 0.0 | 8.83 Comm | 0.058267 | 0.058267 | 0.058267 | 0.0 | 3.66 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.06 Other | | 0.1551 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 129 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 : 94060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94060 -827.85989 -827.85989 194.57251 -157.00322 195.28626 545.43449 -827.85989 0 94100 -827.86026 -827.86026 -19.605572 -82.911749 -18.943152 43.038184 -827.86026 0 94200 -827.86027 -827.86027 1.0096531 0.58231065 -12.325491 14.77214 -827.86027 0 94300 -827.86027 -827.86027 0.010760814 0.075570259 -0.037299119 -0.0059886975 -827.86027 0 94400 -827.86027 -827.86027 -0.037006582 0.015592816 0.19740005 -0.32401262 -827.86027 0 94500 -827.86027 -827.86027 0.00034123923 -0.00013797521 0.0037209313 -0.0025592384 -827.86027 0 94600 -827.86027 -827.86027 1.3021354e-05 6.3658886e-06 2.4466916e-05 8.2312569e-06 -827.86027 0 94700 -827.86027 -827.86027 -1.9330354e-08 -7.5990966e-09 -1.2401556e-08 -3.7990408e-08 -827.86027 0 94714 -827.86027 -827.86027 -1.7844025e-08 -6.8487135e-09 -1.2407003e-08 -3.4276359e-08 -827.86027 0 Loop time of 1.59274 on 1 procs for 654 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 = -827.859889087 -827.860272087 -827.860272087 Force two-norm initial, final = 0.730011 5.42165e-11 Force max component initial, final = 0.640196 4.02311e-11 Final line search alpha, max atom move = 1 4.02311e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2446 | 1.2446 | 1.2446 | 0.0 | 78.14 Neigh | 0.1443 | 0.1443 | 0.1443 | 0.0 | 9.06 Comm | 0.076458 | 0.076458 | 0.076458 | 0.0 | 4.80 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.05 Other | | 0.1265 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 94714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94714 -827.88843 -827.88843 -131.0145 56.625815 -120.53477 -329.13454 -827.88843 0 94800 -827.88856 -827.88856 -17.93029 -52.232877 -11.767683 10.209689 -827.88856 0 94900 -827.88856 -827.88856 -0.010649212 -0.47665695 0.14661545 0.29809387 -827.88856 0 95000 -827.88856 -827.88856 0.17499821 -0.013490541 0.26103594 0.27744925 -827.88856 0 95100 -827.88856 -827.88856 0.0027252007 -0.00025032567 -0.010683257 0.019109185 -827.88856 0 95200 -827.88856 -827.88856 3.9713068e-06 3.3899634e-05 2.262335e-05 -4.4609063e-05 -827.88856 0 95300 -827.88856 -827.88856 9.3419591e-07 -5.4376968e-07 -1.6518816e-06 4.998239e-06 -827.88856 0 95400 -827.88856 -827.88856 -2.3814776e-08 -3.5130868e-08 -7.9681391e-10 -3.5516644e-08 -827.88856 0 95500 -827.88856 -827.88856 -2.961465e-10 -1.6216403e-08 -9.2041766e-09 2.453214e-08 -827.88856 0 Loop time of 1.62947 on 1 procs for 786 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 = -827.888428973 -827.888560725 -827.888560725 Force two-norm initial, final = 0.430835 6.88242e-11 Force max component initial, final = 0.386331 2.87954e-11 Final line search alpha, max atom move = 1 2.87954e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3372 | 1.3372 | 1.3372 | 0.0 | 82.06 Neigh | 0.071238 | 0.071238 | 0.071238 | 0.0 | 4.37 Comm | 0.055037 | 0.055037 | 0.055037 | 0.0 | 3.38 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.05 Other | | 0.165 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95500 -827.9881 -827.9881 -444.79045 282.95867 -429.97986 -1187.3502 -827.9881 0 95600 -827.98986 -827.98986 0.70164134 -7.036869 14.745592 -5.6037991 -827.98986 0 95700 -827.98987 -827.98987 -3.4146616 -8.7664837 1.1583586 -2.6358596 -827.98987 0 95800 -827.98987 -827.98987 0.0089658047 0.058926717 0.021291266 -0.053320569 -827.98987 0 95900 -827.98987 -827.98987 -0.33644051 -0.48261636 -0.20714775 -0.31955743 -827.98987 0 96000 -827.98987 -827.98987 -0.11825115 -0.16244073 -0.056399922 -0.1359128 -827.98987 0 96040 -827.98987 -827.98987 0.0079243486 -0.040727364 0.063759209 0.0007412012 -827.98987 0 Loop time of 1.20447 on 1 procs for 540 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 = -827.988104504 -827.989869299 -827.989869299 Force two-norm initial, final = 1.57041 9.23859e-05 Force max component initial, final = 1.39365 7.48317e-05 Final line search alpha, max atom move = 1 7.48317e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93367 | 0.93367 | 0.93367 | 0.0 | 77.52 Neigh | 0.13019 | 0.13019 | 0.13019 | 0.0 | 10.81 Comm | 0.048694 | 0.048694 | 0.048694 | 0.0 | 4.04 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.05 Other | | 0.09121 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 120 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96040 -828.1558 -828.1558 -722.23589 519.957 -733.10336 -1953.5613 -828.1558 0 96100 -828.1606 -828.1606 -16.656529 -21.631693 -23.686209 -4.6516862 -828.1606 0 96200 -828.16075 -828.16075 -1.4673794 -1.8680053 -3.9839797 1.4498469 -828.16075 0 96300 -828.16075 -828.16075 -0.43574646 -1.2106209 0.72596525 -0.82258376 -828.16075 0 96400 -828.16075 -828.16075 -0.14991827 -0.23745305 -0.041862456 -0.17043931 -828.16075 0 96500 -828.16075 -828.16075 0.0024734763 0.0021326498 0.0019658726 0.0033219065 -828.16075 0 96600 -828.16075 -828.16075 0.00063501041 0.00043660039 -0.00033462017 0.001803051 -828.16075 0 96700 -828.16075 -828.16075 9.1151806e-08 1.6506243e-06 -4.9967919e-06 3.619623e-06 -828.16075 0 96800 -828.16075 -828.16075 -7.1707223e-09 1.2258283e-08 -1.0438296e-07 7.0612507e-08 -828.16075 0 96825 -828.16075 -828.16075 -2.7267922e-08 -1.4383542e-08 -2.5882523e-08 -4.15377e-08 -828.16075 0 Loop time of 1.95022 on 1 procs for 785 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 = -828.155799997 -828.160749969 -828.160749969 Force two-norm initial, final = 2.61001 7.29149e-11 Force max component initial, final = 2.29279 4.87518e-11 Final line search alpha, max atom move = 1 4.87518e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 74.84 Neigh | 0.24499 | 0.24499 | 0.24499 | 0.0 | 12.56 Comm | 0.076077 | 0.076077 | 0.076077 | 0.0 | 3.90 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.04 Other | | 0.1685 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96825 -828.38392 -828.38392 -967.1824 711.74062 -1021.0577 -2592.2301 -828.38392 0 96900 -828.39281 -828.39281 -41.486189 48.13596 -128.87558 -43.718942 -828.39281 0 97000 -828.39293 -828.39293 -2.0914263 -0.45714577 -4.8570444 -0.96008872 -828.39293 0 97100 -828.39293 -828.39293 -1.577449 -2.1398089 -1.4813823 -1.1111559 -828.39293 0 97200 -828.39293 -828.39293 0.0031265245 0.0015542267 0.22331842 -0.21549307 -828.39293 0 97300 -828.39293 -828.39293 -0.082749611 -0.14999801 0.0074697698 -0.10572059 -828.39293 0 97400 -828.39293 -828.39293 -0.010970579 -0.011842425 -0.0050918836 -0.01597743 -828.39293 0 97500 -828.39293 -828.39293 -0.00028095544 0.00028082267 0.00086339049 -0.0019870795 -828.39293 0 97600 -828.39293 -828.39293 -1.042849e-07 -5.9424932e-07 4.0588336e-07 -1.2448876e-07 -828.39293 0 97698 -828.39293 -828.39293 -3.34091e-08 -1.3603272e-07 -6.309991e-08 9.8905335e-08 -828.39293 0 Loop time of 1.60436 on 1 procs for 873 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 = -828.383920905 -828.392927809 -828.392927809 Force two-norm initial, final = 3.49085 2.11735e-10 Force max component initial, final = 3.04193 1.59589e-10 Final line search alpha, max atom move = 1 1.59589e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2545 | 1.2545 | 1.2545 | 0.0 | 78.19 Neigh | 0.15313 | 0.15313 | 0.15313 | 0.0 | 9.54 Comm | 0.053144 | 0.053144 | 0.053144 | 0.0 | 3.31 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.05 Other | | 0.1425 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97698 -828.65701 -828.65701 -1138.0893 941.53727 -1307.1501 -3048.6549 -828.65701 0 97700 -828.65788 -828.65788 -447.12437 -773.83011 -506.47496 -61.068044 -828.65788 0 97800 -828.66962 -828.66962 -36.20335 -54.443641 -72.931854 18.765445 -828.66962 0 97900 -828.66974 -828.66974 0.1725137 0.023134757 -0.78845891 1.2828652 -828.66974 0 98000 -828.66974 -828.66974 0.77515427 1.0447743 0.68067902 0.60000953 -828.66974 0 98100 -828.66974 -828.66974 -3.0736517 -2.7863609 -1.9084026 -4.5261917 -828.66974 0 98200 -828.66974 -828.66974 -0.015653599 -0.02599016 0.014802872 -0.035773511 -828.66974 0 98300 -828.66974 -828.66974 -0.0014133426 -0.0045400386 -0.0009141352 0.0012141458 -828.66974 0 98400 -828.66974 -828.66974 0.00021541062 0.00024461642 0.00021823145 0.00018338399 -828.66974 0 98500 -828.66974 -828.66974 -3.5861283e-10 -1.1735343e-07 -9.0572316e-08 2.0684991e-07 -828.66974 0 98600 -828.66974 -828.66974 -4.6621743e-08 1.1047323e-08 -5.6008638e-08 -9.4903913e-08 -828.66974 0 98659 -828.66974 -828.66974 1.7565068e-08 3.2523368e-08 4.4721644e-09 1.5699672e-08 -828.66974 0 Loop time of 1.55462 on 1 procs for 961 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 = -828.65701054 -828.669742868 -828.669742868 Force two-norm initial, final = 4.18163 4.50777e-11 Force max component initial, final = 3.57685 3.81452e-11 Final line search alpha, max atom move = 1 3.81452e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2266 | 1.2266 | 1.2266 | 0.0 | 78.90 Neigh | 0.12714 | 0.12714 | 0.12714 | 0.0 | 8.18 Comm | 0.05627 | 0.05627 | 0.05627 | 0.0 | 3.62 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.06 Other | | 0.1434 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 130 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98659 -828.94859 -828.94859 -1242.9257 1150.0168 -1575.4122 -3303.3818 -828.94859 0 98700 -828.96221 -828.96221 119.36954 287.29031 100.21862 -29.400317 -828.96221 0 98800 -828.96307 -828.96307 -3.673256 -7.3096158 1.5060999 -5.2162521 -828.96307 0 98900 -828.9631 -828.9631 -3.5190906 -3.4211135 -4.800465 -2.3356932 -828.9631 0 99000 -828.9631 -828.9631 -0.11167143 -0.3083743 -0.88960418 0.86296419 -828.9631 0 99100 -828.9631 -828.9631 -0.54788167 -0.59779859 -0.58339059 -0.46245584 -828.9631 0 99200 -828.9631 -828.9631 0.25889363 0.17983944 0.50561189 0.091229564 -828.9631 0 99300 -828.9631 -828.9631 -0.28151228 -0.50585178 0.16048855 -0.4991736 -828.9631 0 99400 -828.9631 -828.9631 -0.0014343368 -0.055330898 0.016881241 0.034146646 -828.9631 0 Loop time of 2.12856 on 1 procs for 741 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 = -828.948594315 -828.963101957 -828.963101957 Force two-norm initial, final = 4.63677 0.000108118 Force max component initial, final = 3.87485 6.48766e-05 Final line search alpha, max atom move = 1 6.48766e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4857 | 1.4857 | 1.4857 | 0.0 | 69.80 Neigh | 0.36356 | 0.36356 | 0.36356 | 0.0 | 17.08 Comm | 0.087846 | 0.087846 | 0.087846 | 0.0 | 4.13 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.04 Other | | 0.1905 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 196 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99400 -829.21434 -829.21434 -1068.323 1436.4664 -1788.5222 -2852.9132 -829.21434 0 99500 -829.22584 -829.22584 -39.486033 -34.496232 -146.86587 62.904003 -829.22584 0 99600 -829.22597 -829.22597 25.703375 3.3196348 58.336997 15.453494 -829.22597 0 99700 -829.22598 -829.22598 2.2898241 3.7589038 1.6658643 1.4447044 -829.22598 0 99800 -829.22598 -829.22598 0.47854809 0.93292457 0.79129155 -0.28857185 -829.22598 0 99900 -829.22598 -829.22598 0.026075079 0.037390809 -0.090211864 0.13104629 -829.22598 0 99928 -829.22598 -829.22598 -0.16827315 -0.0062675884 -0.21027951 -0.28827236 -829.22598 0 Loop time of 2.19881 on 1 procs for 528 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 = -829.214340931 -829.225982765 -829.225982765 Force two-norm initial, final = 4.40893 0.000420362 Force max component initial, final = 3.34565 0.000338081 Final line search alpha, max atom move = 1 0.000338081 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4502 | 1.4502 | 1.4502 | 0.0 | 65.95 Neigh | 0.48966 | 0.48966 | 0.48966 | 0.0 | 22.27 Comm | 0.067723 | 0.067723 | 0.067723 | 0.0 | 3.08 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.03 Other | | 0.1905 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 202 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99928 -829.38676 -829.38676 -672.56409 1708.0216 -1907.5606 -1818.1533 -829.38676 0 100000 -829.39173 -829.39173 -10.691666 -12.935776 -3.6389067 -15.500315 -829.39173 0 100100 -829.39183 -829.39183 -4.6935731 16.114977 -20.501325 -9.6943709 -829.39183 0 100200 -829.39183 -829.39183 -0.41786732 0.30698639 0.37249422 -1.9330826 -829.39183 0 100300 -829.39183 -829.39183 -0.051385415 -0.35810477 0.55976125 -0.35581273 -829.39183 0 100400 -829.39183 -829.39183 0.00016148259 0.00042032343 -0.0044075149 0.0044716392 -829.39183 0 100500 -829.39183 -829.39183 0.00097043636 0.0018925692 -6.7231515e-05 0.0010859714 -829.39183 0 100600 -829.39183 -829.39183 -0.00015630528 -0.00021913469 8.162776e-05 -0.0003314089 -829.39183 0 Loop time of 1.65253 on 1 procs for 672 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 = -829.386758281 -829.391833036 -829.391833036 Force two-norm initial, final = 3.73793 4.85016e-07 Force max component initial, final = 2.23658 3.88587e-07 Final line search alpha, max atom move = 1 3.88587e-07 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 72.95 Neigh | 0.24176 | 0.24176 | 0.24176 | 0.0 | 14.63 Comm | 0.047802 | 0.047802 | 0.047802 | 0.0 | 2.89 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.05 Other | | 0.1565 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 134 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 : 100600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100600 -829.38605 -829.38605 28.102955 1917.4329 -1885.3789 52.254859 -829.38605 0 100700 -829.38663 -829.38663 0.28583031 0.7865005 0.014456288 0.056534142 -829.38663 0 100800 -829.38663 -829.38663 0.058777581 0.10614261 -0.040689088 0.11087922 -829.38663 0 100900 -829.38663 -829.38663 0.0025481636 0.0031064815 -0.00028031999 0.0048183293 -829.38663 0 100912 -829.38663 -829.38663 0.010210829 -0.0016729786 0.028597902 0.0037075633 -829.38663 0 Loop time of 0.666633 on 1 procs for 312 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 = -829.386051687 -829.386634548 -829.386634548 Force two-norm initial, final = 3.15317 3.4234e-05 Force max component initial, final = 2.24788 3.35352e-05 Final line search alpha, max atom move = 1 3.35352e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55762 | 0.55762 | 0.55762 | 0.0 | 83.65 Neigh | 0.021591 | 0.021591 | 0.021591 | 0.0 | 3.24 Comm | 0.033796 | 0.033796 | 0.033796 | 0.0 | 5.07 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.06 Other | | 0.05317 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 100912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100912 -829.15003 -829.15003 993.81998 2007.1326 -1684.3444 2658.6717 -829.15003 0 101000 -829.15938 -829.15938 -15.684777 29.033936 -51.134761 -24.953507 -829.15938 0 101100 -829.15947 -829.15947 10.351551 9.2907477 1.5911455 20.17276 -829.15947 0 101200 -829.15947 -829.15947 0.97303195 -0.067139631 0.4639946 2.5222409 -829.15947 0 101300 -829.15947 -829.15947 0.10304346 0.051999396 0.0017044202 0.25542655 -829.15947 0 101400 -829.15947 -829.15947 2.5634098e-05 0.003471573 -0.0011967357 -0.002197935 -829.15947 0 101500 -829.15947 -829.15947 -0.00064077887 -0.00091786165 -0.00075957229 -0.00024490268 -829.15947 0 101600 -829.15947 -829.15947 8.1316309e-06 3.5660949e-07 -1.9144669e-06 2.595275e-05 -829.15947 0 101700 -829.15947 -829.15947 -3.7466782e-08 -1.076234e-07 2.6543739e-07 -2.7021433e-07 -829.15947 0 101731 -829.15947 -829.15947 1.3007725e-08 1.9966599e-08 1.5017282e-07 -1.3111624e-07 -829.15947 0 Loop time of 1.6919 on 1 procs for 819 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 = -829.150028041 -829.159471145 -829.159471145 Force two-norm initial, final = 4.47724 2.45612e-10 Force max component initial, final = 3.11687 1.76127e-10 Final line search alpha, max atom move = 1 1.76127e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3168 | 1.3168 | 1.3168 | 0.0 | 77.83 Neigh | 0.14302 | 0.14302 | 0.14302 | 0.0 | 8.45 Comm | 0.054686 | 0.054686 | 0.054686 | 0.0 | 3.23 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.06 Other | | 0.1762 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 124 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 : 101731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101731 -828.6774 -828.6774 2008.3978 1866.5815 -1351.662 5510.2739 -828.6774 0 101800 -828.71282 -828.71282 -50.322842 141.97766 -60.715172 -232.23102 -828.71282 0 101900 -828.71391 -828.71391 14.731832 -5.3524821 30.956836 18.591141 -828.71391 0 102000 -828.71392 -828.71392 -10.895087 -14.163884 -13.186567 -5.3348096 -828.71392 0 102100 -828.71392 -828.71392 -0.069518048 -0.73427803 0.4165474 0.10917649 -828.71392 0 102200 -828.71392 -828.71392 0.033030021 -0.40939129 0.32830075 0.18018061 -828.71392 0 102275 -828.71392 -828.71392 -0.064886183 -0.13126653 -0.034657019 -0.028734996 -828.71392 0 Loop time of 1.14848 on 1 procs for 544 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 = -828.677399576 -828.713921857 -828.713921857 Force two-norm initial, final = 7.26967 0.000208631 Force max component initial, final = 6.46102 0.000153957 Final line search alpha, max atom move = 1 0.000153957 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79955 | 0.79955 | 0.79955 | 0.0 | 69.62 Neigh | 0.20469 | 0.20469 | 0.20469 | 0.0 | 17.82 Comm | 0.045226 | 0.045226 | 0.045226 | 0.0 | 3.94 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.06 Other | | 0.09823 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 176 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 : 102275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102275 -828.03851 -828.03851 2824.304 1525.999 -963.83035 7910.7434 -828.03851 0 102300 -828.10247 -828.10247 90.180667 181.62574 -97.91795 186.83421 -828.10247 0 102400 -828.10853 -828.10853 -5.4263463 -3.3500323 -11.575333 -1.3536741 -828.10853 0 102500 -828.10885 -828.10885 13.373767 -3.6388501 8.9563063 34.803845 -828.10885 0 102600 -828.10886 -828.10886 0.43242267 -0.27105635 4.5192991 -2.9509748 -828.10886 0 102700 -828.10886 -828.10886 0.83872999 1.0827211 0.38057677 1.0528921 -828.10886 0 102800 -828.10886 -828.10886 0.21669004 0.36982786 -0.0068668727 0.28710914 -828.10886 0 102900 -828.10886 -828.10886 0.16476674 0.0019950143 0.3939149 0.098390298 -828.10886 0 103000 -828.10886 -828.10886 0.11955644 1.2440735 -0.53154426 -0.35385996 -828.10886 0 103100 -828.10886 -828.10886 -0.021751153 -0.0052993545 -0.029403653 -0.030550451 -828.10886 0 103200 -828.10886 -828.10886 -0.019463574 0.026971393 -0.035792708 -0.049569408 -828.10886 0 103300 -828.10886 -828.10886 -0.0058247646 -0.0069139111 -0.00012240761 -0.010437975 -828.10886 0 103400 -828.10886 -828.10886 6.8823364e-05 -0.00026669746 7.3239065e-05 0.00039992849 -828.10886 0 103500 -828.10886 -828.10886 4.5338927e-07 -3.3691772e-07 -1.7707726e-06 3.4678581e-06 -828.10886 0 103600 -828.10886 -828.10886 -4.4319075e-08 -3.3736985e-08 -7.8169837e-08 -2.1050405e-08 -828.10886 0 103602 -828.10886 -828.10886 1.370366e-08 2.4903815e-08 2.3329795e-08 -7.1226316e-09 -828.10886 0 Loop time of 3.21897 on 1 procs for 1327 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 = -828.03850533 -828.10886215 -828.10886215 Force two-norm initial, final = 9.91185 4.40886e-11 Force max component initial, final = 9.27887 2.9226e-11 Final line search alpha, max atom move = 1 2.9226e-11 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.515 | 2.515 | 2.515 | 0.0 | 78.13 Neigh | 0.25222 | 0.25222 | 0.25222 | 0.0 | 7.84 Comm | 0.11284 | 0.11284 | 0.11284 | 0.0 | 3.51 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.01 Modify | 0.0015328 | 0.0015328 | 0.0015328 | 0.0 | 0.05 Other | | 0.3371 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 224 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103602 -827.33014 -827.33014 3310.203 1070.3213 -591.65209 9451.9398 -827.33014 0 103700 -827.42418 -827.42418 559.31485 483.874 554.48845 639.58211 -827.42418 0 103800 -827.42459 -827.42459 -35.054656 14.476476 -65.490297 -54.150147 -827.42459 0 103900 -827.42462 -827.42462 -4.7168185 -1.8601502 -4.6759767 -7.6143285 -827.42462 0 104000 -827.42462 -827.42462 -0.97795814 -0.43268438 -2.4058138 -0.095376275 -827.42462 0 104100 -827.42462 -827.42462 -0.20589506 0.08917781 -1.1093445 0.40248147 -827.42462 0 104200 -827.42462 -827.42462 -0.0094501631 -0.0092861573 -0.017789749 -0.0012745828 -827.42462 0 104300 -827.42462 -827.42462 -0.00079487445 0.0016905508 -0.0014065649 -0.0026686093 -827.42462 0 104400 -827.42462 -827.42462 -4.8909547e-08 -2.7545182e-08 -1.0134849e-07 -1.783497e-08 -827.42462 0 104448 -827.42462 -827.42462 2.6051463e-08 1.0533339e-08 1.5486853e-08 5.2134198e-08 -827.42462 0 Loop time of 2.20892 on 1 procs for 846 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 = -827.330144818 -827.424624303 -827.424624303 Force two-norm initial, final = 11.6446 1.48887e-10 Force max component initial, final = 11.092 6.11737e-11 Final line search alpha, max atom move = 1 6.11737e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5877 | 1.5877 | 1.5877 | 0.0 | 71.87 Neigh | 0.31499 | 0.31499 | 0.31499 | 0.0 | 14.26 Comm | 0.077014 | 0.077014 | 0.077014 | 0.0 | 3.49 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.05 Other | | 0.2279 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 240 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104448 -826.62901 -826.62901 3406.4451 636.17819 -359.7463 9942.9033 -826.62901 0 104500 -826.72756 -826.72756 169.96025 95.201382 -28.261104 442.94047 -826.72756 0 104600 -826.73042 -826.73042 -1.3330988 -28.944893 182.14878 -157.20318 -826.73042 0 104700 -826.73048 -826.73048 7.5935506 1.4252643 3.0746482 18.280739 -826.73048 0 104800 -826.73048 -826.73048 0.84370186 0.48269934 -0.045509178 2.0939154 -826.73048 0 104900 -826.73049 -826.73049 -0.3537811 -0.2880401 -0.45119418 -0.32210903 -826.73049 0 105000 -826.73049 -826.73049 -0.020610556 0.0074035678 -0.10085955 0.031624315 -826.73049 0 105100 -826.73049 -826.73049 -0.035430653 -0.063888938 -0.06254672 0.020143697 -826.73049 0 105200 -826.73049 -826.73049 0.12894905 0.15772926 0.1843685 0.044749402 -826.73049 0 105300 -826.73049 -826.73049 -0.00033150458 -0.0080536844 -0.00015120135 0.007210372 -826.73049 0 105400 -826.73049 -826.73049 0.0009955908 0.0015274868 0.001753377 -0.00029409137 -826.73049 0 105500 -826.73049 -826.73049 -8.2403388e-06 -9.0827549e-06 -5.8855549e-06 -9.7527065e-06 -826.73049 0 105600 -826.73049 -826.73049 5.1123025e-08 2.1441071e-08 3.6512289e-08 9.5415714e-08 -826.73049 0 105616 -826.73049 -826.73049 7.0841175e-09 1.8801029e-08 -5.9063807e-09 8.3577041e-09 -826.73049 0 Loop time of 2.13373 on 1 procs for 1168 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 = -826.629005667 -826.730485694 -826.730485694 Force two-norm initial, final = 12.18 4.14841e-11 Force max component initial, final = 11.675 2.20929e-11 Final line search alpha, max atom move = 1 2.20929e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6473 | 1.6473 | 1.6473 | 0.0 | 77.20 Neigh | 0.22281 | 0.22281 | 0.22281 | 0.0 | 10.44 Comm | 0.071804 | 0.071804 | 0.071804 | 0.0 | 3.37 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.06 Other | | 0.1903 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 177 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 : 105616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105616 -825.97778 -825.97778 3219.7475 179.02392 -192.84891 9673.0675 -825.97778 0 105700 -826.07175 -826.07175 145.70858 143.99184 -68.04315 361.17703 -826.07175 0 105800 -826.0724 -826.0724 -51.446379 -42.363701 -41.795695 -70.179741 -826.0724 0 105900 -826.07244 -826.07244 -5.0286951 -3.8973123 -0.39620257 -10.79257 -826.07244 0 106000 -826.07244 -826.07244 -0.57397763 -0.21670612 -1.0981341 -0.40709268 -826.07244 0 106100 -826.07244 -826.07244 -0.16537465 0.92822894 -0.40952422 -1.0148287 -826.07244 0 106200 -826.07244 -826.07244 -0.0012751459 -0.017963201 0.038002585 -0.023864822 -826.07244 0 106300 -826.07244 -826.07244 0.31152434 0.068649867 0.45113913 0.41478403 -826.07244 0 106400 -826.07244 -826.07244 -0.00033913614 0.0028979888 -0.00033251939 -0.0035828778 -826.07244 0 106500 -826.07244 -826.07244 -9.9843659e-05 -0.00012496112 -6.0176119e-05 -0.00011439374 -826.07244 0 106600 -826.07244 -826.07244 -6.6429867e-08 5.1719157e-07 7.6586712e-08 -7.9306789e-07 -826.07244 0 106700 -826.07244 -826.07244 -1.5816743e-08 3.0560597e-08 -2.9444462e-08 -4.8566363e-08 -826.07244 0 106716 -826.07244 -826.07244 -7.0710154e-09 -1.1672984e-08 4.2341208e-09 -1.3774183e-08 -826.07244 0 Loop time of 2.4175 on 1 procs for 1100 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 = -825.97777807 -826.072441765 -826.072441765 Force two-norm initial, final = 11.8198 3.21574e-11 Force max component initial, final = 11.3654 1.6183e-11 Final line search alpha, max atom move = 1 1.6183e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8422 | 1.8422 | 1.8422 | 0.0 | 76.20 Neigh | 0.26815 | 0.26815 | 0.26815 | 0.0 | 11.09 Comm | 0.096759 | 0.096759 | 0.096759 | 0.0 | 4.00 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.05 Other | | 0.209 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 189 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106716 -825.394 -825.394 2979.5375 -20.737585 -82.176091 9041.5263 -825.394 0 106800 -825.47436 -825.47436 -115.80633 -41.2866 -146.02034 -160.11205 -825.47436 0 106900 -825.47547 -825.47547 -16.725765 -6.7982881 -29.173027 -14.205982 -825.47547 0 107000 -825.47549 -825.47549 -4.6019902 -5.1568294 1.6052484 -10.25439 -825.47549 0 107100 -825.47549 -825.47549 -2.7276088 -5.0120894 -0.65737952 -2.5133576 -825.47549 0 107200 -825.47549 -825.47549 0.020230388 -0.065720198 0.024805576 0.10160579 -825.47549 0 107300 -825.47549 -825.47549 0.0028004392 -0.0078914174 0.0034622084 0.012830526 -825.47549 0 107381 -825.47549 -825.47549 -0.0014660326 -0.0031602614 -0.00184632 0.00060848366 -825.47549 0 Loop time of 1.35823 on 1 procs for 665 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 = -825.393995559 -825.47549001 -825.47549001 Force two-norm initial, final = 11.0349 7.97636e-06 Force max component initial, final = 10.6299 3.71805e-06 Final line search alpha, max atom move = 1 3.71805e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99684 | 0.99684 | 0.99684 | 0.0 | 73.39 Neigh | 0.18743 | 0.18743 | 0.18743 | 0.0 | 13.80 Comm | 0.049042 | 0.049042 | 0.049042 | 0.0 | 3.61 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.06 Other | | 0.1239 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 153 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107381 -824.88481 -824.88481 2642.8422 -190.52998 -22.461454 8141.518 -824.88481 0 107400 -824.94239 -824.94239 -344.41318 1219.5468 -669.25912 -1583.5272 -824.94239 0 107500 -824.95045 -824.95045 -54.925454 -118.97716 60.265627 -106.06483 -824.95045 0 107600 -824.95058 -824.95058 15.339696 69.342506 9.4345423 -32.75796 -824.95058 0 107700 -824.95059 -824.95059 -1.3342479 -1.6116034 -0.73573438 -1.6554061 -824.95059 0 107800 -824.95059 -824.95059 -0.85859608 0.026548449 -1.3991761 -1.2031606 -824.95059 0 107900 -824.95059 -824.95059 0.52585817 2.605389 -0.2701007 -0.75771379 -824.95059 0 108000 -824.95059 -824.95059 -0.025621439 -0.04470186 0.058518077 -0.090680535 -824.95059 0 108001 -824.95059 -824.95059 0.014072347 0.092709443 -0.12921982 0.07872742 -824.95059 0 Loop time of 1.39975 on 1 procs for 620 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 = -824.884808508 -824.950592644 -824.950592644 Force two-norm initial, final = 9.93091 0.000264266 Force max component initial, final = 9.57759 0.000152088 Final line search alpha, max atom move = 1 0.000152088 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93467 | 0.93467 | 0.93467 | 0.0 | 66.77 Neigh | 0.2975 | 0.2975 | 0.2975 | 0.0 | 21.25 Comm | 0.054501 | 0.054501 | 0.054501 | 0.0 | 3.89 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.112 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 253 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108001 -824.45052 -824.45052 2266.4878 -285.79793 4.634462 7080.6268 -824.45052 0 108100 -824.50014 -824.50014 -24.712918 -245.3963 86.377084 84.880459 -824.50014 0 108200 -824.5005 -824.5005 -47.239509 -75.824395 -60.992189 -4.9019437 -824.5005 0 108300 -824.50052 -824.50052 -2.851469 4.6414677 0.11924982 -13.315125 -824.50052 0 108400 -824.50052 -824.50052 -7.1929863 -7.6034422 -15.403082 1.4275648 -824.50052 0 108500 -824.50052 -824.50052 0.47010196 0.58498923 0.34805114 0.4772655 -824.50052 0 108600 -824.50052 -824.50052 -0.0088661966 -0.013411111 -0.010245759 -0.0029417189 -824.50052 0 108700 -824.50052 -824.50052 7.5116183e-05 7.4306541e-05 0.00071327032 -0.00056222831 -824.50052 0 108800 -824.50052 -824.50052 -2.1090046e-08 2.1400159e-08 -1.0550837e-08 -7.411946e-08 -824.50052 0 108808 -824.50052 -824.50052 -1.2056312e-09 1.555093e-09 -3.767518e-08 3.2503193e-08 -824.50052 0 Loop time of 1.91712 on 1 procs for 807 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 = -824.450520331 -824.500522691 -824.500522691 Force two-norm initial, final = 8.63839 6.19736e-11 Force max component initial, final = 8.33423 4.43651e-11 Final line search alpha, max atom move = 1 4.43651e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3885 | 1.3885 | 1.3885 | 0.0 | 72.43 Neigh | 0.28427 | 0.28427 | 0.28427 | 0.0 | 14.83 Comm | 0.062757 | 0.062757 | 0.062757 | 0.0 | 3.27 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.07 Other | | 0.1801 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 230 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108808 -824.08683 -824.08683 1878.5079 -350.9013 9.122105 5977.303 -824.08683 0 108900 -824.12255 -824.12255 -149.99403 -207.10508 -147.85085 -95.026175 -824.12255 0 109000 -824.12292 -824.12292 1.5102267 5.0780086 6.4759603 -7.0232889 -824.12292 0 109100 -824.12293 -824.12293 -2.6950083 -1.1710207 -0.3902381 -6.523766 -824.12293 0 109200 -824.12293 -824.12293 -0.73757021 0.861076 -5.2326652 2.1588785 -824.12293 0 109300 -824.12293 -824.12293 0.028036501 1.1856937 -0.34000888 -0.76157532 -824.12293 0 109400 -824.12293 -824.12293 -0.76257829 -0.68120362 -0.57744397 -1.0290873 -824.12293 0 109500 -824.12293 -824.12293 0.0129968 -0.12845186 0.29628065 -0.12883838 -824.12293 0 109600 -824.12293 -824.12293 -0.096913625 -0.25576426 0.027699135 -0.062675749 -824.12293 0 109700 -824.12293 -824.12293 -0.10999079 0.20506865 -0.22680158 -0.30823943 -824.12293 0 109800 -824.12293 -824.12293 -0.0087177265 0.0080139661 0.0087079198 -0.042875065 -824.12293 0 109900 -824.12293 -824.12293 0.0010165845 -0.0017168627 0.0044122307 0.00035438552 -824.12293 0 110000 -824.12293 -824.12293 8.3365864e-09 4.0569189e-08 -9.4698166e-09 -6.0896129e-09 -824.12293 0 110051 -824.12293 -824.12293 -2.8003513e-08 -4.2211073e-08 -7.2082177e-08 3.0282709e-08 -824.12293 0 Loop time of 3.03244 on 1 procs for 1243 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 = -824.086827591 -824.122933308 -824.122933308 Force two-norm initial, final = 7.29757 3.19021e-10 Force max component initial, final = 7.03907 8.49188e-11 Final line search alpha, max atom move = 1 8.49188e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.378 | 2.378 | 2.378 | 0.0 | 78.42 Neigh | 0.26283 | 0.26283 | 0.26283 | 0.0 | 8.67 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 3.77 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.01 Modify | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.05 Other | | 0.2753 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 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 : 110051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110051 -823.78984 -823.78984 1522.8564 -360.60026 23.392851 4905.7767 -823.78984 0 110100 -823.81357 -823.81357 -191.59364 -136.51208 -69.045476 -369.22337 -823.81357 0 110200 -823.81444 -823.81444 -5.7170953 14.534916 -39.207742 7.5215401 -823.81444 0 110300 -823.81447 -823.81447 5.9629489 28.163891 -15.62295 5.3479058 -823.81447 0 110400 -823.81447 -823.81447 -0.17755343 -0.50478692 0.66277488 -0.69064826 -823.81447 0 110500 -823.81447 -823.81447 0.054911086 -0.031331526 0.082781862 0.11328292 -823.81447 0 110600 -823.81447 -823.81447 -0.012831263 0.0033951718 -0.018734515 -0.023154446 -823.81447 0 110604 -823.81447 -823.81447 -0.016583618 -0.04331403 0.012701326 -0.01913815 -823.81447 0 Loop time of 1.24544 on 1 procs for 553 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 = -823.789841171 -823.814473432 -823.814473432 Force two-norm initial, final = 5.99372 5.79107e-05 Force max component initial, final = 5.77968 5.10501e-05 Final line search alpha, max atom move = 1 5.10501e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90551 | 0.90551 | 0.90551 | 0.0 | 72.71 Neigh | 0.19916 | 0.19916 | 0.19916 | 0.0 | 15.99 Comm | 0.042428 | 0.042428 | 0.042428 | 0.0 | 3.41 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.05 Other | | 0.09754 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 170 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 : 110604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110604 -823.55599 -823.55599 1196.8659 -313.47292 30.905896 3873.1647 -823.55599 0 110700 -823.57149 -823.57149 -45.268352 -118.07107 5.1899109 -22.923895 -823.57149 0 110800 -823.57155 -823.57155 -5.0551878 -3.0691392 -2.6550667 -9.4413575 -823.57155 0 110900 -823.57155 -823.57155 -0.3124057 -0.39538607 0.017911968 -0.559743 -823.57155 0 111000 -823.57155 -823.57155 0.7245199 1.629595 0.57674992 -0.032785266 -823.57155 0 111100 -823.57155 -823.57155 0.0092280661 0.021224277 -0.001585537 0.0080454582 -823.57155 0 111137 -823.57155 -823.57155 -0.0083950307 -0.0052673078 0.0026730442 -0.022590828 -823.57155 0 Loop time of 1.13199 on 1 procs for 533 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 = -823.555986328 -823.571550226 -823.571550226 Force two-norm initial, final = 4.73384 2.99804e-05 Force max component initial, final = 4.56476 2.66248e-05 Final line search alpha, max atom move = 1 2.66248e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83648 | 0.83648 | 0.83648 | 0.0 | 73.89 Neigh | 0.15132 | 0.15132 | 0.15132 | 0.0 | 13.37 Comm | 0.042376 | 0.042376 | 0.042376 | 0.0 | 3.74 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.06 Other | | 0.101 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111137 -823.38187 -823.38187 878.031 -259.54597 33.216735 2860.4222 -823.38187 0 111200 -823.3902 -823.3902 40.743214 115.32223 24.176879 -17.269464 -823.3902 0 111300 -823.3906 -823.3906 9.0244472 11.081684 8.1150182 7.8766395 -823.3906 0 111400 -823.3906 -823.3906 0.93245533 0.87967012 0.93842718 0.97926869 -823.3906 0 111500 -823.3906 -823.3906 0.52441856 0.59996421 0.57522691 0.39806456 -823.3906 0 111600 -823.3906 -823.3906 0.12362342 -0.13246792 0.37742977 0.12590841 -823.3906 0 111700 -823.3906 -823.3906 0.11211564 0.038282404 0.026056032 0.27200847 -823.3906 0 111800 -823.3906 -823.3906 0.1037503 0.013345643 0.13802557 0.15987968 -823.3906 0 111900 -823.3906 -823.3906 0.13221338 0.073754256 0.10832859 0.21455729 -823.3906 0 112000 -823.3906 -823.3906 -0.014881763 -0.0049053259 -0.031505792 -0.0082341726 -823.3906 0 112100 -823.3906 -823.3906 -3.7307306e-05 0.00029479322 0.00012339502 -0.00053011015 -823.3906 0 112113 -823.3906 -823.3906 0.00044195833 1.8216464e-05 0.00095571374 0.00035194479 -823.3906 0 Loop time of 1.80815 on 1 procs for 976 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 = -823.381872733 -823.390600292 -823.390600292 Force two-norm initial, final = 3.49974 1.38264e-06 Force max component initial, final = 3.37217 1.12692e-06 Final line search alpha, max atom move = 1 1.12692e-06 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4031 | 1.4031 | 1.4031 | 0.0 | 77.60 Neigh | 0.16993 | 0.16993 | 0.16993 | 0.0 | 9.40 Comm | 0.064214 | 0.064214 | 0.064214 | 0.0 | 3.55 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.06 Other | | 0.1696 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112113 -823.2652 -823.2652 563.64837 -183.69315 -19.167118 1893.8054 -823.2652 0 112200 -823.26906 -823.26906 -111.13581 -122.84789 -25.517607 -185.04194 -823.26906 0 112300 -823.26911 -823.26911 -0.52754987 -3.1654776 1.4576761 0.12515182 -823.26911 0 112400 -823.26911 -823.26911 -0.085878952 -1.0884992 0.11760578 0.71325658 -823.26911 0 112500 -823.26911 -823.26911 0.029240627 0.011534095 0.021706147 0.05448164 -823.26911 0 112600 -823.26911 -823.26911 0.049649252 0.1033112 0.050351021 -0.0047144651 -823.26911 0 112700 -823.26911 -823.26911 0.00029895233 0.00029454653 0.00021472373 0.00038758674 -823.26911 0 112800 -823.26911 -823.26911 0.00014871212 9.7124749e-05 0.0001409788 0.00020803281 -823.26911 0 112849 -823.26911 -823.26911 -1.3368068e-06 1.0089818e-05 8.2313784e-06 -2.2331617e-05 -823.26911 0 Loop time of 1.47941 on 1 procs for 736 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.265198663 -823.269107098 -823.269107098 Force two-norm initial, final = 2.31911 3.06219e-08 Force max component initial, final = 2.23311 2.63327e-08 Final line search alpha, max atom move = 1 2.63327e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 78.97 Neigh | 0.11422 | 0.11422 | 0.11422 | 0.0 | 7.72 Comm | 0.05019 | 0.05019 | 0.05019 | 0.0 | 3.39 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.06 Other | | 0.1457 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 112849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112849 -823.20435 -823.20435 285.37278 -114.1845 -3.2872196 973.59005 -823.20435 0 112900 -823.20537 -823.20537 -19.750295 19.284595 -34.401035 -44.134445 -823.20537 0 113000 -823.20542 -823.20542 3.0148491 -0.14535087 2.1843599 7.0055382 -823.20542 0 113100 -823.20542 -823.20542 0.29744889 -1.3188352 2.6769091 -0.46572724 -823.20542 0 113200 -823.20542 -823.20542 -0.25007054 -0.3337122 -0.12536913 -0.29113029 -823.20542 0 113300 -823.20542 -823.20542 -0.005678019 -0.026596145 0.0098408962 -0.00027880793 -823.20542 0 113400 -823.20542 -823.20542 -0.0013186963 0.0021714193 -0.0046740302 -0.0014534779 -823.20542 0 113500 -823.20542 -823.20542 -0.00013333946 -0.00018034945 -6.6830253e-05 -0.00015283869 -823.20542 0 113513 -823.20542 -823.20542 2.0375666e-05 4.6749838e-05 4.554873e-05 -3.1171571e-05 -823.20542 0 Loop time of 1.66715 on 1 procs for 664 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 = -823.204351169 -823.205422583 -823.205422583 Force two-norm initial, final = 1.19559 1.53113e-07 Force max component initial, final = 1.14819 5.51384e-08 Final line search alpha, max atom move = 1 5.51384e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2786 | 1.2786 | 1.2786 | 0.0 | 76.69 Neigh | 0.17271 | 0.17271 | 0.17271 | 0.0 | 10.36 Comm | 0.046994 | 0.046994 | 0.046994 | 0.0 | 2.82 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.05 Other | | 0.1679 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 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 : 113513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113513 -823.19828 -823.19828 57.649795 38.725079 2.9456641 131.27864 -823.19828 0 113600 -823.1983 -823.1983 -0.63331933 -0.7141601 -0.92476896 -0.26102894 -823.1983 0 113700 -823.1983 -823.1983 0.34719679 0.37562248 0.44606121 0.21990668 -823.1983 0 113735 -823.1983 -823.1983 -0.082662847 -0.31511542 0.18092544 -0.11379857 -823.1983 0 Loop time of 0.439447 on 1 procs for 222 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 = -823.198284733 -823.198301916 -823.198301916 Force two-norm initial, final = 0.165519 0.000451403 Force max component initial, final = 0.154834 0.000371659 Final line search alpha, max atom move = 1 0.000371659 Iterations, force evaluations = 222 444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34043 | 0.34043 | 0.34043 | 0.0 | 77.47 Neigh | 0.037002 | 0.037002 | 0.037002 | 0.0 | 8.42 Comm | 0.016137 | 0.016137 | 0.016137 | 0.0 | 3.67 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.07 Other | | 0.04553 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 113735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113735 -823.24634 -823.24634 -212.8921 81.49465 4.6656749 -724.83663 -823.24634 0 113800 -823.24695 -823.24695 10.842963 5.4477039 16.2025 10.878684 -823.24695 0 113900 -823.24697 -823.24697 -19.843169 -30.182483 -17.134762 -12.212263 -823.24697 0 114000 -823.24697 -823.24697 -0.20949414 -0.30138039 0.075027225 -0.40212925 -823.24697 0 114100 -823.24697 -823.24697 -0.017311541 -0.058278423 -0.062644886 0.068988685 -823.24697 0 114200 -823.24697 -823.24697 -0.000552733 -0.002317159 0.002890319 -0.002231359 -823.24697 0 114212 -823.24697 -823.24697 -0.00042209527 0.0033252971 -0.0069083169 0.002316734 -823.24697 0 Loop time of 1.05722 on 1 procs for 477 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.24634424 -823.246968493 -823.246968493 Force two-norm initial, final = 0.889738 1.13689e-05 Force max component initial, final = 0.854904 8.14752e-06 Final line search alpha, max atom move = 1 8.14752e-06 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7432 | 0.7432 | 0.7432 | 0.0 | 70.30 Neigh | 0.14514 | 0.14514 | 0.14514 | 0.0 | 13.73 Comm | 0.048158 | 0.048158 | 0.048158 | 0.0 | 4.56 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.1199 | | | 11.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 94 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 : 114212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114212 -823.34984 -823.34984 -490.99089 134.80383 -18.952251 -1588.8242 -823.34984 0 114300 -823.35269 -823.35269 -12.508571 -9.3419214 -3.4971327 -24.686658 -823.35269 0 114400 -823.35276 -823.35276 5.2852506 -0.2256325 10.198626 5.8827586 -823.35276 0 114500 -823.35276 -823.35276 0.95523779 1.3685608 1.3494125 0.14774006 -823.35276 0 114600 -823.35276 -823.35276 0.52034797 0.46542614 -0.54923238 1.6448501 -823.35276 0 114700 -823.35276 -823.35276 0.031858385 0.1832662 -0.16646251 0.078771458 -823.35276 0 114800 -823.35276 -823.35276 -0.011940466 -0.05052769 0.0087811568 0.0059251358 -823.35276 0 114900 -823.35276 -823.35276 0.0084150722 -0.0097905685 0.026639477 0.0083963076 -823.35276 0 114946 -823.35276 -823.35276 -0.0017364192 0.010041918 0.019188151 -0.034439327 -823.35276 0 Loop time of 1.61486 on 1 procs for 734 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 = -823.349840388 -823.352761997 -823.352761997 Force two-norm initial, final = 1.94232 5.52564e-05 Force max component initial, final = 1.87382 4.06166e-05 Final line search alpha, max atom move = 1 4.06166e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2854 | 1.2854 | 1.2854 | 0.0 | 79.60 Neigh | 0.15044 | 0.15044 | 0.15044 | 0.0 | 9.32 Comm | 0.051228 | 0.051228 | 0.051228 | 0.0 | 3.17 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.05 Other | | 0.1268 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59337 ave 59337 max 59337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59337 Ave neighs/atom = 511.526 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114946 -823.51056 -823.51056 -739.04167 199.88259 -10.985493 -2406.0221 -823.51056 0 115000 -823.51703 -823.51703 -42.433059 -32.195485 -49.463834 -45.639858 -823.51703 0 115100 -823.51742 -823.51742 -4.9294034 -4.8662211 -1.1309716 -8.7910174 -823.51742 0 115200 -823.51743 -823.51743 -0.25426263 3.9227856 -0.3381771 -4.3473964 -823.51743 0 115300 -823.51743 -823.51743 -0.81322945 -0.72993068 -1.0181905 -0.69156719 -823.51743 0 115400 -823.51743 -823.51743 -0.395734 -0.30571368 -0.14221994 -0.73926839 -823.51743 0 115500 -823.51743 -823.51743 0.016785518 0.01860784 -0.049348992 0.081097707 -823.51743 0 115600 -823.51743 -823.51743 -0.0057019906 0.017529431 0.010075531 -0.044710934 -823.51743 0 115700 -823.51743 -823.51743 0.00017124075 -0.0013593653 -0.00074017107 0.0026132586 -823.51743 0 115800 -823.51743 -823.51743 2.0921707e-06 1.734221e-05 -7.7377891e-06 -3.3279091e-06 -823.51743 0 115900 -823.51743 -823.51743 8.8191726e-07 5.3889256e-07 1.0686328e-06 1.0382264e-06 -823.51743 0 116000 -823.51743 -823.51743 3.2625826e-09 -1.8928169e-08 1.5423896e-08 1.3292021e-08 -823.51743 0 116030 -823.51743 -823.51743 1.4493453e-08 1.3335482e-08 3.6603241e-08 -6.458364e-09 -823.51743 0 Loop time of 2.41338 on 1 procs for 1084 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 = -823.510562067 -823.517427718 -823.517427718 Force two-norm initial, final = 2.94177 4.74667e-11 Force max component initial, final = 2.83722 4.31554e-11 Final line search alpha, max atom move = 1 4.31554e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8942 | 1.8942 | 1.8942 | 0.0 | 78.49 Neigh | 0.20551 | 0.20551 | 0.20551 | 0.0 | 8.52 Comm | 0.080269 | 0.080269 | 0.080269 | 0.0 | 3.33 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.0011606 | 0.0011606 | 0.0011606 | 0.0 | 0.05 Other | | 0.232 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59365 ave 59365 max 59365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59365 Ave neighs/atom = 511.767 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116030 -823.7307 -823.7307 -1032.422 234.49087 -69.340748 -3262.4161 -823.7307 0 116100 -823.7431 -823.7431 -36.915403 -109.03831 171.55769 -173.26559 -823.7431 0 116200 -823.74338 -823.74338 -9.6786684 0.66029991 -11.199706 -18.496599 -823.74338 0 116300 -823.74338 -823.74338 0.80366135 4.1499939 -0.80670621 -0.93230363 -823.74338 0 116400 -823.74339 -823.74339 1.3388045 0.14615383 0.8493072 3.0209525 -823.74339 0 116500 -823.74339 -823.74339 -0.22090715 -0.71786313 -0.12460007 0.17974174 -823.74339 0 116600 -823.74339 -823.74339 -0.019617749 -0.015642299 -0.077578112 0.034367163 -823.74339 0 116700 -823.74339 -823.74339 -0.010635064 0.031474072 -0.016526891 -0.046852372 -823.74339 0 116763 -823.74339 -823.74339 -0.00024414064 -4.3793374e-05 -4.7287561e-05 -0.00064134099 -823.74339 0 Loop time of 1.56536 on 1 procs for 733 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 = -823.730696965 -823.743385862 -823.743385862 Force two-norm initial, final = 3.98403 2.32049e-06 Force max component initial, final = 3.84633 7.56121e-07 Final line search alpha, max atom move = 1 7.56121e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1202 | 1.1202 | 1.1202 | 0.0 | 71.56 Neigh | 0.24351 | 0.24351 | 0.24351 | 0.0 | 15.56 Comm | 0.089152 | 0.089152 | 0.089152 | 0.0 | 5.70 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.05 Other | | 0.1115 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59341 ave 59341 max 59341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59341 Ave neighs/atom = 511.56 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116763 -824.01369 -824.01369 -1259.9286 291.2203 -14.211142 -4056.7949 -824.01369 0 116800 -824.03254 -824.03254 48.841702 68.902645 33.453364 44.169096 -824.03254 0 116900 -824.03374 -824.03374 -56.085435 15.244275 -71.450557 -112.05002 -824.03374 0 117000 -824.03381 -824.03381 -6.4325107 -8.5472047 -12.367404 1.617077 -824.03381 0 117100 -824.03381 -824.03381 -4.8323657 -5.506736 -1.1385222 -7.8518389 -824.03381 0 117200 -824.03381 -824.03381 1.8370789 0.90449157 1.7070921 2.899653 -824.03381 0 117252 -824.03381 -824.03381 0.16847867 0.22116916 0.17514952 0.10911734 -824.03381 0 Loop time of 0.960496 on 1 procs for 489 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 = -824.013686949 -824.033810731 -824.033810731 Force two-norm initial, final = 4.95479 0.000376313 Force max component initial, final = 4.78156 0.000260584 Final line search alpha, max atom move = 1 0.000260584 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6428 | 0.6428 | 0.6428 | 0.0 | 66.92 Neigh | 0.20121 | 0.20121 | 0.20121 | 0.0 | 20.95 Comm | 0.038128 | 0.038128 | 0.038128 | 0.0 | 3.97 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.05 Other | | 0.07773 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117252 -824.3628 -824.3628 -1528.8041 286.58699 -11.184766 -4861.8145 -824.3628 0 117300 -824.39104 -824.39104 -62.774772 -43.619543 -161.38929 16.684513 -824.39104 0 117400 -824.39228 -824.39228 -0.71478773 -10.598228 25.081412 -16.627547 -824.39228 0 117500 -824.3923 -824.3923 -2.2030285 -1.451002 -0.7190938 -4.4389899 -824.3923 0 117600 -824.39231 -824.39231 0.19187137 0.048892191 0.23071153 0.29601038 -824.39231 0 117700 -824.39231 -824.39231 0.062051242 0.11244144 0.081091539 -0.0073792554 -824.39231 0 117800 -824.39231 -824.39231 -0.061749188 0.21571629 0.059339828 -0.46030368 -824.39231 0 117900 -824.39231 -824.39231 -0.035425651 -0.07560953 -0.082751383 0.052083961 -824.39231 0 118000 -824.39231 -824.39231 -0.0051731328 -0.01766526 0.011698268 -0.0095524062 -824.39231 0 118100 -824.39231 -824.39231 -1.6001481e-05 9.0667915e-05 -0.00022790115 8.9228798e-05 -824.39231 0 118200 -824.39231 -824.39231 -1.722267e-05 2.5147808e-05 6.3970058e-06 -8.3212823e-05 -824.39231 0 118300 -824.39231 -824.39231 1.4532651e-06 -6.9816198e-08 3.0548682e-06 1.3747434e-06 -824.39231 0 118324 -824.39231 -824.39231 -1.3794105e-07 2.5622397e-07 -7.1626048e-07 4.6213364e-08 -824.39231 0 Loop time of 2.30464 on 1 procs for 1072 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 = -824.362802186 -824.392306422 -824.392306422 Force two-norm initial, final = 5.93398 9.00352e-10 Force max component initial, final = 5.72844 8.43625e-10 Final line search alpha, max atom move = 1 8.43625e-10 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7819 | 1.7819 | 1.7819 | 0.0 | 77.32 Neigh | 0.23541 | 0.23541 | 0.23541 | 0.0 | 10.21 Comm | 0.085567 | 0.085567 | 0.085567 | 0.0 | 3.71 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.05 Other | | 0.2002 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59349 ave 59349 max 59349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59349 Ave neighs/atom = 511.629 Neighbor list builds = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118324 -824.78191 -824.78191 -1787.4172 272.3835 -3.7682693 -5630.8669 -824.78191 0 118400 -824.82147 -824.82147 113.94822 68.648711 131.84111 141.35483 -824.82147 0 118500 -824.82245 -824.82245 -1.6813007 0.70506258 20.086298 -25.835263 -824.82245 0 118600 -824.82247 -824.82247 -2.5227356 -1.9578617 -12.060646 6.4503014 -824.82247 0 118700 -824.82247 -824.82247 -2.3276158 -2.1931794 -1.7442651 -3.0454029 -824.82247 0 118800 -824.82247 -824.82247 -0.060386417 -0.005599105 -0.029627406 -0.14593274 -824.82247 0 118900 -824.82247 -824.82247 -0.024056617 -0.16147662 0.010525187 0.078781584 -824.82247 0 119000 -824.82247 -824.82247 -0.010538487 0.0065255906 0.018674276 -0.056815329 -824.82247 0 119100 -824.82247 -824.82247 -2.1388522e-05 -0.00032691619 -0.00069852888 0.00096127951 -824.82247 0 119200 -824.82247 -824.82247 -1.4774335e-07 -5.0422553e-06 4.734869e-06 -1.3584372e-07 -824.82247 0 119258 -824.82247 -824.82247 4.4277947e-09 8.0447458e-10 -5.9638148e-09 1.8442724e-08 -824.82247 0 Loop time of 1.83145 on 1 procs for 934 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 = -824.78190684 -824.822472381 -824.822472381 Force two-norm initial, final = 6.87118 6.24789e-11 Force max component initial, final = 6.63185 2.17214e-11 Final line search alpha, max atom move = 1 2.17214e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 71.19 Neigh | 0.26342 | 0.26342 | 0.26342 | 0.0 | 14.38 Comm | 0.090626 | 0.090626 | 0.090626 | 0.0 | 4.95 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.06 Other | | 0.1724 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 206 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119258 -825.27341 -825.27341 -2057.7036 189.06932 7.1706002 -6369.3508 -825.27341 0 119300 -825.32357 -825.32357 -1073.344 -1624.0187 -1052.3304 -543.68274 -825.32357 0 119400 -825.32658 -825.32658 0.20654357 33.829783 11.426212 -44.636364 -825.32658 0 119500 -825.32664 -825.32664 0.047906814 -10.206999 21.353039 -11.00232 -825.32664 0 119600 -825.32664 -825.32664 2.0819065 2.9592172 -4.8342106 8.1207128 -825.32664 0 119700 -825.32665 -825.32665 -0.71780469 -0.90356093 0.047541802 -1.297395 -825.32665 0 119800 -825.32665 -825.32665 0.65694291 0.91591172 -0.16871804 1.223635 -825.32665 0 119900 -825.32665 -825.32665 -0.40256437 -0.079259626 -0.12563648 -1.002797 -825.32665 0 120000 -825.32665 -825.32665 0.0019654461 0.089093158 0.059596293 -0.14279311 -825.32665 0 120100 -825.32665 -825.32665 -0.012513448 -0.01376097 -0.013121835 -0.010657538 -825.32665 0 120200 -825.32665 -825.32665 -8.9040093e-06 -4.0040007e-05 1.1568234e-05 1.7597451e-06 -825.32665 0 120300 -825.32665 -825.32665 -2.0978474e-07 4.3998345e-06 -2.4756639e-06 -2.5535248e-06 -825.32665 0 120400 -825.32665 -825.32665 -3.690657e-08 -4.2523299e-08 -4.8983488e-08 -1.9212923e-08 -825.32665 0 120413 -825.32665 -825.32665 1.125669e-07 8.5981222e-08 3.1941942e-08 2.1977754e-07 -825.32665 0 Loop time of 3.14348 on 1 procs for 1155 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 = -825.273405256 -825.326645529 -825.326645529 Force two-norm initial, final = 7.76906 2.89895e-10 Force max component initial, final = 7.49804 2.58727e-10 Final line search alpha, max atom move = 1 2.58727e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3346 | 2.3346 | 2.3346 | 0.0 | 74.27 Neigh | 0.35145 | 0.35145 | 0.35145 | 0.0 | 11.18 Comm | 0.14498 | 0.14498 | 0.14498 | 0.0 | 4.61 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.04 Other | | 0.3108 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59418 ave 59418 max 59418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59418 Ave neighs/atom = 512.224 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120413 -825.83778 -825.83778 -2312.9516 53.603059 36.940522 -7029.3985 -825.83778 0 120500 -825.90294 -825.90294 129.23492 229.83271 535.198 -377.32595 -825.90294 0 120600 -825.90395 -825.90395 6.8816663 -1.0637082 1.3228116 20.385895 -825.90395 0 120700 -825.90396 -825.90396 -12.370825 -6.3271858 -12.234283 -18.551007 -825.90396 0 120800 -825.90397 -825.90397 -0.022514319 -0.4030115 -0.0064364518 0.34190499 -825.90397 0 120900 -825.90397 -825.90397 0.0019326487 -0.006189055 0.020779044 -0.0087920424 -825.90397 0 121000 -825.90397 -825.90397 0.0007448159 0.0068292212 0.0018819961 -0.0064767696 -825.90397 0 121100 -825.90397 -825.90397 0.0012899715 0.0013253193 0.00082366934 0.0017209258 -825.90397 0 121200 -825.90397 -825.90397 2.2926422e-07 1.3360942e-07 4.1515116e-07 1.3903209e-07 -825.90397 0 121284 -825.90397 -825.90397 -1.5281729e-08 1.4273186e-08 -4.9343062e-08 -1.077531e-08 -825.90397 0 Loop time of 2.04332 on 1 procs for 871 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 = -825.837781696 -825.903967619 -825.903967619 Force two-norm initial, final = 8.57386 7.40736e-11 Force max component initial, final = 8.27057 5.8025e-11 Final line search alpha, max atom move = 1 5.8025e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4843 | 1.4843 | 1.4843 | 0.0 | 72.64 Neigh | 0.26483 | 0.26483 | 0.26483 | 0.0 | 12.96 Comm | 0.080351 | 0.080351 | 0.080351 | 0.0 | 3.93 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.05 Other | | 0.2126 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59482 ave 59482 max 59482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59482 Ave neighs/atom = 512.776 Neighbor list builds = 208 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121284 -826.46804 -826.46804 -2505.3512 -113.42587 116.11673 -7518.7446 -826.46804 0 121300 -826.53322 -826.53322 -115.59823 -236.89244 -70.576194 -39.326045 -826.53322 0 121400 -826.54554 -826.54554 85.71584 204.27702 -21.586495 74.457001 -826.54554 0 121500 -826.54576 -826.54576 -6.3364264 -11.661312 -5.141993 -2.2059745 -826.54576 0 121600 -826.54578 -826.54578 -5.227877 -5.2317223 -4.6572048 -5.7947038 -826.54578 0 121700 -826.54578 -826.54578 0.59525834 1.1325017 -0.26442698 0.91770024 -826.54578 0 121800 -826.54578 -826.54578 -0.30361815 -0.40841935 0.1652913 -0.6677264 -826.54578 0 121900 -826.54578 -826.54578 0.018145388 -0.074907052 0.0097266724 0.11961654 -826.54578 0 122000 -826.54578 -826.54578 0.056690238 0.012520416 0.070499481 0.087050816 -826.54578 0 122051 -826.54578 -826.54578 -0.011551696 -0.017317233 -0.00019529962 -0.017142557 -826.54578 0 Loop time of 1.76779 on 1 procs for 767 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 = -826.468040947 -826.545781328 -826.545781328 Force two-norm initial, final = 9.17752 2.9228e-05 Force max component initial, final = 8.84109 2.0348e-05 Final line search alpha, max atom move = 1 2.0348e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1885 | 1.1885 | 1.1885 | 0.0 | 67.23 Neigh | 0.37589 | 0.37589 | 0.37589 | 0.0 | 21.26 Comm | 0.060148 | 0.060148 | 0.060148 | 0.0 | 3.40 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00083852 | 0.00083852 | 0.00083852 | 0.0 | 0.05 Other | | 0.1422 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 246 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122051 -827.14678 -827.14678 -2632.3597 -372.76057 231.8006 -7756.1192 -827.14678 0 122100 -827.22858 -827.22858 176.1784 352.06546 -512.1741 688.64385 -827.22858 0 122200 -827.23169 -827.23169 -12.111905 -9.8440943 -16.842523 -9.6490977 -827.23169 0 122300 -827.23176 -827.23176 -4.6507401 -0.56205912 0.65000783 -14.040169 -827.23176 0 122400 -827.23176 -827.23176 -7.894029 -3.2767744 -12.150553 -8.2547601 -827.23176 0 122500 -827.23176 -827.23176 -2.9459919 0.67019979 -7.3029422 -2.2052332 -827.23176 0 122600 -827.23176 -827.23176 0.17575255 1.8330616 0.89238485 -2.1981888 -827.23176 0 122700 -827.23176 -827.23176 0.012299922 0.051846606 -0.0083007195 -0.0066461203 -827.23176 0 122800 -827.23176 -827.23176 -0.014984108 0.020329858 -0.042464323 -0.02281786 -827.23176 0 122807 -827.23176 -827.23176 0.00068455742 0.0008329786 0.00051090067 0.00070979299 -827.23176 0 Loop time of 2.58309 on 1 procs for 756 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 = -827.146781997 -827.231760985 -827.231760985 Force two-norm initial, final = 9.48509 2.19517e-06 Force max component initial, final = 9.11453 9.78127e-07 Final line search alpha, max atom move = 1 9.78127e-07 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.89 | 1.89 | 1.89 | 0.0 | 73.17 Neigh | 0.32625 | 0.32625 | 0.32625 | 0.0 | 12.63 Comm | 0.11052 | 0.11052 | 0.11052 | 0.0 | 4.28 Output | 0.010988 | 0.010988 | 0.010988 | 0.0 | 0.43 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.03 Other | | 0.2445 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 174 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 : 122807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122807 -827.83922 -827.83922 -2625.2362 -708.38599 415.6249 -7582.9474 -827.83922 0 122900 -827.92038 -827.92038 -62.689013 -49.556342 -79.503647 -59.00705 -827.92038 0 123000 -827.92159 -827.92159 -35.988844 34.01016 46.806809 -188.7835 -827.92159 0 123100 -827.92163 -827.92163 -1.1726921 -1.043825 -2.1007854 -0.3734659 -827.92163 0 123200 -827.92164 -827.92164 -2.4161719 2.883937 -1.5400763 -8.5923763 -827.92164 0 123300 -827.92164 -827.92164 0.26058292 0.30346774 0.24846517 0.22981585 -827.92164 0 123400 -827.92164 -827.92164 0.61000204 -0.12862379 1.4596774 0.49895248 -827.92164 0 123500 -827.92164 -827.92164 0.022283592 0.022104912 0.02950887 0.015236994 -827.92164 0 123600 -827.92164 -827.92164 -0.036549603 -0.045393608 0.011062306 -0.075317507 -827.92164 0 123700 -827.92164 -827.92164 0.0020407591 -0.0046222791 0.0026763226 0.0080682339 -827.92164 0 123800 -827.92164 -827.92164 -0.0023326494 -0.0031020138 -0.0019644311 -0.0019315032 -827.92164 0 123900 -827.92164 -827.92164 8.6855729e-05 9.5492869e-05 8.3932265e-05 8.1142052e-05 -827.92164 0 123966 -827.92164 -827.92164 7.4608223e-06 3.3936425e-05 5.4335663e-06 -1.6987524e-05 -827.92164 0 Loop time of 3.43554 on 1 procs for 1159 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 = -827.839216872 -827.921636295 -827.921636295 Force two-norm initial, final = 9.31631 4.51264e-08 Force max component initial, final = 8.90537 3.98268e-08 Final line search alpha, max atom move = 1 3.98268e-08 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5775 | 2.5775 | 2.5775 | 0.0 | 75.03 Neigh | 0.36812 | 0.36812 | 0.36812 | 0.0 | 10.72 Comm | 0.14467 | 0.14467 | 0.14467 | 0.0 | 4.21 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.04 Other | | 0.3436 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 208 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123966 -828.48453 -828.48453 -2456.0748 -1121.1969 662.53699 -6909.5646 -828.48453 0 124000 -828.54737 -828.54737 234.94846 55.942616 286.87305 362.0297 -828.54737 0 124100 -828.55219 -828.55219 -2.1394836 -26.004906 58.801324 -39.214869 -828.55219 0 124200 -828.55228 -828.55228 -17.359918 -5.5760029 -30.815016 -15.688736 -828.55228 0 124300 -828.55229 -828.55229 1.303382 1.8908928 0.68045305 1.3388 -828.55229 0 124400 -828.55229 -828.55229 -0.2622076 -0.37803307 -0.48724225 0.078652534 -828.55229 0 124449 -828.55229 -828.55229 0.028712008 0.0075439432 -0.03021335 0.10880543 -828.55229 0 Loop time of 1.85797 on 1 procs for 483 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 = -828.484528453 -828.552292843 -828.552292843 Force two-norm initial, final = 8.57814 0.000145391 Force max component initial, final = 8.10971 0.00012772 Final line search alpha, max atom move = 1 0.00012772 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2676 | 1.2676 | 1.2676 | 0.0 | 68.23 Neigh | 0.39686 | 0.39686 | 0.39686 | 0.0 | 21.36 Comm | 0.076415 | 0.076415 | 0.076415 | 0.0 | 4.11 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.03 Other | | 0.1164 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 210 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124449 -829.00351 -829.00351 -1938.3515 -1509.4052 1040.9844 -5346.6338 -829.00351 0 124500 -829.04282 -829.04282 33.115806 -299.0563 197.71687 200.68685 -829.04282 0 124600 -829.0444 -829.0444 27.382778 39.616733 -12.143751 54.675353 -829.0444 0 124700 -829.04441 -829.04441 -6.9793289 -24.649547 -4.2569625 7.9685231 -829.04441 0 124800 -829.04441 -829.04441 -0.57767118 -0.93927933 -0.16960523 -0.62412898 -829.04441 0 124900 -829.04441 -829.04441 0.5838518 -0.5454337 1.3509842 0.94600485 -829.04441 0 125000 -829.04441 -829.04441 0.049699445 -0.14428965 0.29004253 0.0033454522 -829.04441 0 125100 -829.04441 -829.04441 0.0066626144 -0.067762068 0.22632021 -0.1385703 -829.04441 0 125200 -829.04441 -829.04441 -0.016967211 -0.033811336 -0.010057113 -0.0070331826 -829.04441 0 125300 -829.04441 -829.04441 0.00050856 0.0010319988 0.00023406436 0.00025961686 -829.04441 0 125400 -829.04441 -829.04441 4.0937978e-06 0.00017907978 -0.00028547392 0.00011867553 -829.04441 0 125500 -829.04441 -829.04441 -4.0248364e-06 -3.7030789e-06 -4.7145929e-07 -7.899971e-06 -829.04441 0 125516 -829.04441 -829.04441 -7.2688648e-07 -6.6221453e-07 -8.8302488e-07 -6.3542002e-07 -829.04441 0 Loop time of 2.5067 on 1 procs for 1067 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 = -829.003506538 -829.044411832 -829.044411832 Force two-norm initial, final = 6.88346 3.0194e-09 Force max component initial, final = 6.27202 1.03529e-09 Final line search alpha, max atom move = 1 1.03529e-09 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8369 | 1.8369 | 1.8369 | 0.0 | 73.28 Neigh | 0.35391 | 0.35391 | 0.35391 | 0.0 | 14.12 Comm | 0.087294 | 0.087294 | 0.087294 | 0.0 | 3.48 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.05 Other | | 0.227 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 202 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125516 -829.31709 -829.31709 -1209.2567 -1895.3565 1437.2539 -3169.6674 -829.31709 0 125600 -829.33109 -829.33109 2.8172884 -112.54867 85.60701 35.393526 -829.33109 0 125700 -829.33127 -829.33127 -1.0316465 -12.74663 16.488195 -6.8365036 -829.33127 0 125800 -829.33127 -829.33127 14.758229 14.096259 20.223167 9.9552605 -829.33127 0 125900 -829.33128 -829.33128 0.17932899 0.27413678 -0.015194259 0.27904445 -829.33128 0 126000 -829.33128 -829.33128 0.06132459 -0.097830199 0.5267538 -0.24494983 -829.33128 0 126100 -829.33128 -829.33128 0.029818454 0.049286747 0.24162863 -0.20146001 -829.33128 0 126200 -829.33128 -829.33128 0.015569333 0.028498534 0.025342801 -0.0071333356 -829.33128 0 126224 -829.33128 -829.33128 -0.0021926233 -0.0067869937 -0.0018799025 0.0020890263 -829.33128 0 Loop time of 2.22804 on 1 procs for 708 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 = -829.317094583 -829.331275796 -829.331275796 Force two-norm initial, final = 4.77576 2.13161e-05 Force max component initial, final = 3.71681 7.95813e-06 Final line search alpha, max atom move = 1 7.95813e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.618 | 1.618 | 1.618 | 0.0 | 72.62 Neigh | 0.26857 | 0.26857 | 0.26857 | 0.0 | 12.05 Comm | 0.090836 | 0.090836 | 0.090836 | 0.0 | 4.08 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.03 Other | | 0.2497 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 174 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 : 126224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126224 -829.39054 -829.39054 -251.26455 -1915.9249 1816.2417 -654.11042 -829.39054 0 126300 -829.39167 -829.39167 -7.0167541 -4.5951969 -15.527346 -0.92771908 -829.39167 0 126400 -829.39168 -829.39168 -0.19040919 0.10012293 -0.12668226 -0.54466825 -829.39168 0 126500 -829.39168 -829.39168 0.73115314 0.20888906 0.91057099 1.0739994 -829.39168 0 126600 -829.39168 -829.39168 -0.29757086 -0.55233003 0.025508738 -0.36589128 -829.39168 0 126700 -829.39168 -829.39168 -0.12166852 0.054094916 -0.19571867 -0.22338181 -829.39168 0 126733 -829.39168 -829.39168 0.13128692 -0.010133427 0.20744645 0.19654773 -829.39168 0 Loop time of 1.76005 on 1 procs for 509 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.390535795 -829.391676069 -829.391676069 Force two-norm initial, final = 3.19706 0.000342509 Force max component initial, final = 2.24614 0.000243126 Final line search alpha, max atom move = 1 0.000243126 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3751 | 1.3751 | 1.3751 | 0.0 | 78.13 Neigh | 0.16893 | 0.16893 | 0.16893 | 0.0 | 9.60 Comm | 0.047598 | 0.047598 | 0.047598 | 0.0 | 2.70 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.03 Other | | 0.1677 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 126733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126733 -829.22804 -829.22804 690.36139 130.80584 105.13687 1835.1415 -829.22804 0 126800 -829.23229 -829.23229 20.609516 9.871877 36.920833 15.035838 -829.23229 0 126900 -829.23241 -829.23241 -1.3321854 -4.2100571 -2.1781369 2.3916378 -829.23241 0 127000 -829.23241 -829.23241 -0.92403717 -0.90614323 -0.76179956 -1.1041687 -829.23241 0 127100 -829.23241 -829.23241 -0.21625486 0.023180794 -0.63374295 -0.038202417 -829.23241 0 127200 -829.23241 -829.23241 0.1296718 0.27166841 0.035791889 0.081555102 -829.23241 0 127300 -829.23241 -829.23241 0.46013119 0.63442928 0.17195172 0.57401257 -829.23241 0 127400 -829.23241 -829.23241 0.032279926 0.085955048 0.031854861 -0.02097013 -829.23241 0 127500 -829.23241 -829.23241 0.037944258 -0.15879598 0.12652085 0.1461079 -829.23241 0 127589 -829.23241 -829.23241 -0.00038040127 0.0057859183 0.0023388784 -0.0092660005 -829.23241 0 Loop time of 2.85458 on 1 procs for 856 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 = -829.228035672 -829.232409948 -829.232409948 Force two-norm initial, final = 2.25705 1.31651e-05 Force max component initial, final = 2.15134 1.08621e-05 Final line search alpha, max atom move = 1 1.08621e-05 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1796 | 2.1796 | 2.1796 | 0.0 | 76.35 Neigh | 0.26034 | 0.26034 | 0.26034 | 0.0 | 9.12 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 5.57 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.04 Other | | 0.2545 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127589 -829.06466 -829.06466 718.74152 -1708.8182 1931.6506 1933.3922 -829.06466 0 127600 -829.0687 -829.0687 -361.6858 -1037.4536 758.13769 -805.74145 -829.0687 0 127700 -829.06985 -829.06985 -21.762773 -37.234778 -6.6022215 -21.45132 -829.06985 0 127800 -829.0699 -829.0699 -6.9231852 -8.3203297 -3.954055 -8.495171 -829.0699 0 127900 -829.0699 -829.0699 -0.37733289 0.19994151 -1.4565823 0.12464207 -829.0699 0 128000 -829.0699 -829.0699 0.0014384998 0.0082762119 -0.011283198 0.0073224855 -829.0699 0 128013 -829.0699 -829.0699 -0.0074666512 -0.0088420938 -0.0070546051 -0.0065032547 -829.0699 0 Loop time of 1.58909 on 1 procs for 424 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 = -829.064657345 -829.069903806 -829.069903806 Force two-norm initial, final = 3.84019 2.08291e-05 Force max component initial, final = 2.26679 1.03708e-05 Final line search alpha, max atom move = 1 1.03708e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0846 | 1.0846 | 1.0846 | 0.0 | 68.25 Neigh | 0.29925 | 0.29925 | 0.29925 | 0.0 | 18.83 Comm | 0.086138 | 0.086138 | 0.086138 | 0.0 | 5.42 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.03 Other | | 0.1185 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128013 -828.79163 -828.79163 1214.9299 -1502.6282 1895.681 3251.7368 -828.79163 0 128100 -828.8045 -828.8045 10.084933 2.6516833 25.991345 1.6117717 -828.8045 0 128200 -828.80473 -828.80473 14.23762 27.312892 -1.815395 17.215363 -828.80473 0 128300 -828.80474 -828.80474 -2.5266419 -0.45970999 -7.5194268 0.39921127 -828.80474 0 128400 -828.80474 -828.80474 0.028240196 0.26123723 0.5544147 -0.73093134 -828.80474 0 128500 -828.80474 -828.80474 -0.0067122417 -0.012397301 -0.022847589 0.015108165 -828.80474 0 128517 -828.80474 -828.80474 -0.0079024861 -0.0012887626 -0.015166813 -0.0072518822 -828.80474 0 Loop time of 1.7495 on 1 procs for 504 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.791628088 -828.804738651 -828.804738651 Force two-norm initial, final = 4.8843 2.95816e-05 Force max component initial, final = 3.81295 1.77853e-05 Final line search alpha, max atom move = 1 1.77853e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3025 | 1.3025 | 1.3025 | 0.0 | 74.45 Neigh | 0.25686 | 0.25686 | 0.25686 | 0.0 | 14.68 Comm | 0.07195 | 0.07195 | 0.07195 | 0.0 | 4.11 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.03 Other | | 0.1175 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 165 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128517 -828.48775 -828.48775 1386.2404 -1246.6069 1674.132 3731.1961 -828.48775 0 128600 -828.50409 -828.50409 73.968299 63.386598 -22.360777 180.87908 -828.50409 0 128700 -828.50439 -828.50439 -2.0569648 -2.3985112 -0.61946853 -3.1529146 -828.50439 0 128800 -828.50439 -828.50439 -1.6345733 -0.9119682 -2.9732272 -1.0185246 -828.50439 0 128900 -828.50439 -828.50439 1.3193445 2.0272235 1.4129654 0.51784471 -828.50439 0 129000 -828.50439 -828.50439 0.53997349 0.2842581 1.3478752 -0.012212797 -828.50439 0 129100 -828.50439 -828.50439 -0.012785891 -0.024777572 -0.011884511 -0.001695589 -828.50439 0 129200 -828.50439 -828.50439 -0.00025273981 7.658356e-07 -6.5628358e-05 -0.0006933569 -828.50439 0 129300 -828.50439 -828.50439 -7.4951601e-08 -1.0682961e-07 -1.8883101e-07 7.0805815e-08 -828.50439 0 129316 -828.50439 -828.50439 1.2790196e-07 -1.0930604e-07 6.0358814e-07 -1.1057622e-07 -828.50439 0 Loop time of 2.72175 on 1 procs for 799 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 = -828.48775188 -828.504394668 -828.504394668 Force two-norm initial, final = 5.17655 7.37384e-10 Force max component initial, final = 4.37609 7.08007e-10 Final line search alpha, max atom move = 1 7.08007e-10 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9836 | 1.9836 | 1.9836 | 0.0 | 72.88 Neigh | 0.32909 | 0.32909 | 0.32909 | 0.0 | 12.09 Comm | 0.1329 | 0.1329 | 0.1329 | 0.0 | 4.88 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.04 Other | | 0.275 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129316 -828.20175 -828.20175 1315.6422 -1029.2578 1399.7008 3576.4835 -828.20175 0 129400 -828.21638 -828.21638 -172.18636 -319.86066 -214.15795 17.459539 -828.21638 0 129500 -828.21693 -828.21693 -1.1041355 -2.5559857 -1.6864207 0.92999979 -828.21693 0 129600 -828.21694 -828.21694 0.58011073 1.983534 -1.3026024 1.0594006 -828.21694 0 129700 -828.21694 -828.21694 5.129872 7.2416312 3.540431 4.6075539 -828.21694 0 129800 -828.21694 -828.21694 0.00014670124 -0.0062605643 -0.00095711643 0.0076577845 -828.21694 0 129900 -828.21694 -828.21694 -0.00017155688 -0.00014891246 -0.00040219162 3.6433434e-05 -828.21694 0 130000 -828.21694 -828.21694 -0.00010910868 -0.00020905334 -8.3148646e-05 -3.5124045e-05 -828.21694 0 130100 -828.21694 -828.21694 4.7505136e-07 2.9747187e-07 4.5385156e-07 6.7383064e-07 -828.21694 0 130119 -828.21694 -828.21694 -8.7305689e-09 -5.0624275e-08 4.4879019e-08 -2.0446451e-08 -828.21694 0 Loop time of 2.77328 on 1 procs for 803 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.201749954 -828.216937912 -828.216937912 Force two-norm initial, final = 4.82404 1.24733e-10 Force max component initial, final = 4.19567 5.94099e-11 Final line search alpha, max atom move = 1 5.94099e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1834 | 2.1834 | 2.1834 | 0.0 | 78.73 Neigh | 0.25811 | 0.25811 | 0.25811 | 0.0 | 9.31 Comm | 0.089725 | 0.089725 | 0.089725 | 0.0 | 3.24 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.03 Other | | 0.2409 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 138 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 : 130119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130119 -827.96119 -827.96119 1130.7975 -765.88887 1120.4251 3037.8562 -827.96119 0 130200 -827.97205 -827.97205 10.613748 13.560609 -3.2183829 21.499019 -827.97205 0 130300 -827.97222 -827.97222 2.0375173 0.88644051 3.2240447 2.0020666 -827.97222 0 130400 -827.97222 -827.97222 0.43782939 0.69205344 -0.069338358 0.69077309 -827.97222 0 130500 -827.97222 -827.97222 0.10649729 2.4904685 0.1669805 -2.3379571 -827.97222 0 130600 -827.97222 -827.97222 -0.010640697 0.084900154 -0.076508328 -0.040313918 -827.97222 0 130606 -827.97222 -827.97222 0.018264208 0.0040676954 0.045349314 0.0053756155 -827.97222 0 Loop time of 1.41642 on 1 procs for 487 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 = -827.961186903 -827.972222896 -827.972222896 Force two-norm initial, final = 4.04145 7.45081e-05 Force max component initial, final = 3.56464 5.32219e-05 Final line search alpha, max atom move = 1 5.32219e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0836 | 1.0836 | 1.0836 | 0.0 | 76.50 Neigh | 0.16017 | 0.16017 | 0.16017 | 0.0 | 11.31 Comm | 0.054087 | 0.054087 | 0.054087 | 0.0 | 3.82 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.04 Other | | 0.1179 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 114 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 : 130606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130606 -827.78042 -827.78042 837.63632 -547.13142 778.41562 2281.6248 -827.78042 0 130700 -827.78667 -827.78667 14.667649 -1.540666 28.446372 17.09724 -827.78667 0 130800 -827.78673 -827.78673 -1.5903568 -3.9440801 -2.6607591 1.8337686 -827.78673 0 130900 -827.78673 -827.78673 -0.55952653 2.6107994 -3.0497615 -1.2396176 -827.78673 0 131000 -827.78673 -827.78673 -0.041427052 -0.44039858 -0.28799595 0.60411337 -827.78673 0 131100 -827.78673 -827.78673 -0.28824247 -0.31634348 -0.1568674 -0.39151654 -827.78673 0 131200 -827.78673 -827.78673 0.10693592 0.12573076 0.45094629 -0.2558693 -827.78673 0 131300 -827.78673 -827.78673 0.078871954 0.27407664 -0.1167869 0.079326128 -827.78673 0 131400 -827.78673 -827.78673 -0.082233967 -0.27484086 -0.022588339 0.050727292 -827.78673 0 131500 -827.78673 -827.78673 -0.14945681 -0.20053753 -0.057097986 -0.19073493 -827.78673 0 131600 -827.78673 -827.78673 0.0075459203 0.0063944034 0.0061845226 0.010058835 -827.78673 0 131656 -827.78673 -827.78673 -0.0040709142 0.0013919236 -0.00086884074 -0.012735825 -827.78673 0 Loop time of 3.56215 on 1 procs for 1050 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 = -827.78042124 -827.786731453 -827.786731453 Force two-norm initial, final = 3.00564 1.97691e-05 Force max component initial, final = 2.67784 1.49471e-05 Final line search alpha, max atom move = 1 1.49471e-05 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8363 | 2.8363 | 2.8363 | 0.0 | 79.62 Neigh | 0.32031 | 0.32031 | 0.32031 | 0.0 | 8.99 Comm | 0.14195 | 0.14195 | 0.14195 | 0.0 | 3.98 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.03 Other | | 0.2621 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 172 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 : 131656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131656 -827.66706 -827.66706 515.84331 -348.24471 462.95563 1432.819 -827.66706 0 131700 -827.66943 -827.66943 35.957791 19.501709 42.145497 46.226168 -827.66943 0 131800 -827.66958 -827.66958 -2.2477255 -3.7303112 -0.29773526 -2.7151299 -827.66958 0 131900 -827.66959 -827.66959 1.9776399 -8.6746561 15.052787 -0.44521077 -827.66959 0 132000 -827.66959 -827.66959 -0.03897463 0.011079709 -0.026943805 -0.10105979 -827.66959 0 132100 -827.66959 -827.66959 0.0004708487 0.022968659 -0.0047573137 -0.016798799 -827.66959 0 132200 -827.66959 -827.66959 3.1248002e-05 -2.2062068e-05 -0.00010601535 0.00022182142 -827.66959 0 132300 -827.66959 -827.66959 3.8835584e-07 -2.0375362e-06 -5.1278404e-06 8.3304441e-06 -827.66959 0 132360 -827.66959 -827.66959 1.4370151e-09 2.4950466e-07 -2.1605079e-07 -2.9142819e-08 -827.66959 0 Loop time of 2.07977 on 1 procs for 704 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 = -827.667061645 -827.669585287 -827.669585287 Force two-norm initial, final = 1.87982 3.97234e-10 Force max component initial, final = 1.6819 2.92917e-10 Final line search alpha, max atom move = 1 2.92917e-10 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6461 | 1.6461 | 1.6461 | 0.0 | 79.15 Neigh | 0.1761 | 0.1761 | 0.1761 | 0.0 | 8.47 Comm | 0.066038 | 0.066038 | 0.066038 | 0.0 | 3.18 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.04 Other | | 0.1906 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 132360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132360 -827.62475 -827.62475 230.17529 -116.48483 226.68127 580.32943 -827.62475 0 132400 -827.62512 -827.62512 11.446337 78.436342 -18.440103 -25.657226 -827.62512 0 132500 -827.62514 -827.62514 0.008612564 0.17336189 -0.38006435 0.23254015 -827.62514 0 132600 -827.62514 -827.62514 0.31844745 0.68381471 0.61740207 -0.34587442 -827.62514 0 132700 -827.62514 -827.62514 -0.26375524 0.36443365 -0.72323275 -0.43246663 -827.62514 0 132735 -827.62514 -827.62514 0.4289199 0.51317818 0.55524355 0.21833796 -827.62514 0 Loop time of 1.25 on 1 procs for 375 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 = -827.624747904 -827.62514335 -827.62514335 Force two-norm initial, final = 0.768224 0.000982876 Force max component initial, final = 0.681283 0.000651857 Final line search alpha, max atom move = 1 0.000651857 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93869 | 0.93869 | 0.93869 | 0.0 | 75.10 Neigh | 0.1368 | 0.1368 | 0.1368 | 0.0 | 10.94 Comm | 0.023983 | 0.023983 | 0.023983 | 0.0 | 1.92 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.03 Other | | 0.1501 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59620 ave 59620 max 59620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59620 Ave neighs/atom = 513.966 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 : 132735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132735 -827.65384 -827.65384 -133.43791 55.910716 -114.43774 -341.78671 -827.65384 0 132800 -827.65397 -827.65397 3.6252201 7.5439704 2.8088434 0.52284666 -827.65397 0 132900 -827.65398 -827.65398 1.17112 1.002661 1.013846 1.4968531 -827.65398 0 133000 -827.65398 -827.65398 -0.22549803 0.13399556 -0.45810375 -0.3523859 -827.65398 0 133031 -827.65398 -827.65398 0.12751761 0.17475572 0.091259228 0.11653788 -827.65398 0 Loop time of 1.02419 on 1 procs for 296 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 = -827.653837899 -827.65397833 -827.65397833 Force two-norm initial, final = 0.442892 0.000400704 Force max component initial, final = 0.401262 0.000205159 Final line search alpha, max atom move = 1 0.000205159 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73586 | 0.73586 | 0.73586 | 0.0 | 71.85 Neigh | 0.16541 | 0.16541 | 0.16541 | 0.0 | 16.15 Comm | 0.031744 | 0.031744 | 0.031744 | 0.0 | 3.10 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.03 Other | | 0.09077 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133031 -827.75398 -827.75398 -446.73028 270.0464 -399.92348 -1210.3138 -827.75398 0 133100 -827.75576 -827.75576 19.720426 25.041008 23.886595 10.233674 -827.75576 0 133200 -827.7558 -827.7558 0.88488098 0.91317725 -3.2532907 4.9947564 -827.7558 0 133300 -827.7558 -827.7558 -0.83974222 -1.0780229 -1.033603 -0.40760074 -827.7558 0 133400 -827.7558 -827.7558 -0.11599825 -0.33054498 -0.14377892 0.12632916 -827.7558 0 133500 -827.7558 -827.7558 0.0031470938 0.0048674281 -0.0016663185 0.0062401717 -827.7558 0 133600 -827.7558 -827.7558 -0.0003644605 -0.00059316357 -0.0003136291 -0.00018658884 -827.7558 0 133700 -827.7558 -827.7558 -3.8335763e-07 -3.3068156e-07 4.5886214e-07 -1.2782535e-06 -827.7558 0 133701 -827.7558 -827.7558 2.397914e-06 1.4353891e-06 4.3006837e-06 1.4576692e-06 -827.7558 0 Loop time of 2.17762 on 1 procs for 670 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 = -827.753982519 -827.75579731 -827.75579731 Force two-norm initial, final = 1.58216 5.62921e-09 Force max component initial, final = 1.42089 5.04853e-09 Final line search alpha, max atom move = 1 5.04853e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.701 | 1.701 | 1.701 | 0.0 | 78.11 Neigh | 0.22207 | 0.22207 | 0.22207 | 0.0 | 10.20 Comm | 0.083206 | 0.083206 | 0.083206 | 0.0 | 3.82 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.03 Other | | 0.1704 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133701 -827.92221 -827.92221 -707.65079 513.81877 -670.63896 -1966.1322 -827.92221 0 133800 -827.92719 -827.92719 -1.9875978 49.08452 4.7284299 -59.775743 -827.92719 0 133900 -827.92724 -827.92724 -5.003715 -3.890453 -4.0339014 -7.0867906 -827.92724 0 134000 -827.92725 -827.92725 -0.83624843 -0.73664294 1.9062948 -3.6783972 -827.92725 0 134100 -827.92725 -827.92725 0.43562565 0.62589816 0.75544013 -0.074461344 -827.92725 0 134200 -827.92725 -827.92725 -0.30157374 -0.32052756 -0.14583488 -0.43835879 -827.92725 0 134286 -827.92725 -827.92725 -0.018667373 -0.027533742 -0.028948482 0.00048010353 -827.92725 0 Loop time of 1.72101 on 1 procs for 585 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 = -827.922208622 -827.92724579 -827.92724579 Force two-norm initial, final = 2.6006 7.04593e-05 Force max component initial, final = 2.308 3.39779e-05 Final line search alpha, max atom move = 1 3.39779e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1978 | 1.1978 | 1.1978 | 0.0 | 69.60 Neigh | 0.3051 | 0.3051 | 0.3051 | 0.0 | 17.73 Comm | 0.068354 | 0.068354 | 0.068354 | 0.0 | 3.97 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.04 Other | | 0.149 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 184 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 : 134286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134286 -828.15171 -828.15171 -990.77979 654.43419 -953.94308 -2672.8305 -828.15171 0 134300 -828.15938 -828.15938 -135.42304 217.31486 -212.5562 -411.02778 -828.15938 0 134400 -828.16105 -828.16105 47.861727 62.248757 20.360547 60.975875 -828.16105 0 134500 -828.16107 -828.16107 -5.7769563 -2.658946 -19.980579 5.3086563 -828.16107 0 134600 -828.16107 -828.16107 -0.94452344 -0.96408126 -0.36875673 -1.5007323 -828.16107 0 134700 -828.16107 -828.16107 0.050384452 0.13869375 -0.11792226 0.13038187 -828.16107 0 134800 -828.16107 -828.16107 0.0092087415 0.011714843 0.0028843139 0.013027067 -828.16107 0 134900 -828.16107 -828.16107 0.0013178674 0.0011740713 0.00092089376 0.0018586372 -828.16107 0 135000 -828.16107 -828.16107 1.4597761e-06 -3.7956747e-05 1.651491e-05 2.5821165e-05 -828.16107 0 135100 -828.16107 -828.16107 2.6910923e-09 2.6041737e-08 2.0336026e-09 -2.0002063e-08 -828.16107 0 135115 -828.16107 -828.16107 -6.329817e-08 -7.0971142e-08 -6.4797864e-08 -5.4125506e-08 -828.16107 0 Loop time of 2.00393 on 1 procs for 829 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.151711552 -828.161073967 -828.161073967 Force two-norm initial, final = 3.53728 1.29785e-10 Force max component initial, final = 3.13712 8.3277e-11 Final line search alpha, max atom move = 1 8.3277e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5106 | 1.5106 | 1.5106 | 0.0 | 75.38 Neigh | 0.22708 | 0.22708 | 0.22708 | 0.0 | 11.33 Comm | 0.12517 | 0.12517 | 0.12517 | 0.0 | 6.25 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.04 Other | | 0.14 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135115 -828.4291 -828.4291 -1155.4391 885.84661 -1210.1284 -3142.0356 -828.4291 0 135200 -828.44224 -828.44224 31.739004 -52.286908 100.3909 47.113018 -828.44224 0 135300 -828.44247 -828.44247 1.4640533 1.5908814 1.4594533 1.3418252 -828.44247 0 135400 -828.44247 -828.44247 -6.2823945 6.1983621 -21.840574 -3.2049717 -828.44247 0 135500 -828.44247 -828.44247 -1.3875346 -1.8385539 -1.1827947 -1.1412551 -828.44247 0 135600 -828.44247 -828.44247 0.031245034 0.070530998 0.082130157 -0.058926054 -828.44247 0 135700 -828.44247 -828.44247 -0.021733353 -0.080365056 0.12462757 -0.10946257 -828.44247 0 135800 -828.44247 -828.44247 -0.08271698 -0.059973971 -0.13715622 -0.051020746 -828.44247 0 135900 -828.44247 -828.44247 -0.0083852655 0.091503074 -0.021305567 -0.095353304 -828.44247 0 136000 -828.44247 -828.44247 0.00078570856 0.0034837015 0.030718525 -0.031845101 -828.44247 0 136100 -828.44247 -828.44247 -0.061057404 -0.039720641 -0.061760144 -0.081691427 -828.44247 0 136200 -828.44247 -828.44247 0.00053388929 0.017833706 -0.013057718 -0.0031743206 -828.44247 0 136300 -828.44247 -828.44247 7.773425e-05 -0.00061679739 9.1585909e-05 0.00075841423 -828.44247 0 136400 -828.44247 -828.44247 -5.7251171e-05 -5.4594979e-05 1.6619455e-05 -0.00013377799 -828.44247 0 Loop time of 3.48576 on 1 procs for 1285 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 = -828.429101819 -828.442474902 -828.442474902 Force two-norm initial, final = 4.22703 1.76164e-07 Force max component initial, final = 3.6871 1.56992e-07 Final line search alpha, max atom move = 1 1.56992e-07 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8225 | 2.8225 | 2.8225 | 0.0 | 80.97 Neigh | 0.22152 | 0.22152 | 0.22152 | 0.0 | 6.36 Comm | 0.1425 | 0.1425 | 0.1425 | 0.0 | 4.09 Output | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.01 Modify | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.50 Other | | 0.2814 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136400 -828.73002 -828.73002 -1257.3179 1085.6966 -1459.4601 -3398.1902 -828.73002 0 136500 -828.74545 -828.74545 -37.421177 53.982884 -156.74006 -9.5063561 -828.74545 0 136600 -828.74563 -828.74563 1.3646353 2.3093664 0.36242017 1.4221193 -828.74563 0 136700 -828.74563 -828.74563 -2.6503938 -4.4881591 -2.2325456 -1.2304768 -828.74563 0 136800 -828.74563 -828.74563 0.55424645 0.82630697 -0.044931626 0.88136402 -828.74563 0 136900 -828.74563 -828.74563 0.11853444 0.10169052 0.23577614 0.018136676 -828.74563 0 137000 -828.74563 -828.74563 0.044701673 -0.035064227 0.0044821517 0.16468709 -828.74563 0 137100 -828.74563 -828.74563 0.25387387 0.36301946 0.13819579 0.26040636 -828.74563 0 137200 -828.74563 -828.74563 0.039579071 -0.083462769 0.11776399 0.08443599 -828.74563 0 137300 -828.74563 -828.74563 0.0039043083 0.018857076 0.0022476986 -0.0093918499 -828.74563 0 137400 -828.74563 -828.74563 -0.0045612688 -0.0073831757 -0.0022104387 -0.004090192 -828.74563 0 137500 -828.74563 -828.74563 -1.435405e-06 -1.7715988e-05 -1.8778941e-05 3.2188714e-05 -828.74563 0 137531 -828.74563 -828.74563 5.797398e-08 7.0147082e-08 5.2851498e-08 5.0923362e-08 -828.74563 0 Loop time of 3.64799 on 1 procs for 1131 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 = -828.730019538 -828.745629827 -828.745629827 Force two-norm initial, final = 4.66917 1.69178e-10 Force max component initial, final = 3.98677 8.22636e-11 Final line search alpha, max atom move = 1 8.22636e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9047 | 2.9047 | 2.9047 | 0.0 | 79.62 Neigh | 0.2533 | 0.2533 | 0.2533 | 0.0 | 6.94 Comm | 0.14724 | 0.14724 | 0.14724 | 0.0 | 4.04 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.03 Other | | 0.3413 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137531 -829.01372 -829.01372 -1133.1136 1350.2979 -1660.6699 -3088.9689 -829.01372 0 137600 -829.02673 -829.02673 8.0315251 -83.72188 -13.459379 121.27583 -829.02673 0 137700 -829.02717 -829.02717 -0.90241617 9.7969532 -2.7148393 -9.7893624 -829.02717 0 137800 -829.02717 -829.02717 -20.411792 -29.125305 -19.646192 -12.46388 -829.02717 0 137900 -829.02717 -829.02717 0.23217062 -0.44745545 0.620423 0.52354432 -829.02717 0 138000 -829.02717 -829.02717 0.50431157 0.44219765 0.2079408 0.86279626 -829.02717 0 138100 -829.02717 -829.02717 -0.062218914 -0.058965867 0.12917519 -0.25686606 -829.02717 0 138200 -829.02717 -829.02717 -0.00087207276 0.11750542 -0.12026439 0.00014274694 -829.02717 0 138300 -829.02717 -829.02717 0.00011756497 0.00013211072 0.00028807753 -6.7493347e-05 -829.02717 0 138400 -829.02717 -829.02717 1.4748113e-06 4.6325981e-07 2.1938631e-06 1.7673109e-06 -829.02717 0 138435 -829.02717 -829.02717 1.2724846e-07 -9.9518768e-09 1.5945026e-07 2.3224699e-07 -829.02717 0 Loop time of 3.00266 on 1 procs for 904 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 = -829.013719716 -829.027174859 -829.027174859 Force two-norm initial, final = 4.53856 4.50295e-10 Force max component initial, final = 3.62309 2.72422e-10 Final line search alpha, max atom move = 1 2.72422e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.169 | 2.169 | 2.169 | 0.0 | 72.24 Neigh | 0.39955 | 0.39955 | 0.39955 | 0.0 | 13.31 Comm | 0.088415 | 0.088415 | 0.088415 | 0.0 | 2.94 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.03 Other | | 0.3445 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138435 -829.21636 -829.21636 -795.42937 1572.8655 -1786.2697 -2172.8839 -829.21636 0 138500 -829.22298 -829.22298 26.632132 30.96763 36.505415 12.423349 -829.22298 0 138600 -829.22328 -829.22328 9.2335518 12.187349 9.6458766 5.8674295 -829.22328 0 138700 -829.2233 -829.2233 0.73877309 5.0622503 -3.4814676 0.63553657 -829.2233 0 138800 -829.2233 -829.2233 -0.20074523 0.22951317 -0.33883325 -0.49291561 -829.2233 0 138900 -829.2233 -829.2233 -0.94876575 -1.4298509 -1.6437007 0.22725429 -829.2233 0 138934 -829.2233 -829.2233 -0.030453836 0.0095636878 -0.043651401 -0.057273797 -829.2233 0 Loop time of 1.73881 on 1 procs for 499 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 = -829.216358788 -829.223296749 -829.223296749 Force two-norm initial, final = 3.85608 9.59939e-05 Force max component initial, final = 2.54805 6.71658e-05 Final line search alpha, max atom move = 1 6.71658e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 75.17 Neigh | 0.27526 | 0.27526 | 0.27526 | 0.0 | 15.83 Comm | 0.051507 | 0.051507 | 0.051507 | 0.0 | 2.96 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.03 Other | | 0.1043 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138934 -829.25916 -829.25916 -142.08596 1781.139 -1776.0792 -431.3176 -829.25916 0 139000 -829.25992 -829.25992 -2.5709042 -4.4735539 -6.5975781 3.3584193 -829.25992 0 139100 -829.25993 -829.25993 -6.5424784 -14.519321 -7.3686403 2.2605267 -829.25993 0 139200 -829.25993 -829.25993 0.16931603 0.073107344 0.10105538 0.33378537 -829.25993 0 139300 -829.25993 -829.25993 -0.001543038 -0.0016369215 -0.015914603 0.012922411 -829.25993 0 139400 -829.25993 -829.25993 -1.7451035e-06 9.537205e-07 -8.3222876e-06 2.1332566e-06 -829.25993 0 139500 -829.25993 -829.25993 5.8878157e-08 1.9184064e-07 1.6727342e-07 -1.8247959e-07 -829.25993 0 139531 -829.25993 -829.25993 -5.3922975e-08 -2.3095568e-08 -5.768441e-08 -8.0988947e-08 -829.25993 0 Loop time of 1.98982 on 1 procs for 597 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 = -829.259156518 -829.259925418 -829.259925418 Force two-norm initial, final = 2.99615 1.21202e-10 Force max component initial, final = 2.08836 9.49596e-11 Final line search alpha, max atom move = 1 9.49596e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5118 | 1.5118 | 1.5118 | 0.0 | 75.98 Neigh | 0.19541 | 0.19541 | 0.19541 | 0.0 | 9.82 Comm | 0.076555 | 0.076555 | 0.076555 | 0.0 | 3.85 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.03 Other | | 0.2052 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 139531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139531 -829.07452 -829.07452 785.59604 1874.4106 -1600.6217 2082.9992 -829.07452 0 139600 -829.08034 -829.08034 14.021306 -38.394594 47.899121 32.559391 -829.08034 0 139700 -829.08047 -829.08047 -9.6968868 -24.511095 -19.425621 14.846055 -829.08047 0 139800 -829.08047 -829.08047 8.359382 3.2910337 10.409649 11.377464 -829.08047 0 139900 -829.08047 -829.08047 -0.47880618 -0.5790297 -1.2526388 0.39524993 -829.08047 0 140000 -829.08047 -829.08047 -0.23802591 -0.20199367 -0.26078217 -0.2513019 -829.08047 0 140100 -829.08047 -829.08047 -0.030756298 -0.040171817 -0.050536823 -0.0015602525 -829.08047 0 140200 -829.08047 -829.08047 -0.0011839105 -0.0010456665 -0.0011937457 -0.0013123192 -829.08047 0 140248 -829.08047 -829.08047 -1.6220631e-08 4.471375e-06 5.8287722e-06 -1.0348809e-05 -829.08047 0 Loop time of 2.35119 on 1 procs for 717 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 = -829.074515468 -829.080469767 -829.080469767 Force two-norm initial, final = 3.85506 4.71097e-08 Force max component initial, final = 2.44222 1.2133e-08 Final line search alpha, max atom move = 1 1.2133e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8359 | 1.8359 | 1.8359 | 0.0 | 78.08 Neigh | 0.24357 | 0.24357 | 0.24357 | 0.0 | 10.36 Comm | 0.070652 | 0.070652 | 0.070652 | 0.0 | 3.00 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.03 Other | | 0.2001 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140248 -828.6496 -828.6496 1799.3754 1758.0918 -1294.0288 4934.0633 -828.6496 0 140300 -828.67777 -828.67777 -276.65149 -712.55229 52.842031 -170.24422 -828.67777 0 140400 -828.67924 -828.67924 -88.475544 -84.128477 -159.70471 -21.593441 -828.67924 0 140500 -828.67926 -828.67926 1.3153101 -7.4609773 6.8290224 4.5778854 -828.67926 0 140600 -828.67927 -828.67927 -1.279926 -3.3166145 -2.0910716 1.5679081 -828.67927 0 140700 -828.67927 -828.67927 -0.085558438 -0.2993499 0.07916096 -0.036486377 -828.67927 0 140800 -828.67927 -828.67927 -0.036102258 -0.011573939 0.004937499 -0.10167033 -828.67927 0 140900 -828.67927 -828.67927 -0.0015942411 -0.0026358505 0.0013519763 -0.003498849 -828.67927 0 141000 -828.67927 -828.67927 -1.133374e-07 7.4189744e-06 -1.9653562e-05 1.1894575e-05 -828.67927 0 141100 -828.67927 -828.67927 -1.6387671e-07 -1.3864415e-07 -3.9703573e-07 4.4049743e-08 -828.67927 0 141156 -828.67927 -828.67927 -7.4043168e-08 -6.6402033e-08 -4.6805923e-08 -1.0892155e-07 -828.67927 0 Loop time of 3.19933 on 1 procs for 908 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 = -828.649600629 -828.67926646 -828.67926646 Force two-norm initial, final = 6.56225 1.64133e-10 Force max component initial, final = 5.78575 1.27711e-10 Final line search alpha, max atom move = 1 1.27711e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3219 | 2.3219 | 2.3219 | 0.0 | 72.58 Neigh | 0.45856 | 0.45856 | 0.45856 | 0.0 | 14.33 Comm | 0.099001 | 0.099001 | 0.099001 | 0.0 | 3.09 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.03 Other | | 0.3186 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 189 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141156 -828.04554 -828.04554 2657.7631 1462.1813 -919.04038 7430.1485 -828.04554 0 141200 -828.10437 -828.10437 94.433273 150.31101 220.35671 -87.367902 -828.10437 0 141300 -828.10804 -828.10804 -105.21996 -100.56193 -117.67423 -97.423716 -828.10804 0 141400 -828.10819 -828.10819 -6.1069814 8.8019561 -13.575871 -13.547029 -828.10819 0 141500 -828.10819 -828.10819 -0.2589519 -0.016206293 0.67078887 -1.4314383 -828.10819 0 141600 -828.10819 -828.10819 0.43664997 -0.18022003 0.42562773 1.0645422 -828.10819 0 141700 -828.10819 -828.10819 0.5271724 0.60999937 0.57857021 0.39294761 -828.10819 0 141800 -828.10819 -828.10819 0.0005101486 0.21082989 0.087624869 -0.29692431 -828.10819 0 141900 -828.10819 -828.10819 0.00037724475 0.0013837459 -0.0033923776 0.0031403659 -828.10819 0 142000 -828.10819 -828.10819 0.00013631444 0.0021277598 -0.0018936493 0.00017483278 -828.10819 0 142100 -828.10819 -828.10819 1.7498579e-07 1.9171685e-06 5.9268344e-06 -7.3190454e-06 -828.10819 0 142200 -828.10819 -828.10819 9.6116994e-09 -1.2811732e-08 2.2596613e-08 1.9050217e-08 -828.10819 0 142226 -828.10819 -828.10819 1.224088e-07 1.2337862e-07 1.9211507e-07 5.1732712e-08 -828.10819 0 Loop time of 3.49162 on 1 procs for 1070 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 = -828.045536337 -828.108194463 -828.108194463 Force two-norm initial, final = 9.31735 2.99266e-10 Force max component initial, final = 8.71541 2.25471e-10 Final line search alpha, max atom move = 1 2.25471e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8203 | 2.8203 | 2.8203 | 0.0 | 80.77 Neigh | 0.35493 | 0.35493 | 0.35493 | 0.0 | 10.17 Comm | 0.12281 | 0.12281 | 0.12281 | 0.0 | 3.52 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.01 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.03 Other | | 0.1922 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 152 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 : 142226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142226 -827.35806 -827.35806 3183.5942 1029.983 -584.05356 9104.8531 -827.35806 0 142300 -827.44448 -827.44448 -2.7320939 15.718193 25.030122 -48.944596 -827.44448 0 142400 -827.44627 -827.44627 1.7128578 14.271877 -5.1222048 -4.011099 -827.44627 0 142500 -827.44635 -827.44635 -33.379888 -60.663792 -25.227127 -14.248746 -827.44635 0 142600 -827.44636 -827.44636 -0.033056965 -0.52571071 0.02612449 0.40041533 -827.44636 0 142700 -827.44636 -827.44636 0.0080296874 0.0092512003 0.0067330363 0.0081048257 -827.44636 0 142714 -827.44636 -827.44636 0.00040211824 0.001477524 -0.010768184 0.010497015 -827.44636 0 Loop time of 1.83796 on 1 procs for 488 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.358061145 -827.446356452 -827.446356452 Force two-norm initial, final = 11.2177 1.77798e-05 Force max component initial, final = 10.6847 1.26441e-05 Final line search alpha, max atom move = 1 1.26441e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2204 | 1.2204 | 1.2204 | 0.0 | 66.40 Neigh | 0.36725 | 0.36725 | 0.36725 | 0.0 | 19.98 Comm | 0.082526 | 0.082526 | 0.082526 | 0.0 | 4.49 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.016202 | 0.016202 | 0.016202 | 0.0 | 0.88 Other | | 0.1514 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142714 -826.6678 -826.6678 3314.1689 582.69969 -336.13066 9695.9377 -826.6678 0 142800 -826.76256 -826.76256 378.18272 420.24709 360.4404 353.86067 -826.76256 0 142900 -826.76512 -826.76512 5.0302412 76.009202 -85.281758 24.36328 -826.76512 0 143000 -826.76514 -826.76514 -11.900933 -5.915474 -13.636499 -16.150825 -826.76514 0 143100 -826.76515 -826.76515 -9.0480005 -24.019026 -3.1214304 -0.0035452565 -826.76515 0 143200 -826.76515 -826.76515 0.17990622 -0.51409426 0.32291652 0.73089639 -826.76515 0 143300 -826.76515 -826.76515 0.31956842 0.41750879 0.14474455 0.39645191 -826.76515 0 143400 -826.76515 -826.76515 0.006934028 0.0082796327 0.0075639341 0.0049585171 -826.76515 0 143500 -826.76515 -826.76515 0.0017384016 -0.0026051762 -0.003892252 0.011712633 -826.76515 0 143600 -826.76515 -826.76515 5.7903608e-08 1.542906e-06 3.050518e-07 -1.674247e-06 -826.76515 0 143614 -826.76515 -826.76515 1.5769759e-07 -1.5831434e-06 5.4392317e-06 -3.3829955e-06 -826.76515 0 Loop time of 3.32878 on 1 procs for 900 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 = -826.667798944 -826.765151072 -826.765151072 Force two-norm initial, final = 11.8765 1.65492e-08 Force max component initial, final = 11.3848 6.3904e-09 Final line search alpha, max atom move = 1 6.3904e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3913 | 2.3913 | 2.3913 | 0.0 | 71.84 Neigh | 0.54053 | 0.54053 | 0.54053 | 0.0 | 16.24 Comm | 0.13257 | 0.13257 | 0.13257 | 0.0 | 3.98 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.03 Other | | 0.2632 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 275 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143614 -826.02127 -826.02127 3189.4592 160.30691 -163.30604 9571.3768 -826.02127 0 143700 -826.11296 -826.11296 -51.197905 -144.22484 -21.080818 11.711942 -826.11296 0 143800 -826.11398 -826.11398 11.124223 7.229303 -13.844583 39.987949 -826.11398 0 143900 -826.114 -826.114 -2.8429231 3.9496214 -1.5480926 -10.930298 -826.114 0 144000 -826.114 -826.114 -5.0830144 -4.9990314 -6.2111117 -4.0389 -826.114 0 144100 -826.114 -826.114 -1.7577502 -4.9918307 3.9045673 -4.1859873 -826.114 0 144200 -826.114 -826.114 0.00085575457 0.0024259891 -0.0026689127 0.0028101872 -826.114 0 144300 -826.114 -826.114 0.00034804066 0.00040107426 9.8584441e-05 0.00054446329 -826.114 0 144400 -826.114 -826.114 2.1572533e-08 3.75691e-08 -2.3614108e-08 5.0762606e-08 -826.114 0 144404 -826.114 -826.114 2.8680989e-09 1.1565154e-09 1.4547277e-08 -7.0994954e-09 -826.114 0 Loop time of 2.79841 on 1 procs for 790 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 = -826.021266754 -826.114004827 -826.114004827 Force two-norm initial, final = 11.6925 5.79778e-11 Force max component initial, final = 11.2455 1.71013e-11 Final line search alpha, max atom move = 1 1.71013e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0657 | 2.0657 | 2.0657 | 0.0 | 73.82 Neigh | 0.39811 | 0.39811 | 0.39811 | 0.0 | 14.23 Comm | 0.088766 | 0.088766 | 0.088766 | 0.0 | 3.17 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.03 Other | | 0.2447 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 183 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144404 -825.44017 -825.44017 2955.9573 -34.661383 -60.63435 8963.1676 -825.44017 0 144500 -825.51854 -825.51854 -94.539508 -34.016474 -155.28779 -94.314258 -825.51854 0 144600 -825.52045 -825.52045 4.2661577 -31.163683 32.835438 11.126718 -825.52045 0 144700 -825.52047 -825.52047 1.6090503 2.4516131 -0.25791541 2.6334532 -825.52047 0 144800 -825.52047 -825.52047 0.092335787 0.038080112 -0.25082717 0.48975442 -825.52047 0 144900 -825.52047 -825.52047 -1.1450921 -1.0600491 -3.5815015 1.2062743 -825.52047 0 145000 -825.52047 -825.52047 -0.11497756 -0.21505613 -0.12663487 -0.0032416754 -825.52047 0 145100 -825.52047 -825.52047 0.0034752679 -0.031582797 0.012971679 0.029036922 -825.52047 0 145200 -825.52047 -825.52047 -0.0017581557 0.0084674123 -0.012286629 -0.0014552503 -825.52047 0 145300 -825.52047 -825.52047 -2.7736776e-05 -3.4634296e-05 -4.7218763e-06 -4.3854156e-05 -825.52047 0 145400 -825.52047 -825.52047 1.5091571e-08 9.2738233e-08 -1.9427636e-08 -2.8035885e-08 -825.52047 0 145500 -825.52047 -825.52047 1.1721242e-07 1.9677233e-08 9.5267485e-08 2.3669256e-07 -825.52047 0 145535 -825.52047 -825.52047 1.22377e-08 1.4472291e-08 8.0115702e-09 1.4229238e-08 -825.52047 0 Loop time of 3.83687 on 1 procs for 1131 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 = -825.440166081 -825.520471936 -825.520471936 Force two-norm initial, final = 10.9396 3.87359e-11 Force max component initial, final = 10.5374 1.70259e-11 Final line search alpha, max atom move = 1 1.70259e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0107 | 3.0107 | 3.0107 | 0.0 | 78.47 Neigh | 0.44357 | 0.44357 | 0.44357 | 0.0 | 11.56 Comm | 0.1622 | 0.1622 | 0.1622 | 0.0 | 4.23 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.03 Other | | 0.2188 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 209 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145535 -824.93158 -824.93158 2631.0174 -200.1349 -3.927799 8097.1149 -824.93158 0 145600 -824.99503 -824.99503 -76.685272 -22.735857 -533.68269 326.36273 -824.99503 0 145700 -824.99675 -824.99675 26.391872 3.833837 49.65867 25.68311 -824.99675 0 145800 -824.99677 -824.99677 -2.4307562 -0.38738343 -4.8726912 -2.0321941 -824.99677 0 145900 -824.99677 -824.99677 0.15609984 0.55146693 1.0210907 -1.1042581 -824.99677 0 146000 -824.99677 -824.99677 0.076553143 0.037128071 0.083612839 0.10891852 -824.99677 0 146100 -824.99677 -824.99677 0.001197703 0.01153119 -0.0090679319 0.001129851 -824.99677 0 146102 -824.99677 -824.99677 -0.00064937355 -0.0021876888 0.00062809327 -0.00038852513 -824.99677 0 Loop time of 2.0999 on 1 procs for 567 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.931582534 -824.996774912 -824.996774912 Force two-norm initial, final = 9.87736 4.20512e-06 Force max component initial, final = 9.52491 2.57508e-06 Final line search alpha, max atom move = 1 2.57508e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3351 | 1.3351 | 1.3351 | 0.0 | 63.58 Neigh | 0.43113 | 0.43113 | 0.43113 | 0.0 | 20.53 Comm | 0.096989 | 0.096989 | 0.096989 | 0.0 | 4.62 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.03 Other | | 0.2359 | | | 11.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 192 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146102 -824.49733 -824.49733 2254.8613 -298.48115 9.1541126 7053.9111 -824.49733 0 146200 -824.54648 -824.54648 -397.11154 -657.49375 -242.77563 -291.06523 -824.54648 0 146300 -824.54702 -824.54702 -1.1911218 -8.6050288 14.307615 -9.2759515 -824.54702 0 146400 -824.54703 -824.54703 -9.2778933 6.6205231 -30.863807 -3.5903964 -824.54703 0 146500 -824.54703 -824.54703 0.60939816 2.0436624 -0.25348984 0.038021865 -824.54703 0 146600 -824.54703 -824.54703 0.41974704 0.53127316 0.68581972 0.04214824 -824.54703 0 146700 -824.54703 -824.54703 -0.037586618 0.044029153 -0.052467206 -0.1043218 -824.54703 0 146800 -824.54703 -824.54703 0.0041599267 0.052073962 -0.036228509 -0.0033656733 -824.54703 0 146900 -824.54703 -824.54703 -0.00016540534 -0.00016631065 -0.00016122101 -0.00016868435 -824.54703 0 147000 -824.54703 -824.54703 1.0282312e-06 1.0735912e-06 1.0322717e-06 9.7883081e-07 -824.54703 0 147055 -824.54703 -824.54703 1.9154372e-08 7.029001e-08 -3.3523172e-08 2.0696277e-08 -824.54703 0 Loop time of 3.20951 on 1 procs for 953 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 = -824.497325131 -824.547029627 -824.547029627 Force two-norm initial, final = 8.60675 9.98858e-11 Force max component initial, final = 8.30237 8.27764e-11 Final line search alpha, max atom move = 1 8.27764e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4112 | 2.4112 | 2.4112 | 0.0 | 75.13 Neigh | 0.35684 | 0.35684 | 0.35684 | 0.0 | 11.12 Comm | 0.17448 | 0.17448 | 0.17448 | 0.0 | 5.44 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.03 Other | | 0.2658 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 184 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147055 -824.13332 -824.13332 1881.5211 -351.75136 32.954748 5963.36 -824.13332 0 147100 -824.1677 -824.1677 -69.042862 318.244 -176.52091 -348.85168 -824.1677 0 147200 -824.16921 -824.16921 2.2218088 -12.339177 -6.5875083 25.592112 -824.16921 0 147300 -824.1693 -824.1693 0.90615974 3.5278954 -1.563108 0.75369187 -824.1693 0 147400 -824.1693 -824.1693 -2.9039338 -2.987977 -4.4578395 -1.2659849 -824.1693 0 147500 -824.1693 -824.1693 -0.64230432 -0.56625125 -1.0908683 -0.26979339 -824.1693 0 147600 -824.1693 -824.1693 -0.085310554 -0.1390489 -0.10906649 -0.007816267 -824.1693 0 147700 -824.1693 -824.1693 0.0063498355 0.023691562 0.025891143 -0.030533199 -824.1693 0 147800 -824.1693 -824.1693 -0.0052152153 -0.0053164328 -0.0063428467 -0.0039863663 -824.1693 0 147900 -824.1693 -824.1693 -6.1682107e-07 8.9565327e-06 -1.3024388e-05 2.2173922e-06 -824.1693 0 147929 -824.1693 -824.1693 3.2072268e-08 -2.0697704e-07 3.8003246e-07 -7.6838616e-08 -824.1693 0 Loop time of 2.94148 on 1 procs for 874 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 = -824.1333199 -824.169304393 -824.169304393 Force two-norm initial, final = 7.281 6.6362e-10 Force max component initial, final = 7.02227 4.47686e-10 Final line search alpha, max atom move = 1 4.47686e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0355 | 2.0355 | 2.0355 | 0.0 | 69.20 Neigh | 0.47375 | 0.47375 | 0.47375 | 0.0 | 16.11 Comm | 0.12086 | 0.12086 | 0.12086 | 0.0 | 4.11 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.60 Other | | 0.2935 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147929 -823.83605 -823.83605 1521.4361 -365.06664 33.77617 4895.5987 -823.83605 0 148000 -823.86003 -823.86003 -252.694 -443.65726 -226.12789 -88.296852 -823.86003 0 148100 -823.86059 -823.86059 -10.962844 -22.756638 -0.40839283 -9.7234998 -823.86059 0 148200 -823.8606 -823.8606 -22.227362 -39.84425 -6.9716856 -19.866149 -823.8606 0 148300 -823.8606 -823.8606 -0.45519846 -0.27198041 -0.91577137 -0.1778436 -823.8606 0 148400 -823.86061 -823.86061 0.567507 0.63573805 -0.10948918 1.1762721 -823.86061 0 148500 -823.86061 -823.86061 0.0061998751 -0.003539513 -0.019683491 0.041822629 -823.86061 0 148556 -823.86061 -823.86061 0.0024497981 0.011678583 0.11965944 -0.12398862 -823.86061 0 Loop time of 2.24563 on 1 procs for 627 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 = -823.836046359 -823.860605009 -823.860605009 Force two-norm initial, final = 5.98199 0.000207099 Force max component initial, final = 5.76738 0.000146068 Final line search alpha, max atom move = 1 0.000146068 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6556 | 1.6556 | 1.6556 | 0.0 | 73.72 Neigh | 0.31626 | 0.31626 | 0.31626 | 0.0 | 14.08 Comm | 0.075182 | 0.075182 | 0.075182 | 0.0 | 3.35 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.03 Other | | 0.1978 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 187 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148556 -823.60197 -823.60197 1184.4813 -320.46144 16.650846 3857.2546 -823.60197 0 148600 -823.61676 -823.61676 -32.592286 -28.000076 -55.138425 -14.638358 -823.61676 0 148700 -823.61742 -823.61742 10.889019 3.0654281 -11.816411 41.418041 -823.61742 0 148800 -823.61745 -823.61745 -1.9058367 -1.0244715 -6.9274471 2.2344085 -823.61745 0 148900 -823.61745 -823.61745 -4.2423212 0.95372377 -5.3409719 -8.3397154 -823.61745 0 149000 -823.61745 -823.61745 -0.26200221 -0.013438177 -0.81813785 0.045569401 -823.61745 0 149100 -823.61745 -823.61745 -0.0048412091 -0.012467336 -0.024971618 0.022915327 -823.61745 0 149200 -823.61745 -823.61745 0.0082703328 0.0078760661 0.0083293087 0.0086056235 -823.61745 0 149207 -823.61745 -823.61745 -0.0079513854 -0.0077555685 -0.0078880574 -0.0082105302 -823.61745 0 Loop time of 2.42075 on 1 procs for 651 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 = -823.601967637 -823.617448316 -823.617448316 Force two-norm initial, final = 4.71568 1.74733e-05 Force max component initial, final = 4.54576 9.67611e-06 Final line search alpha, max atom move = 1 9.67611e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6892 | 1.6892 | 1.6892 | 0.0 | 69.78 Neigh | 0.45257 | 0.45257 | 0.45257 | 0.0 | 18.70 Comm | 0.074575 | 0.074575 | 0.074575 | 0.0 | 3.08 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.03 Other | | 0.2035 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 220 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149207 -823.42787 -823.42787 871.02937 -262.25963 23.50423 2851.8435 -823.42787 0 149300 -823.43646 -823.43646 2.7151629 8.1053858 2.3146102 -2.2745074 -823.43646 0 149400 -823.43652 -823.43652 -9.6558699 -30.975734 5.2859897 -3.2778648 -823.43652 0 149500 -823.43652 -823.43652 0.024808734 -1.131158 -0.23030714 1.4358913 -823.43652 0 149600 -823.43652 -823.43652 0.0046636063 -0.10670569 0.11633682 0.0043596864 -823.43652 0 149700 -823.43652 -823.43652 -0.0011458893 -0.016737753 -0.00059732044 0.013897406 -823.43652 0 149785 -823.43652 -823.43652 0.0033967925 0.045662182 -0.029458163 -0.006013641 -823.43652 0 Loop time of 2.03674 on 1 procs for 578 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 = -823.427873652 -823.436523345 -823.436523345 Force two-norm initial, final = 3.48964 7.55117e-05 Force max component initial, final = 3.36186 5.3841e-05 Final line search alpha, max atom move = 1 5.3841e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 69.88 Neigh | 0.30214 | 0.30214 | 0.30214 | 0.0 | 14.83 Comm | 0.11115 | 0.11115 | 0.11115 | 0.0 | 5.46 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.03 Other | | 0.1994 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149785 -823.31123 -823.31123 579.34949 -180.49646 5.9471177 1912.5978 -823.31123 0 149800 -823.31444 -823.31444 -188.24877 571.56637 -754.27533 -382.03736 -823.31444 0 149900 -823.31515 -823.31515 11.278483 13.58438 15.762278 4.488792 -823.31515 0 150000 -823.31517 -823.31517 0.86927283 -0.048191973 2.4136029 0.24240752 -823.31517 0 150100 -823.31517 -823.31517 0.1074183 -0.11066 0.18563 0.2472849 -823.31517 0 150101 -823.31517 -823.31517 -0.18287733 -0.040092069 0.13073813 -0.63927804 -823.31517 0 Loop time of 1.23042 on 1 procs for 316 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 = -823.311231325 -823.315171455 -823.315171455 Force two-norm initial, final = 2.33979 0.000873986 Force max component initial, final = 2.25513 0.000753771 Final line search alpha, max atom move = 1 0.000753771 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76332 | 0.76332 | 0.76332 | 0.0 | 62.04 Neigh | 0.30914 | 0.30914 | 0.30914 | 0.0 | 25.12 Comm | 0.036246 | 0.036246 | 0.036246 | 0.0 | 2.95 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.03 Other | | 0.1212 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 125 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150101 -823.2507 -823.2507 300.18508 -77.145878 3.8986025 973.80251 -823.2507 0 150200 -823.25176 -823.25176 -1.4408415 7.2569434 -8.6765102 -2.9029577 -823.25176 0 150300 -823.25177 -823.25177 -2.7056949 -2.060743 -4.6796288 -1.376713 -823.25177 0 150400 -823.25177 -823.25177 0.1725549 -0.044804811 0.57539764 -0.01292813 -823.25177 0 150500 -823.25177 -823.25177 0.072987784 0.22095155 -0.41679208 0.41480388 -823.25177 0 150600 -823.25177 -823.25177 0.0013144195 -0.006257661 0.0051723516 0.005028568 -823.25177 0 150695 -823.25177 -823.25177 -9.4751988e-05 0.00043566691 -0.00034394946 -0.00037597341 -823.25177 0 Loop time of 2.0006 on 1 procs for 594 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 = -823.250701014 -823.251768097 -823.251768097 Force two-norm initial, final = 1.19135 8.10164e-07 Force max component initial, final = 1.14838 5.13811e-07 Final line search alpha, max atom move = 1 5.13811e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5345 | 1.5345 | 1.5345 | 0.0 | 76.70 Neigh | 0.25489 | 0.25489 | 0.25489 | 0.0 | 12.74 Comm | 0.037763 | 0.037763 | 0.037763 | 0.0 | 1.89 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.03 Other | | 0.1727 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150695 -823.24522 -823.24522 49.066267 14.512894 10.604975 122.08093 -823.24522 0 150700 -823.24523 -823.24523 -132.25037 -155.13415 -160.29324 -81.323715 -823.24523 0 150800 -823.24523 -823.24523 -0.93552003 -0.79701594 1.6426445 -3.6521886 -823.24523 0 150900 -823.24523 -823.24523 -0.12745389 -0.26735853 0.066669626 -0.18167278 -823.24523 0 150964 -823.24523 -823.24523 0.002440562 0.0040881023 0.004891259 -0.0016576754 -823.24523 0 Loop time of 0.815347 on 1 procs for 269 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 = -823.245220069 -823.24523435 -823.24523435 Force two-norm initial, final = 0.149192 1.20003e-05 Force max component initial, final = 0.143978 5.76862e-06 Final line search alpha, max atom move = 1 5.76862e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63384 | 0.63384 | 0.63384 | 0.0 | 77.74 Neigh | 0.095399 | 0.095399 | 0.095399 | 0.0 | 11.70 Comm | 0.047056 | 0.047056 | 0.047056 | 0.0 | 5.77 Output | 6.3419e-05 | 6.3419e-05 | 6.3419e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.03 Other | | 0.03874 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 150964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150964 -823.29437 -823.29437 -211.16519 78.087123 8.553103 -720.13581 -823.29437 0 151000 -823.29494 -823.29494 -43.666141 -82.499687 -40.102647 -8.3960896 -823.29494 0 151100 -823.295 -823.295 -2.7227536 -8.8754493 5.1344249 -4.4272363 -823.295 0 151200 -823.295 -823.295 -0.25860629 -0.28062526 -0.2482026 -0.24699099 -823.295 0 151300 -823.295 -823.295 -0.12091745 -0.10391657 -0.11531981 -0.14351596 -823.295 0 151400 -823.295 -823.295 0.020093471 0.05237708 0.022831631 -0.014928296 -823.295 0 151500 -823.295 -823.295 0.0011982993 0.00037407378 0.0023761081 0.00084471608 -823.295 0 151600 -823.295 -823.295 0.00018808482 0.00022936183 0.00014726384 0.00018762881 -823.295 0 151700 -823.295 -823.295 -2.375969e-07 -8.1361882e-06 9.6659337e-06 -2.2425362e-06 -823.295 0 151800 -823.295 -823.295 -6.4004021e-08 -9.4461998e-08 -2.2488022e-07 1.2733016e-07 -823.295 0 151812 -823.295 -823.295 -9.8502734e-09 -8.1869694e-09 4.5050815e-09 -2.5868932e-08 -823.295 0 Loop time of 2.74901 on 1 procs for 848 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.294371404 -823.294999727 -823.294999727 Force two-norm initial, final = 0.884753 4.19895e-11 Force max component initial, final = 0.84931 3.05092e-11 Final line search alpha, max atom move = 1 3.05092e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1372 | 2.1372 | 2.1372 | 0.0 | 77.74 Neigh | 0.23286 | 0.23286 | 0.23286 | 0.0 | 8.47 Comm | 0.11006 | 0.11006 | 0.11006 | 0.0 | 4.00 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.03 Other | | 0.2678 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151812 -823.3991 -823.3991 -495.42203 139.56566 -16.502279 -1609.3295 -823.3991 0 151900 -823.40204 -823.40204 -40.298305 -16.683224 -75.779352 -28.432337 -823.40204 0 152000 -823.40207 -823.40207 -1.1316141 1.6414605 -1.1565696 -3.8797333 -823.40207 0 152100 -823.40207 -823.40207 1.3115279 1.2258527 3.0001319 -0.29140096 -823.40207 0 152200 -823.40207 -823.40207 0.02096909 0.091375802 -0.35121763 0.3227491 -823.40207 0 152300 -823.40207 -823.40207 -0.26544468 -0.36660308 -0.47197833 0.042247371 -823.40207 0 152400 -823.40207 -823.40207 -0.33292189 -0.072601097 -0.48672334 -0.43944124 -823.40207 0 152477 -823.40207 -823.40207 0.026084708 -0.002712619 0.0017910981 0.079175644 -823.40207 0 Loop time of 2.20441 on 1 procs for 665 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 = -823.399097334 -823.402071814 -823.402071814 Force two-norm initial, final = 1.96708 0.000150594 Force max component initial, final = 1.89789 9.3372e-05 Final line search alpha, max atom move = 1 9.3372e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6916 | 1.6916 | 1.6916 | 0.0 | 76.74 Neigh | 0.25238 | 0.25238 | 0.25238 | 0.0 | 11.45 Comm | 0.040985 | 0.040985 | 0.040985 | 0.0 | 1.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.03 Other | | 0.2185 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59349 ave 59349 max 59349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59349 Ave neighs/atom = 511.629 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 : 152477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152477 -823.56105 -823.56105 -771.96475 176.19432 -40.81422 -2451.2744 -823.56105 0 152500 -823.56715 -823.56715 16.519023 -13.500943 21.304262 41.753749 -823.56715 0 152600 -823.56805 -823.56805 26.344026 60.695262 10.580865 7.7559523 -823.56805 0 152700 -823.56807 -823.56807 9.4008872 5.1013883 9.9592191 13.142054 -823.56807 0 152800 -823.56807 -823.56807 -0.56497661 -1.8321431 -1.3430744 1.4802876 -823.56807 0 152900 -823.56807 -823.56807 -0.020378133 -0.082004592 0.016692991 0.004177201 -823.56807 0 153000 -823.56807 -823.56807 -0.017218664 -0.033409858 -0.0032871832 -0.014958951 -823.56807 0 153100 -823.56807 -823.56807 -0.0063502594 -0.0042768118 -0.00075216356 -0.014021803 -823.56807 0 153200 -823.56807 -823.56807 -1.2328329e-06 5.8097496e-06 -4.144007e-06 -5.3642414e-06 -823.56807 0 153269 -823.56807 -823.56807 7.5591326e-08 -3.4909558e-08 -5.649362e-08 3.1817716e-07 -823.56807 0 Loop time of 2.66362 on 1 procs for 792 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 = -823.561048364 -823.568069658 -823.568069658 Force two-norm initial, final = 2.99294 4.31403e-10 Force max component initial, final = 2.89042 3.75176e-10 Final line search alpha, max atom move = 1 3.75176e-10 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9795 | 1.9795 | 1.9795 | 0.0 | 74.32 Neigh | 0.28133 | 0.28133 | 0.28133 | 0.0 | 10.56 Comm | 0.12238 | 0.12238 | 0.12238 | 0.0 | 4.59 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.03 Other | | 0.2794 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59341 ave 59341 max 59341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59341 Ave neighs/atom = 511.56 Neighbor list builds = 159 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153269 -823.78279 -823.78279 -986.44566 281.99658 -10.143367 -3231.1902 -823.78279 0 153300 -823.7942 -823.7942 35.184096 45.521208 -31.144592 91.175671 -823.7942 0 153400 -823.79542 -823.79542 60.5823 130.40649 37.290386 14.050027 -823.79542 0 153500 -823.79543 -823.79543 -0.16725305 -0.57982417 0.79181603 -0.71375101 -823.79543 0 153600 -823.79543 -823.79543 -0.39386539 1.4978157 -5.3299411 2.6505292 -823.79543 0 153700 -823.79543 -823.79543 0.28925514 1.33836 0.26047052 -0.73106508 -823.79543 0 153800 -823.79543 -823.79543 0.10703617 0.059926703 0.12919189 0.1319899 -823.79543 0 153900 -823.79543 -823.79543 -0.27453125 -0.12636004 -0.27352151 -0.42371219 -823.79543 0 154000 -823.79543 -823.79543 -0.15138501 -0.18670861 -0.12915637 -0.13829004 -823.79543 0 154100 -823.79543 -823.79543 1.9936546e-05 -2.4206138e-05 -8.4700269e-05 0.00016871605 -823.79543 0 154200 -823.79543 -823.79543 7.3748476e-06 1.5705777e-05 7.4675577e-06 -1.0487921e-06 -823.79543 0 154278 -823.79543 -823.79543 7.5934507e-08 8.8134047e-10 1.6537004e-07 6.1552146e-08 -823.79543 0 Loop time of 3.2139 on 1 procs for 1009 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.782788731 -823.795431527 -823.795431527 Force two-norm initial, final = 3.95235 2.11271e-10 Force max component initial, final = 3.80927 1.94909e-10 Final line search alpha, max atom move = 1 1.94909e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4897 | 2.4897 | 2.4897 | 0.0 | 77.47 Neigh | 0.3305 | 0.3305 | 0.3305 | 0.0 | 10.28 Comm | 0.087172 | 0.087172 | 0.087172 | 0.0 | 2.71 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.03 Other | | 0.3052 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59341 ave 59341 max 59341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59341 Ave neighs/atom = 511.56 Neighbor list builds = 146 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 : 154278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154278 -824.06728 -824.06728 -1287.4595 276.88833 -56.729387 -4082.5373 -824.06728 0 154300 -824.08485 -824.08485 -50.114519 202.09812 637.00228 -989.44396 -824.08485 0 154400 -824.08744 -824.08744 -116.24174 -249.36587 -56.64351 -42.715824 -824.08744 0 154500 -824.08761 -824.08761 4.1604623 0.97534669 7.3305118 4.1755284 -824.08761 0 154600 -824.08762 -824.08762 0.56627171 0.98211297 -0.089095339 0.8057975 -824.08762 0 154700 -824.08762 -824.08762 -0.093183898 0.036415669 -0.13475542 -0.18121194 -824.08762 0 154800 -824.08762 -824.08762 -0.22300002 -0.31940139 -0.47752465 0.12792597 -824.08762 0 154900 -824.08762 -824.08762 -0.073275638 0.012707124 0.013668204 -0.24620224 -824.08762 0 155000 -824.08762 -824.08762 -0.0014983202 0.0021850551 0.0039551611 -0.010635177 -824.08762 0 155100 -824.08762 -824.08762 -0.002430149 0.0046825566 -0.013228368 0.0012553641 -824.08762 0 155200 -824.08762 -824.08762 -8.4100845e-06 4.5595968e-06 2.6113135e-05 -5.5902985e-05 -824.08762 0 155300 -824.08762 -824.08762 1.2611553e-07 -1.7411511e-07 -2.5040961e-07 8.0287132e-07 -824.08762 0 155400 -824.08762 -824.08762 3.4669063e-07 3.1749025e-07 5.55267e-07 1.6731465e-07 -824.08762 0 155403 -824.08762 -824.08762 2.7541251e-08 4.8974518e-08 5.190747e-08 -1.8258235e-08 -824.08762 0 Loop time of 3.68698 on 1 procs for 1125 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 = -824.067282775 -824.087618015 -824.087618015 Force two-norm initial, final = 4.98463 1.11225e-10 Force max component initial, final = 4.81163 6.11588e-11 Final line search alpha, max atom move = 1 6.11588e-11 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9136 | 2.9136 | 2.9136 | 0.0 | 79.03 Neigh | 0.28738 | 0.28738 | 0.28738 | 0.0 | 7.79 Comm | 0.15552 | 0.15552 | 0.15552 | 0.0 | 4.22 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0012243 | 0.0012243 | 0.0012243 | 0.0 | 0.03 Other | | 0.3289 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 160 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 : 155403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155403 -824.41821 -824.41821 -1539.0578 286.13205 -32.453819 -4870.8518 -824.41821 0 155500 -824.44753 -824.44753 -4.1991765 -92.524199 -17.959104 97.885773 -824.44753 0 155600 -824.44786 -824.44786 -2.243846 1.5931048 -4.9762394 -3.3484036 -824.44786 0 155700 -824.44787 -824.44787 6.7343978 0.95181684 14.316557 4.9348198 -824.44787 0 155800 -824.44787 -824.44787 -0.31529788 -3.0371535 0.82077639 1.2704834 -824.44787 0 155900 -824.44787 -824.44787 -0.96977394 -1.2911152 -0.85454371 -0.76366296 -824.44787 0 156000 -824.44787 -824.44787 0.02934359 0.04127359 0.053685031 -0.0069278497 -824.44787 0 156100 -824.44787 -824.44787 0.018763839 0.15338497 -0.047924654 -0.049168799 -824.44787 0 156115 -824.44787 -824.44787 -0.02403774 -0.027317678 -0.023918853 -0.020876689 -824.44787 0 Loop time of 2.43244 on 1 procs for 712 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 = -824.418209919 -824.447871989 -824.447871989 Force two-norm initial, final = 5.94526 5.43025e-05 Force max component initial, final = 5.73875 3.21704e-05 Final line search alpha, max atom move = 1 3.21704e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7103 | 1.7103 | 1.7103 | 0.0 | 70.31 Neigh | 0.41427 | 0.41427 | 0.41427 | 0.0 | 17.03 Comm | 0.083304 | 0.083304 | 0.083304 | 0.0 | 3.42 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.03 Other | | 0.2236 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 164 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156115 -824.83876 -824.83876 -1773.0998 283.75919 12.482471 -5615.541 -824.83876 0 156200 -824.87859 -824.87859 -139.96364 122.7867 -342.41706 -200.26055 -824.87859 0 156300 -824.87936 -824.87936 1.3939271 -18.795362 10.882642 12.094501 -824.87936 0 156400 -824.8794 -824.8794 -5.3231127 -11.148035 2.5795174 -7.4008208 -824.8794 0 156500 -824.8794 -824.8794 -1.8178804 -1.3293784 -3.8596252 -0.26463764 -824.8794 0 156600 -824.8794 -824.8794 -1.3862153 -0.64126419 -1.7406623 -1.7767195 -824.8794 0 156700 -824.8794 -824.8794 -0.45845842 -0.18296668 -0.18635549 -1.0060531 -824.8794 0 156800 -824.8794 -824.8794 -9.7779641e-05 1.1445958e-05 -0.00013453852 -0.00017024636 -824.8794 0 156900 -824.8794 -824.8794 -1.3534887e-06 -1.2118795e-05 7.4689968e-06 5.8933188e-07 -824.8794 0 157000 -824.8794 -824.8794 -6.1893786e-09 -1.733351e-07 1.2814645e-07 2.6620512e-08 -824.8794 0 157100 -824.8794 -824.8794 4.9299927e-09 2.4135339e-08 -4.9098909e-08 3.9753548e-08 -824.8794 0 157124 -824.8794 -824.8794 -4.400187e-08 1.4309075e-08 -1.6640848e-07 2.00938e-08 -824.8794 0 Loop time of 3.08022 on 1 procs for 1009 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 = -824.838755125 -824.879404792 -824.879404792 Force two-norm initial, final = 6.85456 1.98554e-10 Force max component initial, final = 6.61338 1.95895e-10 Final line search alpha, max atom move = 1 1.95895e-10 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3337 | 2.3337 | 2.3337 | 0.0 | 75.76 Neigh | 0.36888 | 0.36888 | 0.36888 | 0.0 | 11.98 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 3.53 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.04 Other | | 0.2675 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 223 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157124 -825.33115 -825.33115 -2028.9005 213.27521 28.728199 -6328.7049 -825.33115 0 157200 -825.38292 -825.38292 -78.050485 -102.77856 -84.757268 -46.615628 -825.38292 0 157300 -825.3842 -825.3842 -47.353837 54.946638 -83.982819 -113.02533 -825.3842 0 157400 -825.38422 -825.38422 3.9410712 -5.3204126 4.2504216 12.893204 -825.38422 0 157500 -825.38423 -825.38423 0.49456266 -3.4883456 -1.5137616 6.4857952 -825.38423 0 157600 -825.38423 -825.38423 -0.90373292 0.13543354 -1.4424291 -1.4042032 -825.38423 0 157668 -825.38423 -825.38423 -0.10236032 0.17884282 0.18107962 -0.66700341 -825.38423 0 Loop time of 2.36466 on 1 procs for 544 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 = -825.331151192 -825.384227618 -825.384227618 Force two-norm initial, final = 7.7231 0.000853051 Force max component initial, final = 7.44972 0.000785165 Final line search alpha, max atom move = 1 0.000785165 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4398 | 1.4398 | 1.4398 | 0.0 | 60.89 Neigh | 0.61535 | 0.61535 | 0.61535 | 0.0 | 26.02 Comm | 0.10095 | 0.10095 | 0.10095 | 0.0 | 4.27 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.03 Other | | 0.2078 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59418 ave 59418 max 59418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59418 Ave neighs/atom = 512.224 Neighbor list builds = 250 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157668 -825.89486 -825.89486 -2305.9963 60.147353 22.785262 -7000.9214 -825.89486 0 157700 -825.95571 -825.95571 -50.335997 -364.83009 136.95052 76.871581 -825.95571 0 157800 -825.96042 -825.96042 -114.27667 -183.00924 -72.355362 -87.465417 -825.96042 0 157900 -825.96052 -825.96052 0.26025045 6.8046066 4.1926312 -10.216486 -825.96052 0 158000 -825.96054 -825.96054 -1.9467571 -0.10611458 -4.383656 -1.3505008 -825.96054 0 158100 -825.96054 -825.96054 -0.78299548 0.78192279 -0.80662667 -2.3242826 -825.96054 0 158200 -825.96054 -825.96054 -0.0065796498 -0.01806313 0.02296176 -0.024637579 -825.96054 0 158300 -825.96054 -825.96054 -0.00019427385 -6.2292615e-05 -0.0019259239 0.001405395 -825.96054 0 158400 -825.96054 -825.96054 -5.9381445e-05 -7.0309405e-05 -6.7605211e-05 -4.0229719e-05 -825.96054 0 158466 -825.96054 -825.96054 4.279529e-08 3.2709504e-08 4.8789963e-08 4.6886404e-08 -825.96054 0 Loop time of 2.9475 on 1 procs for 798 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 = -825.894857484 -825.960538898 -825.960538898 Force two-norm initial, final = 8.53948 1.94242e-10 Force max component initial, final = 8.23657 5.73713e-11 Final line search alpha, max atom move = 1 5.73713e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2402 | 2.2402 | 2.2402 | 0.0 | 76.00 Neigh | 0.39072 | 0.39072 | 0.39072 | 0.0 | 13.26 Comm | 0.056129 | 0.056129 | 0.056129 | 0.0 | 1.90 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.03 Other | | 0.2593 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 164 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 : 158466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158466 -826.52128 -826.52128 -2486.0882 -105.06734 101.08212 -7454.2793 -826.52128 0 158500 -826.59201 -826.59201 -573.56835 -488.53341 -433.86032 -798.31133 -826.59201 0 158600 -826.59761 -826.59761 -111.64588 24.861684 -129.99448 -229.80483 -826.59761 0 158700 -826.59769 -826.59769 -7.3242519 -7.1271645 -9.5615417 -5.2840496 -826.59769 0 158800 -826.59769 -826.59769 1.4304312 5.2259736 -6.6621069 5.727427 -826.59769 0 158900 -826.59769 -826.59769 2.748789 3.1470109 3.3261936 1.7731624 -826.59769 0 159000 -826.59769 -826.59769 0.032036658 0.034837484 0.018061664 0.043210826 -826.59769 0 159100 -826.59769 -826.59769 -0.01313351 -0.0046912205 -0.00011673406 -0.034592577 -826.59769 0 159200 -826.59769 -826.59769 4.3244312e-05 9.5762131e-05 -8.90584e-05 0.00012302921 -826.59769 0 159278 -826.59769 -826.59769 1.8872629e-07 5.8421745e-07 -2.7366573e-07 2.5562715e-07 -826.59769 0 Loop time of 2.91172 on 1 procs for 812 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 = -826.521283262 -826.597692945 -826.597692945 Force two-norm initial, final = 9.09896 8.2708e-10 Force max component initial, final = 8.7648 6.86426e-10 Final line search alpha, max atom move = 1 6.86426e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0817 | 2.0817 | 2.0817 | 0.0 | 71.49 Neigh | 0.42485 | 0.42485 | 0.42485 | 0.0 | 14.59 Comm | 0.09835 | 0.09835 | 0.09835 | 0.0 | 3.38 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0029471 | 0.0029471 | 0.0029471 | 0.0 | 0.10 Other | | 0.3037 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 204 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159278 -827.19098 -827.19098 -2622.5336 -379.05418 192.73139 -7681.2779 -827.19098 0 159300 -827.26299 -827.26299 -54.539271 -980.83772 1028.425 -211.20509 -827.26299 0 159400 -827.27262 -827.27262 195.29141 143.25201 300.79536 141.82687 -827.27262 0 159500 -827.27326 -827.27326 -0.77501465 -9.2593881 0.60176663 6.3325775 -827.27326 0 159600 -827.27327 -827.27327 -2.0472484 0.56548056 -6.1193852 -0.58784053 -827.27327 0 159700 -827.27328 -827.27328 -12.268048 -4.6748611 -18.297716 -13.831566 -827.27328 0 159800 -827.27328 -827.27328 -2.5856587 -1.5091323 0.43661668 -6.6844604 -827.27328 0 159900 -827.27328 -827.27328 -0.022808104 -0.01093146 -0.022738217 -0.034754634 -827.27328 0 160000 -827.27328 -827.27328 3.5074632e-05 -0.00043932234 -0.00043326044 0.00097780667 -827.27328 0 160100 -827.27328 -827.27328 5.7037984e-08 2.3301452e-07 7.2204563e-08 -1.3410514e-07 -827.27328 0 160111 -827.27328 -827.27328 3.3256692e-08 -3.841188e-09 -5.1193488e-09 1.0873061e-07 -827.27328 0 Loop time of 2.41901 on 1 procs for 833 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.190984315 -827.273276194 -827.273276194 Force two-norm initial, final = 9.38963 2.29813e-10 Force max component initial, final = 9.02613 1.27777e-10 Final line search alpha, max atom move = 1 1.27777e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8662 | 1.8662 | 1.8662 | 0.0 | 77.15 Neigh | 0.24519 | 0.24519 | 0.24519 | 0.0 | 10.14 Comm | 0.096026 | 0.096026 | 0.096026 | 0.0 | 3.97 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.04 Other | | 0.2105 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 196 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160111 -827.86503 -827.86503 -2554.479 -690.24803 401.12641 -7374.3154 -827.86503 0 160200 -827.94144 -827.94144 440.93807 262.48049 621.83297 438.50076 -827.94144 0 160300 -827.94277 -827.94277 -2.8301362 -6.3353853 -0.35527355 -1.7997497 -827.94277 0 160400 -827.94278 -827.94278 -12.752899 -27.244064 -18.849573 7.8349403 -827.94278 0 160500 -827.94278 -827.94278 0.22429447 1.7458472 0.13281993 -1.2057837 -827.94278 0 160600 -827.94278 -827.94278 1.2985361 2.0676005 1.7941975 0.033810319 -827.94278 0 160700 -827.94278 -827.94278 0.01481924 0.0023190786 0.036745473 0.0053931695 -827.94278 0 160800 -827.94278 -827.94278 0.0044516444 0.0081286251 -0.0060446014 0.01127091 -827.94278 0 160900 -827.94278 -827.94278 -7.9528814e-06 -2.9909056e-05 1.7631698e-05 -1.1581286e-05 -827.94278 0 161000 -827.94278 -827.94278 2.4474131e-08 3.638452e-08 1.6861332e-08 2.0176542e-08 -827.94278 0 161081 -827.94278 -827.94278 1.3418066e-09 -3.6791672e-09 -1.1567814e-08 1.9272401e-08 -827.94278 0 Loop time of 3.36616 on 1 procs for 970 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 = -827.865026008 -827.942784657 -827.942784657 Force two-norm initial, final = 9.06039 2.84978e-11 Force max component initial, final = 8.66005 2.26349e-11 Final line search alpha, max atom move = 1 2.26349e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5195 | 2.5195 | 2.5195 | 0.0 | 74.85 Neigh | 0.35249 | 0.35249 | 0.35249 | 0.0 | 10.47 Comm | 0.12183 | 0.12183 | 0.12183 | 0.0 | 3.62 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0011237 | 0.0011237 | 0.0011237 | 0.0 | 0.03 Other | | 0.371 | | | 11.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 167 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161081 -828.47937 -828.47937 -2330.7063 -1090.0297 653.85684 -6555.9462 -828.47937 0 161100 -828.53089 -828.53089 43.085728 -320.05211 623.18023 -173.87094 -828.53089 0 161200 -828.53989 -828.53989 -5.2835199 13.667499 -41.57593 12.057872 -828.53989 0 161300 -828.5403 -828.5403 5.5501218 11.507853 -0.54956757 5.6920802 -828.5403 0 161400 -828.54032 -828.54032 -15.506625 -37.938224 -6.6822105 -1.8994392 -828.54032 0 161500 -828.54032 -828.54032 -0.11476979 -0.36281553 -0.15560542 0.17411159 -828.54032 0 161600 -828.54032 -828.54032 -0.074503115 -0.052834874 0.13429321 -0.30496768 -828.54032 0 161622 -828.54032 -828.54032 0.10467579 0.096130891 -0.051962728 0.2698592 -828.54032 0 Loop time of 1.74071 on 1 procs for 541 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.479371048 -828.540323716 -828.540323716 Force two-norm initial, final = 8.1486 0.000347724 Force max component initial, final = 7.69456 0.000316764 Final line search alpha, max atom move = 1 0.000316764 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1097 | 1.1097 | 1.1097 | 0.0 | 63.75 Neigh | 0.45291 | 0.45291 | 0.45291 | 0.0 | 26.02 Comm | 0.060911 | 0.060911 | 0.060911 | 0.0 | 3.50 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.03 Other | | 0.1164 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 232 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161622 -828.95242 -828.95242 -1763.3424 -1464.4877 1029.993 -4855.5325 -828.95242 0 161700 -828.98557 -828.98557 -237.15313 7.3897203 -506.06146 -212.78766 -828.98557 0 161800 -828.98616 -828.98616 4.6638244 1.1087145 5.1230253 7.7597334 -828.98616 0 161900 -828.98617 -828.98617 0.11733052 -0.42658765 1.3792427 -0.60066348 -828.98617 0 162000 -828.98617 -828.98617 -0.042687096 -0.13527895 0.19224561 -0.18502794 -828.98617 0 162100 -828.98617 -828.98617 -0.031939434 0.041494287 -0.21780142 0.080488826 -828.98617 0 162185 -828.98617 -828.98617 0.11254711 0.14919536 0.066319912 0.12212607 -828.98617 0 Loop time of 1.76336 on 1 procs for 563 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 = -828.952422974 -828.986171913 -828.986171913 Force two-norm initial, final = 6.30117 0.000248479 Force max component initial, final = 5.69598 0.000174968 Final line search alpha, max atom move = 1 0.000174968 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.326 | 1.326 | 1.326 | 0.0 | 75.20 Neigh | 0.24616 | 0.24616 | 0.24616 | 0.0 | 13.96 Comm | 0.055589 | 0.055589 | 0.055589 | 0.0 | 3.15 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.04 Other | | 0.1348 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 136 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 : 162185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162185 -829.2102 -829.2102 -1021.3088 -1804.6188 1379.427 -2638.7346 -829.2102 0 162200 -829.21814 -829.21814 -65.436406 -173.41955 40.515562 -63.405232 -829.21814 0 162300 -829.2198 -829.2198 -27.63289 -58.250185 -65.022774 40.37429 -829.2198 0 162400 -829.21984 -829.21984 1.6605611 -6.0745116 8.6749951 2.3811998 -829.21984 0 162500 -829.21984 -829.21984 0.21132268 -2.5443588 2.8933353 0.28499157 -829.21984 0 162600 -829.21984 -829.21984 0.70799009 2.2311647 -0.66554432 0.55834986 -829.21984 0 162700 -829.21984 -829.21984 0.0058227973 0.028168763 0.059351648 -0.070052019 -829.21984 0 162800 -829.21984 -829.21984 0.012149561 0.06650287 0.0051428798 -0.035197067 -829.21984 0 162900 -829.21984 -829.21984 0.010987478 0.018338709 0.0019971723 0.012626554 -829.21984 0 163000 -829.21984 -829.21984 3.394011e-06 -7.1663359e-06 -1.732609e-06 1.9080978e-05 -829.21984 0 163060 -829.21984 -829.21984 -3.3218e-08 -1.4452192e-07 5.6518141e-09 3.9216104e-08 -829.21984 0 Loop time of 2.92864 on 1 procs for 875 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 = -829.210201542 -829.219841389 -829.219841389 Force two-norm initial, final = 4.18221 1.77198e-10 Force max component initial, final = 3.09438 1.69475e-10 Final line search alpha, max atom move = 1 1.69475e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1154 | 2.1154 | 2.1154 | 0.0 | 72.23 Neigh | 0.41425 | 0.41425 | 0.41425 | 0.0 | 14.14 Comm | 0.098388 | 0.098388 | 0.098388 | 0.0 | 3.36 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.04 Other | | 0.2993 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 148 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 : 163060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163060 -829.23091 -829.23091 -59.854124 -1820.5991 1741.9254 -100.88875 -829.23091 0 163100 -829.23143 -829.23143 4.7111139 4.8994125 -4.5399816 13.773911 -829.23143 0 163200 -829.23143 -829.23143 0.55824732 0.60351946 -0.037934668 1.1091572 -829.23143 0 163300 -829.23143 -829.23143 0.058445988 -0.21876577 0.29421316 0.09989057 -829.23143 0 163400 -829.23143 -829.23143 0.018828955 0.057021149 0.070686835 -0.07122112 -829.23143 0 163500 -829.23143 -829.23143 -0.00028880252 -0.00033166106 9.8886912e-05 -0.0006336334 -829.23143 0 163508 -829.23143 -829.23143 -0.0063277126 -0.0053754451 -0.0084628969 -0.0051447958 -829.23143 0 Loop time of 1.36808 on 1 procs for 448 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 = -829.230908267 -829.231430585 -829.231430585 Force two-norm initial, final = 2.95682 1.32372e-05 Force max component initial, final = 2.13457 9.91985e-06 Final line search alpha, max atom move = 1 9.91985e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 83.28 Neigh | 0.047211 | 0.047211 | 0.047211 | 0.0 | 3.45 Comm | 0.053218 | 0.053218 | 0.053218 | 0.0 | 3.89 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.03 Other | | 0.1277 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 163508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163508 -829.01437 -829.01437 967.33236 195.91974 189.52861 2516.5487 -829.01437 0 163600 -829.02211 -829.02211 76.161607 49.903848 72.704935 105.87604 -829.02211 0 163700 -829.02219 -829.02219 2.0636134 0.60377958 3.0653274 2.5217332 -829.02219 0 163800 -829.02219 -829.02219 -1.6984008 -0.33268474 1.5928297 -6.3553474 -829.02219 0 163900 -829.0222 -829.0222 0.53970228 -0.33436416 2.1249528 -0.1714818 -829.0222 0 163915 -829.0222 -829.0222 -0.10587725 -0.084024039 -0.17240842 -0.061199308 -829.0222 0 Loop time of 1.52941 on 1 procs for 407 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 = -829.014368742 -829.022195046 -829.022195046 Force two-norm initial, final = 3.09402 0.000357778 Force max component initial, final = 2.95051 0.000202177 Final line search alpha, max atom move = 1 0.000202177 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0454 | 1.0454 | 1.0454 | 0.0 | 68.35 Neigh | 0.34047 | 0.34047 | 0.34047 | 0.0 | 22.26 Comm | 0.039201 | 0.039201 | 0.039201 | 0.0 | 2.56 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.03 Other | | 0.1038 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 163915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163915 -828.80852 -828.80852 892.13912 -1572.525 1764.4577 2484.4847 -828.80852 0 164000 -828.81659 -828.81659 65.607102 129.95769 90.120327 -23.256711 -828.81659 0 164100 -828.81667 -828.81667 -0.70828369 -0.63172472 -0.40581684 -1.0873095 -828.81667 0 164200 -828.81667 -828.81667 -0.42449956 -0.20287073 -0.85311484 -0.2175131 -828.81667 0 164300 -828.81667 -828.81667 0.02042023 -0.37843715 0.26444079 0.17525705 -828.81667 0 164400 -828.81667 -828.81667 -0.010116598 0.0011954027 -0.018036685 -0.013508511 -828.81667 0 164429 -828.81667 -828.81667 -0.013413528 -0.023374844 -0.019256515 0.0023907745 -828.81667 0 Loop time of 1.83827 on 1 procs for 514 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 = -828.808518708 -828.816674764 -828.816674764 Force two-norm initial, final = 4.11572 3.57568e-05 Force max component initial, final = 2.9134 2.74212e-05 Final line search alpha, max atom move = 1 2.74212e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3306 | 1.3306 | 1.3306 | 0.0 | 72.38 Neigh | 0.28531 | 0.28531 | 0.28531 | 0.0 | 15.52 Comm | 0.068369 | 0.068369 | 0.068369 | 0.0 | 3.72 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.03 Other | | 0.1533 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 133 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 : 164429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164429 -828.5093 -828.5093 1290.8996 -1392.5129 1691.3072 3573.9045 -828.5093 0 164500 -828.52484 -828.52484 -3.3440487 -60.534006 -114.52493 165.02679 -828.52484 0 164600 -828.52516 -828.52516 0.78731493 5.1403388 19.389958 -22.168352 -828.52516 0 164700 -828.52517 -828.52517 1.9660192 -3.1288687 9.3022593 -0.27533295 -828.52517 0 164800 -828.52517 -828.52517 0.35018368 0.06016216 0.90341066 0.086978209 -828.52517 0 164900 -828.52517 -828.52517 -0.075757186 0.16721891 -0.31782874 -0.076661723 -828.52517 0 165000 -828.52517 -828.52517 -0.030230591 -0.020689372 0.18534777 -0.25535017 -828.52517 0 165100 -828.52517 -828.52517 0.20082885 0.10867208 0.1712884 0.32252606 -828.52517 0 165200 -828.52517 -828.52517 0.0012522061 0.0012020551 0.00086372049 0.0016908427 -828.52517 0 165300 -828.52517 -828.52517 3.3204274e-05 0.000309847 -0.00012830403 -8.1930145e-05 -828.52517 0 165400 -828.52517 -828.52517 3.322959e-07 -3.2410705e-06 3.2122115e-06 1.0257468e-06 -828.52517 0 165435 -828.52517 -828.52517 4.9186901e-08 5.0020534e-08 9.5806831e-08 1.7333366e-09 -828.52517 0 Loop time of 3.41997 on 1 procs for 1006 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.509297315 -828.525171357 -828.525171357 Force two-norm initial, final = 5.07422 1.35921e-10 Force max component initial, final = 4.19157 1.12375e-10 Final line search alpha, max atom move = 1 1.12375e-10 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6168 | 2.6168 | 2.6168 | 0.0 | 76.52 Neigh | 0.37222 | 0.37222 | 0.37222 | 0.0 | 10.88 Comm | 0.13036 | 0.13036 | 0.13036 | 0.0 | 3.81 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.03 Other | | 0.2992 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165435 -828.19307 -828.19307 1433.7411 -1153.6031 1535.6158 3919.2106 -828.19307 0 165500 -828.21093 -828.21093 181.74537 40.531213 285.46076 219.24414 -828.21093 0 165600 -828.21147 -828.21147 -2.6474582 2.3782131 -2.6204327 -7.7001549 -828.21147 0 165700 -828.21148 -828.21148 -0.667846 -5.0108113 6.1265016 -3.1192283 -828.21148 0 165800 -828.21148 -828.21148 0.18430155 0.12004488 0.65542695 -0.22256717 -828.21148 0 165900 -828.21148 -828.21148 0.28218435 0.47641035 0.24004743 0.13009526 -828.21148 0 166000 -828.21148 -828.21148 0.061697606 0.024239903 0.27945768 -0.11860477 -828.21148 0 166100 -828.21148 -828.21148 -0.052274061 0.051263793 0.19302475 -0.40111072 -828.21148 0 166200 -828.21148 -828.21148 -0.0012729759 -0.01281842 -0.02577326 0.034772752 -828.21148 0 166204 -828.21148 -828.21148 -0.00078028389 0.0054470285 0.0039519298 -0.01173981 -828.21148 0 Loop time of 2.4151 on 1 procs for 769 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 = -828.19307159 -828.211476457 -828.211476457 Force two-norm initial, final = 5.29772 3.92086e-05 Force max component initial, final = 4.59762 1.37712e-05 Final line search alpha, max atom move = 1 1.37712e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8195 | 1.8195 | 1.8195 | 0.0 | 75.34 Neigh | 0.33571 | 0.33571 | 0.33571 | 0.0 | 13.90 Comm | 0.058059 | 0.058059 | 0.058059 | 0.0 | 2.40 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.03 Other | | 0.2009 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 186 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166204 -827.90273 -827.90273 1325.557 -961.21039 1278.2732 3659.6083 -827.90273 0 166300 -827.91843 -827.91843 21.357934 -46.805582 174.3502 -63.470817 -827.91843 0 166400 -827.9187 -827.9187 -1.9604117 1.365468 3.2983464 -10.545049 -827.9187 0 166500 -827.9187 -827.9187 0.48672884 1.3197866 -1.1178465 1.2582464 -827.9187 0 166600 -827.9187 -827.9187 -0.028693781 -0.056334388 -0.016493935 -0.013253021 -827.9187 0 166700 -827.9187 -827.9187 0.001776603 0.011188811 0.14322743 -0.14908643 -827.9187 0 166800 -827.9187 -827.9187 -1.3918653e-05 -8.881975e-05 -0.00010502771 0.00015209151 -827.9187 0 166900 -827.9187 -827.9187 1.081066e-05 4.9289532e-05 -1.3304189e-05 -3.5533624e-06 -827.9187 0 166940 -827.9187 -827.9187 2.8801801e-07 -7.7129579e-07 8.3322765e-06 -6.6969267e-06 -827.9187 0 Loop time of 1.62462 on 1 procs for 736 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 = -827.902727448 -827.918702404 -827.918702404 Force two-norm initial, final = 4.85485 1.26079e-08 Force max component initial, final = 4.29421 9.77894e-09 Final line search alpha, max atom move = 1 9.77894e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2565 | 1.2565 | 1.2565 | 0.0 | 77.34 Neigh | 0.17334 | 0.17334 | 0.17334 | 0.0 | 10.67 Comm | 0.04699 | 0.04699 | 0.04699 | 0.0 | 2.89 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.05 Other | | 0.1468 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 151 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 : 166940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166940 -827.66145 -827.66145 1131.9325 -707.26119 1019.2022 3083.8566 -827.66145 0 167000 -827.67255 -827.67255 -3.343541 141.22634 -133.95902 -17.297943 -827.67255 0 167100 -827.67286 -827.67286 0.86639432 1.2414956 -0.23595414 1.5936416 -827.67286 0 167200 -827.67286 -827.67286 -0.3336809 0.75409798 -0.17894618 -1.5761945 -827.67286 0 167300 -827.67286 -827.67286 -0.12041069 -0.48291963 -0.63021415 0.7519017 -827.67286 0 167400 -827.67286 -827.67286 -0.056610363 -0.42118728 0.1661363 0.085219898 -827.67286 0 167500 -827.67286 -827.67286 0.12224983 -0.00035941738 0.27270792 0.094400997 -827.67286 0 167600 -827.67286 -827.67286 -0.085147028 -0.14557445 -0.13595512 0.026088492 -827.67286 0 167700 -827.67286 -827.67286 -0.00043386288 -0.00040519599 -0.00033417346 -0.00056221921 -827.67286 0 167800 -827.67286 -827.67286 1.4743381e-07 1.8143292e-06 2.194296e-06 -3.5663237e-06 -827.67286 0 167900 -827.67286 -827.67286 -4.5598204e-08 -6.9638278e-08 -3.8021839e-08 -2.9134496e-08 -827.67286 0 167936 -827.67286 -827.67286 1.0275874e-08 1.6598059e-08 -2.4023393e-08 3.8252957e-08 -827.67286 0 Loop time of 2.89289 on 1 procs for 996 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 = -827.661448039 -827.672862593 -827.672862593 Force two-norm initial, final = 4.04322 6.08561e-11 Force max component initial, final = 3.61951 4.4896e-11 Final line search alpha, max atom move = 1 4.4896e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0495 | 2.0495 | 2.0495 | 0.0 | 70.85 Neigh | 0.36976 | 0.36976 | 0.36976 | 0.0 | 12.78 Comm | 0.13458 | 0.13458 | 0.13458 | 0.0 | 4.65 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.04 Other | | 0.3377 | | | 11.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167936 -827.48207 -827.48207 839.97831 -507.94585 712.75185 2315.1289 -827.48207 0 168000 -827.48828 -827.48828 17.03434 37.073216 0.67632144 13.353482 -827.48828 0 168100 -827.48846 -827.48846 -28.441526 -7.4758046 -58.001417 -19.847357 -827.48846 0 168200 -827.48846 -827.48846 0.56671105 2.5544302 -0.041700742 -0.81259627 -827.48846 0 168300 -827.48846 -827.48846 -0.48653695 -0.60229221 -0.36018825 -0.4971304 -827.48846 0 168400 -827.48846 -827.48846 0.0034514806 0.0014174412 -0.0037926781 0.012729679 -827.48846 0 168500 -827.48846 -827.48846 0.00017065219 0.0014302743 -0.0023388681 0.0014205503 -827.48846 0 168600 -827.48846 -827.48846 0.00046343528 0.00021690767 0.00034937078 0.0008240274 -827.48846 0 168700 -827.48846 -827.48846 1.9195134e-06 2.0369769e-05 -2.5616483e-05 1.1005254e-05 -827.48846 0 168743 -827.48846 -827.48846 -4.6965285e-07 -5.5764519e-07 -3.5242835e-07 -4.98885e-07 -827.48846 0 Loop time of 2.95223 on 1 procs for 807 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 = -827.482068844 -827.488464053 -827.488464053 Force two-norm initial, final = 3.01114 1.17537e-09 Force max component initial, final = 2.71785 6.54785e-10 Final line search alpha, max atom move = 1 6.54785e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1466 | 2.1466 | 2.1466 | 0.0 | 72.71 Neigh | 0.33935 | 0.33935 | 0.33935 | 0.0 | 11.49 Comm | 0.16949 | 0.16949 | 0.16949 | 0.0 | 5.74 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.03 Other | | 0.2957 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 153 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 : 168743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168743 -827.37023 -827.37023 515.74081 -324.2745 427.56985 1443.9271 -827.37023 0 168800 -827.37267 -827.37267 -19.944083 -7.3066462 -37.779559 -14.746043 -827.37267 0 168900 -827.37275 -827.37275 -1.4521706 -3.9370124 -1.2276991 0.80819988 -827.37275 0 169000 -827.37276 -827.37276 -0.12694178 -0.070499231 -0.17389475 -0.13643136 -827.37276 0 169100 -827.37276 -827.37276 0.032359345 0.092390964 0.10050504 -0.095817965 -827.37276 0 169200 -827.37276 -827.37276 -0.37752048 -0.36522373 -0.48466018 -0.28267752 -827.37276 0 169300 -827.37276 -827.37276 -0.018206121 -0.13862672 -0.064283334 0.1482917 -827.37276 0 169400 -827.37276 -827.37276 -0.054742837 -0.016482493 -0.087646592 -0.060099427 -827.37276 0 169500 -827.37276 -827.37276 -4.4368155e-05 0.00010149621 0.00019125864 -0.00042585931 -827.37276 0 169600 -827.37276 -827.37276 -5.4589128e-06 -6.298469e-06 -4.3487953e-06 -5.7294739e-06 -827.37276 0 169700 -827.37276 -827.37276 2.1956635e-07 4.0123589e-07 9.5656757e-09 2.4789748e-07 -827.37276 0 169758 -827.37276 -827.37276 -3.1743086e-08 -4.2106557e-08 -1.1297664e-08 -4.1825038e-08 -827.37276 0 Loop time of 3.60233 on 1 procs for 1015 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 = -827.370233201 -827.372755752 -827.372755752 Force two-norm initial, final = 1.87449 9.04027e-11 Force max component initial, final = 1.69538 4.94455e-11 Final line search alpha, max atom move = 1 4.94455e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8486 | 2.8486 | 2.8486 | 0.0 | 79.08 Neigh | 0.24339 | 0.24339 | 0.24339 | 0.0 | 6.76 Comm | 0.16412 | 0.16412 | 0.16412 | 0.0 | 4.56 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.03 Other | | 0.3447 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169758 -827.32881 -827.32881 197.14422 -116.50649 161.22135 546.71778 -827.32881 0 169800 -827.32915 -827.32915 45.197065 70.458279 91.463048 -26.330133 -827.32915 0 169900 -827.32917 -827.32917 20.235815 12.141879 32.471265 16.094303 -827.32917 0 170000 -827.32917 -827.32917 -0.039702627 -0.17969759 0.14034286 -0.07975315 -827.32917 0 170100 -827.32917 -827.32917 -0.023709954 -0.035613693 -0.02251174 -0.01300443 -827.32917 0 170200 -827.32917 -827.32917 1.0154147e-07 -7.1120725e-06 1.2640344e-05 -5.223647e-06 -827.32917 0 170300 -827.32917 -827.32917 -3.8638048e-07 -5.4018017e-07 -3.2004188e-07 -2.9891941e-07 -827.32917 0 170350 -827.32917 -827.32917 -4.6312702e-08 -2.853196e-08 -3.8669836e-08 -7.1736311e-08 -827.32917 0 Loop time of 1.94853 on 1 procs for 592 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 = -827.328805641 -827.329174469 -827.329174469 Force two-norm initial, final = 0.708263 1.43706e-10 Force max component initial, final = 0.641991 8.4237e-11 Final line search alpha, max atom move = 1 8.4237e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5022 | 1.5022 | 1.5022 | 0.0 | 77.09 Neigh | 0.1986 | 0.1986 | 0.1986 | 0.0 | 10.19 Comm | 0.067531 | 0.067531 | 0.067531 | 0.0 | 3.47 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.04 Other | | 0.1793 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 170350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170350 -827.35833 -827.35833 -96.40904 84.000677 -56.533607 -316.69419 -827.35833 0 170400 -827.35846 -827.35846 -37.156022 -11.092198 -19.948055 -80.427814 -827.35846 0 170500 -827.35846 -827.35846 -0.12737047 2.4776953 -1.7573593 -1.1024475 -827.35846 0 170600 -827.35846 -827.35846 -0.58224667 -0.65378032 -0.34499429 -0.74796541 -827.35846 0 170700 -827.35846 -827.35846 0.0171692 -0.047381414 0.035090929 0.063798085 -827.35846 0 170800 -827.35846 -827.35846 0.00018415405 1.686903e-05 -0.00010918167 0.00064477479 -827.35846 0 170900 -827.35846 -827.35846 -8.605409e-08 2.1505702e-07 -8.8270088e-07 4.0948159e-07 -827.35846 0 Loop time of 1.32606 on 1 procs for 550 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 = -827.358325907 -827.358462926 -827.358462926 Force two-norm initial, final = 0.406906 1.27879e-09 Force max component initial, final = 0.371897 1.03654e-09 Final line search alpha, max atom move = 1 1.03654e-09 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 82.96 Neigh | 0.062969 | 0.062969 | 0.062969 | 0.0 | 4.75 Comm | 0.044126 | 0.044126 | 0.044126 | 0.0 | 3.33 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.05 Other | | 0.1181 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 170900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170900 -827.45853 -827.45853 -459.12963 233.13886 -369.44496 -1241.0828 -827.45853 0 171000 -827.46039 -827.46039 -2.2359196 2.0586112 -7.37466 -1.3917102 -827.46039 0 171100 -827.4604 -827.4604 0.38949155 0.35801186 0.42996898 0.3804938 -827.4604 0 171200 -827.4604 -827.4604 -0.70020468 0.24356348 0.040726163 -2.3849037 -827.4604 0 171300 -827.4604 -827.4604 0.00430152 -0.025670192 0.00082780172 0.03774695 -827.4604 0 171343 -827.4604 -827.4604 -0.00044022089 0.0057776314 -0.011607952 0.0045096577 -827.4604 0 Loop time of 0.964947 on 1 procs for 443 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 = -827.458527666 -827.460400407 -827.460400407 Force two-norm initial, final = 1.59841 2.04952e-05 Force max component initial, final = 1.45739 1.36299e-05 Final line search alpha, max atom move = 1 1.36299e-05 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72527 | 0.72527 | 0.72527 | 0.0 | 75.16 Neigh | 0.10287 | 0.10287 | 0.10287 | 0.0 | 10.66 Comm | 0.04173 | 0.04173 | 0.04173 | 0.0 | 4.32 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.05 Other | | 0.09448 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 90 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171343 -827.62692 -827.62692 -708.9962 483.5021 -605.96464 -2004.5261 -827.62692 0 171400 -827.6319 -827.6319 29.167894 54.093036 10.792147 22.618499 -827.6319 0 171500 -827.63209 -827.63209 -0.35943915 0.3917249 1.8638896 -3.333932 -827.63209 0 171600 -827.63209 -827.63209 1.8745586 8.9422277 -0.41741761 -2.9011341 -827.63209 0 171700 -827.63209 -827.63209 0.040082939 0.058792678 0.01355211 0.047904027 -827.63209 0 171800 -827.63209 -827.63209 -0.00017558116 0.0002993945 -0.00084697413 2.0836158e-05 -827.63209 0 171900 -827.63209 -827.63209 6.7160274e-07 1.5249209e-06 1.4939799e-06 -1.0040925e-06 -827.63209 0 172000 -827.63209 -827.63209 -1.4199927e-07 -2.667089e-07 4.7758757e-07 -6.3687649e-07 -827.63209 0 172039 -827.63209 -827.63209 8.8075008e-09 1.7145024e-08 1.2082642e-08 -2.805163e-09 -827.63209 0 Loop time of 2.43723 on 1 procs for 696 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 = -827.626921905 -827.632090375 -827.632090375 Force two-norm initial, final = 2.61379 4.26941e-11 Force max component initial, final = 2.35367 2.01274e-11 Final line search alpha, max atom move = 1 2.01274e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8397 | 1.8397 | 1.8397 | 0.0 | 75.48 Neigh | 0.28794 | 0.28794 | 0.28794 | 0.0 | 11.81 Comm | 0.098952 | 0.098952 | 0.098952 | 0.0 | 4.06 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.03 Other | | 0.2096 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172039 -827.85746 -827.85746 -996.47066 608.35767 -862.10746 -2735.6622 -827.85746 0 172100 -827.86671 -827.86671 -26.134459 -40.156175 -12.980262 -25.266939 -827.86671 0 172200 -827.86714 -827.86714 -29.151519 -26.092839 -40.941062 -20.420658 -827.86714 0 172300 -827.86715 -827.86715 -0.90434349 -0.38601963 -0.80837609 -1.5186348 -827.86715 0 172400 -827.86715 -827.86715 1.4086418 1.4303929 1.4348479 1.3606846 -827.86715 0 172500 -827.86715 -827.86715 0.10635271 -0.068464211 0.49774408 -0.11022175 -827.86715 0 172600 -827.86715 -827.86715 -0.16832598 0.040328879 -0.38433548 -0.16097134 -827.86715 0 172700 -827.86715 -827.86715 -0.076667327 0.41450539 -0.42145458 -0.22305279 -827.86715 0 172800 -827.86715 -827.86715 0.13581417 0.19301686 0.092074806 0.12235083 -827.86715 0 172900 -827.86715 -827.86715 -0.012657082 -0.017327052 -0.0069025522 -0.013741642 -827.86715 0 173000 -827.86715 -827.86715 -3.9980168e-05 0.00013050654 -7.6389314e-05 -0.00017405773 -827.86715 0 173100 -827.86715 -827.86715 -3.9350833e-06 6.3655588e-06 3.7963228e-06 -2.1967132e-05 -827.86715 0 173118 -827.86715 -827.86715 2.1423827e-07 1.12918e-06 -5.1542598e-08 -4.3492263e-07 -827.86715 0 Loop time of 3.76687 on 1 procs for 1079 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 = -827.857458395 -827.867147142 -827.867147142 Force two-norm initial, final = 3.56423 4.51772e-09 Force max component initial, final = 3.21168 1.32531e-09 Final line search alpha, max atom move = 1 1.32531e-09 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9397 | 2.9397 | 2.9397 | 0.0 | 78.04 Neigh | 0.38915 | 0.38915 | 0.38915 | 0.0 | 10.33 Comm | 0.18476 | 0.18476 | 0.18476 | 0.0 | 4.90 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.001225 | 0.001225 | 0.001225 | 0.0 | 0.03 Other | | 0.2517 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 176 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173118 -828.13913 -828.13913 -1173.8125 819.21395 -1093.0916 -3247.56 -828.13913 0 173200 -828.15307 -828.15307 -139.88734 -239.64208 29.387542 -209.40748 -828.15307 0 173300 -828.15331 -828.15331 2.9449169 24.252944 -5.4531428 -9.96505 -828.15331 0 173400 -828.15331 -828.15331 0.99485795 2.5809294 6.4246271 -6.0209827 -828.15331 0 173500 -828.15331 -828.15331 0.10830397 0.22695818 0.22044649 -0.12249277 -828.15331 0 173600 -828.15331 -828.15331 0.24737047 0.20032198 0.30668755 0.23510189 -828.15331 0 173700 -828.15331 -828.15331 -0.009397913 0.022733191 0.012708217 -0.063635148 -828.15331 0 173800 -828.15331 -828.15331 0.00079951337 0.011999463 -0.0029559904 -0.0066449326 -828.15331 0 173900 -828.15331 -828.15331 -1.0518336e-06 -5.2267387e-07 -4.6022282e-07 -2.1726043e-06 -828.15331 0 173986 -828.15331 -828.15331 1.5115209e-07 -3.7141914e-07 3.6102357e-07 4.6385185e-07 -828.15331 0 Loop time of 3.53455 on 1 procs for 868 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.139133249 -828.153312238 -828.153312238 Force two-norm initial, final = 4.28239 8.1995e-10 Force max component initial, final = 3.81187 5.44476e-10 Final line search alpha, max atom move = 1 5.44476e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5934 | 2.5934 | 2.5934 | 0.0 | 73.37 Neigh | 0.41191 | 0.41191 | 0.41191 | 0.0 | 11.65 Comm | 0.15893 | 0.15893 | 0.15893 | 0.0 | 4.50 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.03 Other | | 0.369 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 152 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173986 -828.45057 -828.45057 -1300.0495 995.15108 -1321.5201 -3573.7794 -828.45057 0 174000 -828.46447 -828.46447 17.779328 123.30114 285.54775 -355.5109 -828.46447 0 174100 -828.46755 -828.46755 -47.430217 -52.062934 -158.31951 68.091794 -828.46755 0 174200 -828.46759 -828.46759 4.0715941 5.7364146 6.1335259 0.34484177 -828.46759 0 174300 -828.4676 -828.4676 0.036156213 1.0853258 1.3879504 -2.3648076 -828.4676 0 174400 -828.4676 -828.4676 -2.3778824 -4.2342819 -3.1096848 0.21031948 -828.4676 0 174500 -828.4676 -828.4676 0.31350985 0.33706377 0.080727336 0.52273845 -828.4676 0 174600 -828.4676 -828.4676 -0.039158361 -0.023589614 -0.1424862 0.048600734 -828.4676 0 174610 -828.4676 -828.4676 -0.041814492 -0.0091468338 -0.060078446 -0.056218197 -828.4676 0 Loop time of 2.73142 on 1 procs for 624 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 = -828.450565946 -828.467596811 -828.467596811 Force two-norm initial, final = 4.77841 0.000111211 Force max component initial, final = 4.19375 7.04885e-05 Final line search alpha, max atom move = 1 7.04885e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9334 | 1.9334 | 1.9334 | 0.0 | 70.79 Neigh | 0.45361 | 0.45361 | 0.45361 | 0.0 | 16.61 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 4.52 Output | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.03 Other | | 0.2195 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174610 -828.75493 -828.75493 -1238.4316 1219.6038 -1510.1129 -3424.7857 -828.75493 0 174700 -828.77072 -828.77072 14.276111 15.02358 -2.9901378 30.79489 -828.77072 0 174800 -828.77085 -828.77085 -2.9327377 24.357286 -17.518046 -15.637453 -828.77085 0 174900 -828.77085 -828.77085 0.7649281 -1.9072039 0.99315176 3.2088365 -828.77085 0 175000 -828.77085 -828.77085 -0.097831832 0.14982075 -0.11169045 -0.3316258 -828.77085 0 175100 -828.77085 -828.77085 0.013347515 -0.013273543 -0.017705113 0.0710212 -828.77085 0 175171 -828.77085 -828.77085 -0.0070491924 -0.0032443461 -0.01649636 -0.0014068711 -828.77085 0 Loop time of 2.27005 on 1 procs for 561 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 = -828.754932416 -828.7708519 -828.7708519 Force two-norm initial, final = 4.76498 2.04602e-05 Force max component initial, final = 4.01786 1.93509e-05 Final line search alpha, max atom move = 1 1.93509e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5846 | 1.5846 | 1.5846 | 0.0 | 69.80 Neigh | 0.44636 | 0.44636 | 0.44636 | 0.0 | 19.66 Comm | 0.076683 | 0.076683 | 0.076683 | 0.0 | 3.38 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.03 Other | | 0.1616 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 165 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175171 -828.99398 -828.99398 -937.23347 1426.4661 -1633.6051 -2604.5614 -828.99398 0 175200 -829.00281 -829.00281 -157.34862 -411.16299 11.157486 -72.040351 -829.00281 0 175300 -829.00354 -829.00354 -17.527026 -145.96352 -2.7877782 96.17022 -829.00354 0 175400 -829.00364 -829.00364 10.622201 10.415124 1.2169543 20.234526 -829.00364 0 175500 -829.00364 -829.00364 -1.9569479 3.1488051 -4.089435 -4.9302139 -829.00364 0 175600 -829.00364 -829.00364 0.49833949 2.0257984 -3.0388077 2.5080277 -829.00364 0 175700 -829.00364 -829.00364 0.056733544 -0.1442845 0.27911447 0.035370661 -829.00364 0 175800 -829.00364 -829.00364 0.024136975 0.047606353 0.022331298 0.0024732736 -829.00364 0 175900 -829.00364 -829.00364 -0.0016747619 -0.0096051047 -0.007787771 0.01236859 -829.00364 0 176000 -829.00364 -829.00364 -1.2351292e-06 -5.4662453e-06 -5.6432677e-07 2.3251844e-06 -829.00364 0 176100 -829.00364 -829.00364 -4.0386594e-08 -4.7063534e-08 2.4132713e-07 -3.1542337e-07 -829.00364 0 176200 -829.00364 -829.00364 -3.4596852e-08 -2.8140487e-08 -4.5126139e-08 -3.0523929e-08 -829.00364 0 176261 -829.00364 -829.00364 7.1904927e-09 -2.7744934e-09 3.3193426e-08 -8.8474542e-09 -829.00364 0 Loop time of 2.32408 on 1 procs for 1090 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 = -828.993979677 -829.003640499 -829.003640499 Force two-norm initial, final = 4.07869 4.18616e-11 Force max component initial, final = 3.05486 3.89321e-11 Final line search alpha, max atom move = 1 3.89321e-11 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7129 | 1.7129 | 1.7129 | 0.0 | 73.70 Neigh | 0.25712 | 0.25712 | 0.25712 | 0.0 | 11.06 Comm | 0.096853 | 0.096853 | 0.096853 | 0.0 | 4.17 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.06 Other | | 0.2556 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 230 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176261 -829.09085 -829.09085 -347.71342 1625.208 -1633.4845 -1034.8638 -829.09085 0 176300 -829.09266 -829.09266 -87.84053 -75.797461 -154.2881 -33.436031 -829.09266 0 176400 -829.09274 -829.09274 9.6839677 5.1582639 13.581284 10.312355 -829.09274 0 176500 -829.09274 -829.09274 -0.033864238 -0.18458494 0.29914658 -0.21615436 -829.09274 0 176600 -829.09274 -829.09274 -0.075795067 -0.10817852 -0.026590954 -0.092615724 -829.09274 0 176700 -829.09274 -829.09274 5.6539835e-05 0.00024992967 -0.00015727409 7.6963924e-05 -829.09274 0 176800 -829.09274 -829.09274 4.5220396e-08 -6.7787219e-09 5.3405599e-09 1.3709935e-07 -829.09274 0 176835 -829.09274 -829.09274 -9.8637737e-08 -1.4855697e-07 -2.2990323e-07 8.2546988e-08 -829.09274 0 Loop time of 1.40298 on 1 procs for 574 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 = -829.090850937 -829.09274338 -829.09274338 Force two-norm initial, final = 2.98457 3.38157e-10 Force max component initial, final = 1.91555 2.69643e-10 Final line search alpha, max atom move = 1 2.69643e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 74.74 Neigh | 0.18792 | 0.18792 | 0.18792 | 0.0 | 13.39 Comm | 0.05288 | 0.05288 | 0.05288 | 0.0 | 3.77 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.1127 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 136 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 : 176835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176835 -828.97257 -828.97257 512.97451 1697.4807 -1498.6195 1340.0623 -828.97257 0 176900 -828.9752 -828.9752 -0.68287806 37.133248 -43.391487 4.2096043 -828.9752 0 177000 -828.97524 -828.97524 0.74578989 -0.234064 2.0818443 0.3895894 -828.97524 0 177100 -828.97524 -828.97524 0.011145469 -0.42729948 0.72584731 -0.26511141 -828.97524 0 177200 -828.97524 -828.97524 -0.088027315 -0.2246479 -0.087890665 0.048456621 -828.97524 0 177300 -828.97524 -828.97524 0.020224797 -0.001953768 0.031267202 0.031360956 -828.97524 0 177324 -828.97524 -828.97524 -0.0024270229 -0.0032522753 -0.0015909391 -0.0024378544 -828.97524 0 Loop time of 1.20559 on 1 procs for 489 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 = -828.972570496 -828.975240022 -828.975240022 Force two-norm initial, final = 3.12135 6.40154e-06 Force max component initial, final = 1.99047 3.81324e-06 Final line search alpha, max atom move = 1 3.81324e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9352 | 0.9352 | 0.9352 | 0.0 | 77.57 Neigh | 0.14465 | 0.14465 | 0.14465 | 0.0 | 12.00 Comm | 0.04503 | 0.04503 | 0.04503 | 0.0 | 3.74 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.05 Other | | 0.08003 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 177324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177324 -828.61226 -828.61226 1544.5551 1625.9736 -1212.8921 4220.5838 -828.61226 0 177400 -828.63329 -828.63329 -6.6074486 -9.5125229 25.160447 -35.47027 -828.63329 0 177500 -828.63373 -828.63373 2.0533161 3.2806693 4.594662 -1.7153831 -828.63373 0 177600 -828.63374 -828.63374 0.4364686 -6.4719529 6.4325868 1.3487719 -828.63374 0 177700 -828.63374 -828.63374 -0.052079293 0.071895844 -0.21958468 -0.0085490416 -828.63374 0 177800 -828.63374 -828.63374 0.0032876364 -0.014441579 0.010328902 0.013975586 -828.63374 0 177857 -828.63374 -828.63374 -0.016297128 -0.019311305 -0.047902823 0.018322744 -828.63374 0 Loop time of 1.67963 on 1 procs for 533 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 = -828.612260071 -828.633738971 -828.633738971 Force two-norm initial, final = 5.68448 6.5605e-05 Force max component initial, final = 4.94951 5.62006e-05 Final line search alpha, max atom move = 1 5.62006e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 70.58 Neigh | 0.26385 | 0.26385 | 0.26385 | 0.0 | 15.71 Comm | 0.071498 | 0.071498 | 0.071498 | 0.0 | 4.26 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.04 Other | | 0.158 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177857 -828.05729 -828.05729 2420.8021 1361.9343 -866.12639 6766.5985 -828.05729 0 177900 -828.10707 -828.10707 -21.619281 137.65916 -248.24887 45.731866 -828.10707 0 178000 -828.10961 -828.10961 -5.7964882 -7.4639231 -1.0754395 -8.8501021 -828.10961 0 178100 -828.10968 -828.10968 0.31301367 2.0036027 0.058304183 -1.1228659 -828.10968 0 178200 -828.10968 -828.10968 -0.026210608 -3.7124567 2.75002 0.88380495 -828.10968 0 178300 -828.10968 -828.10968 0.36357767 0.36254963 0.80353185 -0.075348468 -828.10968 0 178400 -828.10968 -828.10968 0.10264455 -0.026620565 0.10441053 0.2301437 -828.10968 0 178500 -828.10968 -828.10968 0.054064205 0.12688325 0.010978901 0.024330464 -828.10968 0 178600 -828.10968 -828.10968 0.00042095137 0.0064911568 -3.6025142e-05 -0.0051922775 -828.10968 0 178700 -828.10968 -828.10968 3.4730433e-05 7.0660814e-06 -3.2051683e-05 0.0001291769 -828.10968 0 178800 -828.10968 -828.10968 -8.9270953e-07 -8.970316e-07 -7.8310519e-07 -9.9799178e-07 -828.10968 0 178871 -828.10968 -828.10968 8.3672617e-09 3.6974637e-10 2.622059e-08 -1.4885515e-09 -828.10968 0 Loop time of 2.65033 on 1 procs for 1014 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 = -828.057294792 -828.109683302 -828.109683302 Force two-norm initial, final = 8.49553 9.2962e-11 Force max component initial, final = 7.93741 3.07732e-11 Final line search alpha, max atom move = 1 3.07732e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0188 | 2.0188 | 2.0188 | 0.0 | 76.17 Neigh | 0.20122 | 0.20122 | 0.20122 | 0.0 | 7.59 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 4.04 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.04 Other | | 0.3218 | | | 12.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 180 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 : 178871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178871 -827.3994 -827.3994 3032.1117 989.52641 -538.1636 8644.9722 -827.3994 0 178900 -827.47309 -827.47309 -103.464 -65.745474 -88.47492 -156.1716 -827.47309 0 179000 -827.47888 -827.47888 159.09465 244.2292 -76.843156 309.89789 -827.47888 0 179100 -827.47927 -827.47927 46.169366 63.670999 8.7842222 66.052877 -827.47927 0 179200 -827.47928 -827.47928 0.03640157 1.279657 1.4740558 -2.6445081 -827.47928 0 179300 -827.47928 -827.47928 -0.95918399 -0.2228266 -0.96533297 -1.6893924 -827.47928 0 179400 -827.47928 -827.47928 0.20178708 0.53861695 0.22971817 -0.16297388 -827.47928 0 179500 -827.47928 -827.47928 0.24071254 0.36227269 0.50740761 -0.14754269 -827.47928 0 179600 -827.47928 -827.47928 -0.041554371 0.028319266 0.066958462 -0.21994084 -827.47928 0 179700 -827.47928 -827.47928 0.012081742 0.011618044 -0.0067346397 0.031361822 -827.47928 0 179800 -827.47928 -827.47928 9.3912273e-05 0.00045373797 0.00016251761 -0.00033451875 -827.47928 0 179900 -827.47928 -827.47928 3.0398907e-06 2.1111789e-05 -7.7527397e-06 -4.2393769e-06 -827.47928 0 179908 -827.47928 -827.47928 2.9563455e-06 5.9623247e-06 -4.1869399e-07 3.3254059e-06 -827.47928 0 Loop time of 3.50527 on 1 procs for 1037 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 = -827.399404127 -827.479276415 -827.479276415 Force two-norm initial, final = 10.6492 1.14746e-08 Force max component initial, final = 10.1451 7.0013e-09 Final line search alpha, max atom move = 1 7.0013e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6472 | 2.6472 | 2.6472 | 0.0 | 75.52 Neigh | 0.4247 | 0.4247 | 0.4247 | 0.0 | 12.12 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 3.18 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.03 Other | | 0.3204 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 180 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179908 -826.72485 -826.72485 3208.2575 542.96898 -299.41114 9381.2148 -826.72485 0 180000 -826.81606 -826.81606 -59.154853 -68.419922 -49.319586 -59.725052 -826.81606 0 180100 -826.8165 -826.8165 -25.566962 -47.397024 5.5089264 -34.812789 -826.8165 0 180200 -826.81654 -826.81654 -3.1649824 -8.361169 -0.24425325 -0.889525 -826.81654 0 180300 -826.81654 -826.81654 2.2026967 3.8643983 -2.9792318 5.7229237 -826.81654 0 180400 -826.81654 -826.81654 -0.10894629 0.46302414 -0.23075959 -0.55910342 -826.81654 0 180500 -826.81654 -826.81654 0.052551132 0.29292213 -0.55483828 0.41956955 -826.81654 0 180600 -826.81654 -826.81654 0.18589182 0.20089963 0.4810448 -0.12426896 -826.81654 0 180700 -826.81654 -826.81654 -0.018351806 -0.050920971 0.0065285138 -0.01066296 -826.81654 0 180730 -826.81654 -826.81654 -0.0043632992 -0.005719709 -0.0010629953 -0.0063071933 -826.81654 0 Loop time of 2.88239 on 1 procs for 822 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 = -826.724846064 -826.816541636 -826.816541636 Force two-norm initial, final = 11.4891 1.4204e-05 Force max component initial, final = 11.015 7.405e-06 Final line search alpha, max atom move = 1 7.405e-06 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1378 | 2.1378 | 2.1378 | 0.0 | 74.17 Neigh | 0.31737 | 0.31737 | 0.31737 | 0.0 | 11.01 Comm | 0.11516 | 0.11516 | 0.11516 | 0.0 | 4.00 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.03 Other | | 0.311 | | | 10.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 175 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180730 -826.08564 -826.08564 3117.4543 133.53376 -135.18335 9354.0126 -826.08564 0 180800 -826.17332 -826.17332 -142.60836 157.38027 -418.70516 -166.5002 -826.17332 0 180900 -826.17505 -826.17505 24.240096 45.049955 44.84887 -17.178536 -826.17505 0 181000 -826.17507 -826.17507 10.204437 -14.856927 4.5456976 40.92454 -826.17507 0 181100 -826.17508 -826.17508 1.5226698 5.0652869 1.7206628 -2.2179403 -826.17508 0 181200 -826.17508 -826.17508 0.33183239 0.23618594 0.34927294 0.41003831 -826.17508 0 181300 -826.17508 -826.17508 0.12516671 0.12629932 0.068644991 0.18055583 -826.17508 0 181400 -826.17508 -826.17508 -0.034621342 0.11562729 0.065231362 -0.28472268 -826.17508 0 181500 -826.17508 -826.17508 -0.0035079532 0.0010651557 -0.029465481 0.017876466 -826.17508 0 181600 -826.17508 -826.17508 -5.8338986e-05 -0.00012802656 7.3820081e-05 -0.00012081047 -826.17508 0 181700 -826.17508 -826.17508 -6.0813433e-06 -2.2144853e-06 -1.2063994e-05 -3.9655506e-06 -826.17508 0 181748 -826.17508 -826.17508 -2.0051741e-07 5.1886888e-08 -3.2868216e-07 -3.2475697e-07 -826.17508 0 Loop time of 3.63562 on 1 procs for 1018 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 = -826.085635291 -826.175077775 -826.175077775 Force two-norm initial, final = 11.4293 5.63671e-10 Force max component initial, final = 10.9896 3.86366e-10 Final line search alpha, max atom move = 1 3.86366e-10 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6096 | 2.6096 | 2.6096 | 0.0 | 71.78 Neigh | 0.53738 | 0.53738 | 0.53738 | 0.0 | 14.78 Comm | 0.1705 | 0.1705 | 0.1705 | 0.0 | 4.69 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.03 Other | | 0.3167 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 243 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181748 -825.50751 -825.50751 2912.0855 -73.637118 -36.960614 8846.8543 -825.50751 0 181800 -825.58322 -825.58322 94.567501 121.40986 93.253911 69.038734 -825.58322 0 181900 -825.58605 -825.58605 55.750861 105.21224 41.660273 20.380066 -825.58605 0 182000 -825.5861 -825.5861 15.186242 11.363326 11.352688 22.842713 -825.5861 0 182100 -825.58611 -825.58611 -3.2432028 1.0221654 -16.101274 5.3494997 -825.58611 0 182200 -825.58611 -825.58611 -0.01670539 0.015438411 -0.074152354 0.0085977724 -825.58611 0 182300 -825.58611 -825.58611 -0.001612413 0.0046703211 -0.00121289 -0.0082946702 -825.58611 0 182400 -825.58611 -825.58611 -0.0008423043 -0.0058837689 0.0008173149 0.0025395411 -825.58611 0 182500 -825.58611 -825.58611 -3.2705339e-06 -1.8357449e-05 1.015863e-05 -1.6127824e-06 -825.58611 0 182600 -825.58611 -825.58611 1.893367e-07 6.9358029e-07 -1.3258386e-07 7.0136855e-09 -825.58611 0 182640 -825.58611 -825.58611 -7.6748952e-09 -8.5654022e-09 -9.0863163e-09 -5.3729672e-09 -825.58611 0 Loop time of 3.19476 on 1 procs for 892 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.507505659 -825.586113656 -825.586113656 Force two-norm initial, final = 10.7989 2.01878e-11 Force max component initial, final = 10.4001 1.06872e-11 Final line search alpha, max atom move = 1 1.06872e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4324 | 2.4324 | 2.4324 | 0.0 | 76.14 Neigh | 0.43359 | 0.43359 | 0.43359 | 0.0 | 13.57 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 3.41 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.03 Other | | 0.2187 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 195 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182640 -824.99956 -824.99956 2598.3692 -240.20222 5.8159813 8029.4938 -824.99956 0 182700 -825.06212 -825.06212 -30.817428 181.29596 -170.76227 -102.98597 -825.06212 0 182800 -825.06389 -825.06389 -7.6569726 -11.468059 -4.4435606 -7.0592982 -825.06389 0 182900 -825.06395 -825.06395 -3.1592622 -14.767536 0.26736411 5.0223854 -825.06395 0 183000 -825.06395 -825.06395 2.9323585 6.8695996 1.527752 0.39972388 -825.06395 0 183100 -825.06395 -825.06395 -0.21989854 -0.89166357 0.0031799943 0.22878795 -825.06395 0 183200 -825.06395 -825.06395 -0.028538975 -0.29101434 0.49224012 -0.28684271 -825.06395 0 183243 -825.06395 -825.06395 0.11911899 0.23071833 -0.043189641 0.16982826 -825.06395 0 Loop time of 2.20404 on 1 procs for 603 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 = -824.999557108 -825.063954592 -825.063954592 Force two-norm initial, final = 9.79716 0.000397499 Force max component initial, final = 9.44474 0.000271555 Final line search alpha, max atom move = 1 0.000271555 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.566 | 1.566 | 1.566 | 0.0 | 71.05 Neigh | 0.34837 | 0.34837 | 0.34837 | 0.0 | 15.81 Comm | 0.098797 | 0.098797 | 0.098797 | 0.0 | 4.48 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.03 Other | | 0.19 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59499 ave 59499 max 59499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59499 Ave neighs/atom = 512.922 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183243 -824.56496 -824.56496 2254.036 -303.72159 42.026051 7023.8035 -824.56496 0 183300 -824.61243 -824.61243 -340.20865 -422.99046 -483.8399 -113.79557 -824.61243 0 183400 -824.61432 -824.61432 14.241881 -1.7799518 41.770344 2.73525 -824.61432 0 183500 -824.61435 -824.61435 -1.4817068 1.6907115 -0.7711963 -5.3646355 -824.61435 0 183600 -824.61435 -824.61435 -0.94700646 -0.42653505 -2.4735985 0.059114151 -824.61435 0 183700 -824.61435 -824.61435 -1.4381961 0.017626273 -0.87945575 -3.4527587 -824.61435 0 183800 -824.61435 -824.61435 -0.073951837 -0.59870396 -0.29889019 0.67573864 -824.61435 0 183900 -824.61435 -824.61435 -0.073138757 -0.091452955 -0.013021528 -0.11494179 -824.61435 0 184000 -824.61435 -824.61435 0.00057260618 -0.0097436098 0.0073601588 0.0041012695 -824.61435 0 184100 -824.61435 -824.61435 1.079664e-05 3.5255927e-05 8.8373084e-05 -9.123909e-05 -824.61435 0 184200 -824.61435 -824.61435 1.1569135e-05 2.0385293e-05 5.5090689e-06 8.8130428e-06 -824.61435 0 184265 -824.61435 -824.61435 6.4185083e-08 4.6067408e-07 1.7538561e-07 -4.4350444e-07 -824.61435 0 Loop time of 3.54995 on 1 procs for 1022 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 = -824.564959587 -824.614350381 -824.614350381 Force two-norm initial, final = 8.57091 8.27774e-10 Force max component initial, final = 8.26633 5.42468e-10 Final line search alpha, max atom move = 1 5.42468e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6683 | 2.6683 | 2.6683 | 0.0 | 75.16 Neigh | 0.45173 | 0.45173 | 0.45173 | 0.0 | 12.73 Comm | 0.099339 | 0.099339 | 0.099339 | 0.0 | 2.80 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.03 Other | | 0.3292 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 200 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184265 -824.20031 -824.20031 1856.3958 -388.83967 27.163282 5930.8638 -824.20031 0 184300 -824.23366 -824.23366 -156.02195 -233.54678 -174.63473 -59.884337 -824.23366 0 184400 -824.23607 -824.23607 -5.3761283 -3.0867309 -3.5945035 -9.4471504 -824.23607 0 184500 -824.23608 -824.23608 -1.9719547 -2.6625448 -1.1529419 -2.1003773 -824.23608 0 184600 -824.23608 -824.23608 -1.8447331 -3.0674779 -1.2859721 -1.1807492 -824.23608 0 184700 -824.23608 -824.23608 0.057626662 0.061177811 0.10563493 0.0060672393 -824.23608 0 184800 -824.23608 -824.23608 -0.00097285921 -0.036898109 -0.015270953 0.049250484 -824.23608 0 184900 -824.23608 -824.23608 0.00085985586 0.001117774 0.0033707682 -0.0019089746 -824.23608 0 185000 -824.23608 -824.23608 -0.0029441504 -0.0030231795 -0.0030708782 -0.0027383934 -824.23608 0 185100 -824.23608 -824.23608 -8.514864e-08 -8.4016967e-08 -1.8516512e-08 -1.5291244e-07 -824.23608 0 185200 -824.23608 -824.23608 7.3904109e-08 -1.7044665e-08 2.0764226e-07 3.1114735e-08 -824.23608 0 185233 -824.23608 -824.23608 3.7581843e-08 2.5234273e-08 -6.8008231e-09 9.4312078e-08 -824.23608 0 Loop time of 3.25243 on 1 procs for 968 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 = -824.200306693 -824.23608209 -824.23608209 Force two-norm initial, final = 7.24535 1.16347e-10 Force max component initial, final = 6.98348 1.11051e-10 Final line search alpha, max atom move = 1 1.11051e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5007 | 2.5007 | 2.5007 | 0.0 | 76.89 Neigh | 0.30766 | 0.30766 | 0.30766 | 0.0 | 9.46 Comm | 0.18358 | 0.18358 | 0.18358 | 0.0 | 5.64 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.03 Other | | 0.2592 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 184 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 : 185233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185233 -823.90239 -823.90239 1515.0332 -368.52809 34.593955 4879.0336 -823.90239 0 185300 -823.92615 -823.92615 31.794928 -96.849735 42.267847 149.96667 -823.92615 0 185400 -823.92686 -823.92686 16.221084 4.4184551 19.111238 25.13356 -823.92686 0 185500 -823.92686 -823.92686 -0.5144063 -0.15955987 -0.88621801 -0.49744103 -823.92686 0 185600 -823.92686 -823.92686 0.11146536 -0.42763724 0.75366944 0.0083638841 -823.92686 0 185700 -823.92686 -823.92686 -0.023667902 -0.012597381 -0.037538951 -0.020867373 -823.92686 0 185800 -823.92686 -823.92686 0.019025815 0.023575332 0.013212227 0.020289886 -823.92686 0 185900 -823.92686 -823.92686 -0.0033781382 -0.0018087749 -0.0056066761 -0.0027189635 -823.92686 0 186000 -823.92686 -823.92686 -3.4018805e-06 -4.9235164e-06 -3.4877698e-06 -1.7943553e-06 -823.92686 0 186071 -823.92686 -823.92686 3.4251823e-08 9.945496e-09 4.213052e-08 5.0679452e-08 -823.92686 0 Loop time of 2.80704 on 1 procs for 838 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 = -823.902394819 -823.926861806 -823.926861806 Force two-norm initial, final = 5.96292 9.73906e-11 Force max component initial, final = 5.74742 5.96996e-11 Final line search alpha, max atom move = 1 5.96996e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1115 | 2.1115 | 2.1115 | 0.0 | 75.22 Neigh | 0.29026 | 0.29026 | 0.29026 | 0.0 | 10.34 Comm | 0.15558 | 0.15558 | 0.15558 | 0.0 | 5.54 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.03 Other | | 0.2487 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 156 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 : 186071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186071 -823.66766 -823.66766 1190.3428 -327.87745 40.816008 3858.0898 -823.66766 0 186100 -823.68179 -823.68179 -194.68622 -404.79002 -113.70482 -65.563819 -823.68179 0 186200 -823.68308 -823.68308 -21.94693 -37.214496 -22.705331 -5.9209628 -823.68308 0 186300 -823.68313 -823.68313 23.948435 -1.2344328 20.829596 52.250143 -823.68313 0 186400 -823.68314 -823.68314 -6.6565895 -7.8325557 -1.5281125 -10.6091 -823.68314 0 186500 -823.68314 -823.68314 -0.036219203 -0.079531112 -0.058749752 0.029623255 -823.68314 0 186600 -823.68314 -823.68314 0.013863967 0.01046875 -0.0013764976 0.032499648 -823.68314 0 186700 -823.68314 -823.68314 -0.00033648487 -0.001483074 -0.0055227693 0.0059963887 -823.68314 0 186800 -823.68314 -823.68314 -2.5079291e-06 -1.3107926e-05 8.4043112e-06 -2.8201726e-06 -823.68314 0 186900 -823.68314 -823.68314 4.967187e-08 1.4859206e-07 -1.7336651e-08 1.7760203e-08 -823.68314 0 186971 -823.68314 -823.68314 2.401446e-09 2.0985712e-08 -2.3664497e-08 9.8831229e-09 -823.68314 0 Loop time of 2.82862 on 1 procs for 900 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 = -823.667657536 -823.683135885 -823.683135885 Force two-norm initial, final = 4.71734 4.22374e-11 Force max component initial, final = 4.54639 2.78935e-11 Final line search alpha, max atom move = 1 2.78935e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0179 | 2.0179 | 2.0179 | 0.0 | 71.34 Neigh | 0.38313 | 0.38313 | 0.38313 | 0.0 | 13.54 Comm | 0.17668 | 0.17668 | 0.17668 | 0.0 | 6.25 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.03 Other | | 0.2497 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 176 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 : 186971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186971 -823.49328 -823.49328 876.41967 -250.97831 33.313337 2846.924 -823.49328 0 187000 -823.50129 -823.50129 83.645207 50.264371 -1.3213083 201.99256 -823.50129 0 187100 -823.50192 -823.50192 -65.247948 -99.409525 -58.790165 -37.544154 -823.50192 0 187200 -823.50193 -823.50193 4.100236 4.9080585 2.077686 5.3149635 -823.50193 0 187300 -823.50193 -823.50193 -1.682313 -2.7676561 -1.2742454 -1.0050376 -823.50193 0 187400 -823.50193 -823.50193 0.058493683 0.33701472 0.17054835 -0.33208202 -823.50193 0 187500 -823.50193 -823.50193 0.012544588 -0.038254739 0.013560035 0.06232847 -823.50193 0 187600 -823.50193 -823.50193 -0.0025727991 -0.0032051939 -0.0021449808 -0.0023682227 -823.50193 0 187700 -823.50193 -823.50193 0.00011225269 0.00010963604 0.0001243016 0.00010282043 -823.50193 0 187800 -823.50193 -823.50193 -6.523248e-08 1.8447175e-08 2.2177647e-07 -4.3592109e-07 -823.50193 0 187842 -823.50193 -823.50193 -4.6588311e-09 -1.8296008e-08 -1.2269616e-08 1.6589131e-08 -823.50193 0 Loop time of 2.98511 on 1 procs for 871 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 = -823.493275342 -823.501930451 -823.501930451 Force two-norm initial, final = 3.4828 3.94002e-11 Force max component initial, final = 3.35579 2.15714e-11 Final line search alpha, max atom move = 1 2.15714e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1969 | 2.1969 | 2.1969 | 0.0 | 73.60 Neigh | 0.44776 | 0.44776 | 0.44776 | 0.0 | 15.00 Comm | 0.096798 | 0.096798 | 0.096798 | 0.0 | 3.24 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.03 Other | | 0.2425 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 187842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187842 -823.37679 -823.37679 572.27339 -196.76523 9.5679823 1904.0174 -823.37679 0 187900 -823.38054 -823.38054 -103.4437 17.913384 -113.37124 -214.87326 -823.38054 0 188000 -823.38068 -823.38068 0.53908638 -12.219581 9.9039855 3.9328546 -823.38068 0 188100 -823.38068 -823.38068 -1.1339784 -0.28398048 -1.5902394 -1.5277153 -823.38068 0 188200 -823.38068 -823.38068 -0.20096023 1.3763588 0.63137228 -2.6106118 -823.38068 0 188300 -823.38068 -823.38068 0.099799608 0.101941 0.076671174 0.12078665 -823.38068 0 188400 -823.38068 -823.38068 0.0019520223 0.0031235159 0.0011946299 0.001537921 -823.38068 0 188500 -823.38068 -823.38068 0.001362596 0.00040739322 0.0026158224 0.0010645725 -823.38068 0 188600 -823.38068 -823.38068 2.2442668e-07 1.7523426e-06 1.810877e-06 -2.8899396e-06 -823.38068 0 188646 -823.38068 -823.38068 4.9173588e-08 2.1118771e-07 -4.7832788e-08 -1.5834154e-08 -823.38068 0 Loop time of 2.62614 on 1 procs for 804 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 = -823.376788483 -823.380682852 -823.380682852 Force two-norm initial, final = 2.33135 2.66665e-10 Force max component initial, final = 2.24484 2.49031e-10 Final line search alpha, max atom move = 1 2.49031e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.099 | 2.099 | 2.099 | 0.0 | 79.93 Neigh | 0.20319 | 0.20319 | 0.20319 | 0.0 | 7.74 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 3.98 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.03 Other | | 0.2183 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188646 -823.31634 -823.31634 298.72343 -72.305476 -3.8621531 972.33793 -823.31634 0 188700 -823.31736 -823.31736 23.178441 -53.965652 43.954464 79.546511 -823.31736 0 188800 -823.3174 -823.3174 9.5441899 6.7142999 -1.5190596 23.43733 -823.3174 0 188900 -823.3174 -823.3174 0.077968525 0.9615788 -0.21191342 -0.51575981 -823.3174 0 189000 -823.3174 -823.3174 0.0032558708 -0.01215549 0.019190394 0.0027327084 -823.3174 0 189100 -823.3174 -823.3174 -0.00070234266 -0.0035294839 -0.0024835655 0.0039060215 -823.3174 0 189200 -823.3174 -823.3174 -0.00066817059 -0.0012145617 -0.00053063498 -0.00025931511 -823.3174 0 189300 -823.3174 -823.3174 -0.0001026999 -0.0004336246 4.9440666e-05 7.6084227e-05 -823.3174 0 189400 -823.3174 -823.3174 3.9000127e-08 -1.4444072e-06 -7.8975171e-07 2.3511593e-06 -823.3174 0 189500 -823.3174 -823.3174 1.4888695e-10 2.5652976e-08 -1.4077293e-08 -1.1129023e-08 -823.3174 0 189515 -823.3174 -823.3174 -1.1384764e-08 -4.313505e-08 2.6865804e-08 -1.7885046e-08 -823.3174 0 Loop time of 2.78744 on 1 procs for 869 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 = -823.316342864 -823.317397737 -823.317397737 Force two-norm initial, final = 1.18868 6.62051e-11 Force max component initial, final = 1.14656 5.08678e-11 Final line search alpha, max atom move = 1 5.08678e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2243 | 2.2243 | 2.2243 | 0.0 | 79.80 Neigh | 0.24121 | 0.24121 | 0.24121 | 0.0 | 8.65 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 3.71 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.03 Other | | 0.2172 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 189515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189515 -823.31141 -823.31141 46.27547 23.904976 9.8409511 105.08048 -823.31141 0 189600 -823.31142 -823.31142 -1.1675313 -3.0315952 -2.3778273 1.9068288 -823.31142 0 189700 -823.31142 -823.31142 0.00047641327 -0.082962895 0.1330457 -0.048653561 -823.31142 0 189800 -823.31142 -823.31142 -0.029776859 -0.034912669 -0.002607295 -0.051810612 -823.31142 0 189900 -823.31142 -823.31142 0.0021425612 -0.0013670102 0.0054362378 0.0023584559 -823.31142 0 190000 -823.31142 -823.31142 1.2724393e-05 6.3513253e-06 9.1614502e-06 2.2660404e-05 -823.31142 0 190100 -823.31142 -823.31142 1.6703081e-08 2.3419839e-08 -1.7813767e-08 4.4503172e-08 -823.31142 0 Loop time of 1.76542 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 = -823.311409318 -823.311420838 -823.311420838 Force two-norm initial, final = 0.131177 1.11168e-10 Force max component initial, final = 0.123918 5.24813e-11 Final line search alpha, max atom move = 1 5.24813e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4226 | 1.4226 | 1.4226 | 0.0 | 80.58 Neigh | 0.062685 | 0.062685 | 0.062685 | 0.0 | 3.55 Comm | 0.059734 | 0.059734 | 0.059734 | 0.0 | 3.38 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.03 Other | | 0.2198 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 190100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190100 -823.36177 -823.36177 -226.86502 62.21705 6.1499272 -748.96203 -823.36177 0 190200 -823.36242 -823.36242 -10.555777 -11.828103 -29.275928 9.4367001 -823.36242 0 190300 -823.36243 -823.36243 -1.1669022 -2.3146309 2.0351749 -3.2212508 -823.36243 0 190400 -823.36243 -823.36243 1.4233393 1.348779 0.14003393 2.7812048 -823.36243 0 190500 -823.36243 -823.36243 -0.002276554 -0.011618119 -0.015833504 0.02062196 -823.36243 0 190600 -823.36243 -823.36243 -0.0012662145 -0.0087714327 0.00020662843 0.0047661607 -823.36243 0 190700 -823.36243 -823.36243 0.00040628149 0.00046657437 0.00012960121 0.0006226689 -823.36243 0 190800 -823.36243 -823.36243 1.150738e-07 6.5212432e-07 -9.2918244e-07 6.2227953e-07 -823.36243 0 190900 -823.36243 -823.36243 -1.4553617e-08 2.7943143e-09 -2.5305107e-08 -2.1150058e-08 -823.36243 0 190997 -823.36243 -823.36243 -6.7084167e-09 1.5627367e-08 -3.9437783e-08 3.6851652e-09 -823.36243 0 Loop time of 2.91582 on 1 procs for 897 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 = -823.361768943 -823.362428096 -823.362428096 Force two-norm initial, final = 0.916864 5.62815e-11 Force max component initial, final = 0.883235 4.65055e-11 Final line search alpha, max atom move = 1 4.65055e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2414 | 2.2414 | 2.2414 | 0.0 | 76.87 Neigh | 0.17455 | 0.17455 | 0.17455 | 0.0 | 5.99 Comm | 0.14153 | 0.14153 | 0.14153 | 0.0 | 4.85 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.03 Other | | 0.3571 | | | 12.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 190997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190997 -823.46785 -823.46785 -494.68174 156.92789 -20.017363 -1620.9558 -823.46785 0 191000 -823.46824 -823.46824 73.421212 -879.31607 -374.75978 1474.3395 -823.46824 0 191100 -823.47085 -823.47085 -11.59141 -8.3603285 -13.891544 -12.522356 -823.47085 0 191200 -823.47087 -823.47087 -0.97602472 -1.0608854 -0.77288069 -1.094308 -823.47087 0 191300 -823.47087 -823.47087 -0.29898167 -0.67751621 -0.26113035 0.041701557 -823.47087 0 191400 -823.47087 -823.47087 -0.0032495561 0.07194148 -0.13987359 0.058183442 -823.47087 0 191500 -823.47087 -823.47087 -0.01845502 -0.0198908 -0.017547805 -0.017926455 -823.47087 0 191600 -823.47087 -823.47087 -0.014966508 -0.016737917 -0.013049408 -0.015112201 -823.47087 0 191700 -823.47087 -823.47087 -0.0044400514 -0.0074567285 -0.0098803201 0.0040168945 -823.47087 0 191800 -823.47087 -823.47087 -1.5655243e-07 -1.7061069e-07 -1.9869958e-07 -1.00347e-07 -823.47087 0 191900 -823.47087 -823.47087 1.287432e-08 8.6272802e-09 3.3554466e-08 -3.5587862e-09 -823.47087 0 191964 -823.47087 -823.47087 1.7594521e-08 2.3555038e-08 5.0840764e-08 -2.161224e-08 -823.47087 0 Loop time of 3.07178 on 1 procs for 967 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 = -823.467847228 -823.470868303 -823.470868303 Force two-norm initial, final = 1.98311 7.23725e-11 Force max component initial, final = 1.91144 5.99447e-11 Final line search alpha, max atom move = 1 5.99447e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3926 | 2.3926 | 2.3926 | 0.0 | 77.89 Neigh | 0.22692 | 0.22692 | 0.22692 | 0.0 | 7.39 Comm | 0.14322 | 0.14322 | 0.14322 | 0.0 | 4.66 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.04 Other | | 0.3077 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 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 : 191964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191964 -823.63129 -823.63129 -766.0498 189.45695 -30.7354 -2456.871 -823.63129 0 192000 -823.63772 -823.63772 -32.859051 -11.028156 -18.853935 -68.695062 -823.63772 0 192100 -823.63838 -823.63838 8.2542177 7.3718025 11.679577 5.7112739 -823.63838 0 192200 -823.63839 -823.63839 -0.47699912 -1.5453379 -1.287199 1.4015395 -823.63839 0 192300 -823.63839 -823.63839 1.1595842 0.85440671 0.86605208 1.7582937 -823.63839 0 192400 -823.63839 -823.63839 -0.013975453 -0.099307734 -0.0090569907 0.066438365 -823.63839 0 192500 -823.63839 -823.63839 -0.012836651 0.0063844339 -0.040332947 -0.0045614385 -823.63839 0 192600 -823.63839 -823.63839 -0.00017818646 -0.00048570164 0.00029035719 -0.00033921492 -823.63839 0 192700 -823.63839 -823.63839 7.1746845e-07 1.2696437e-05 1.1341265e-05 -2.1885296e-05 -823.63839 0 192800 -823.63839 -823.63839 1.2891002e-08 8.3585301e-08 3.1397551e-07 -3.5888781e-07 -823.63839 0 192831 -823.63839 -823.63839 -1.1346893e-08 -9.5765069e-09 2.2074809e-09 -2.6671654e-08 -823.63839 0 Loop time of 2.8234 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 = -823.63129134 -823.638385802 -823.638385802 Force two-norm initial, final = 3.00127 4.27287e-11 Force max component initial, final = 2.89678 3.1447e-11 Final line search alpha, max atom move = 1 3.1447e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2197 | 2.2197 | 2.2197 | 0.0 | 78.62 Neigh | 0.20238 | 0.20238 | 0.20238 | 0.0 | 7.17 Comm | 0.13079 | 0.13079 | 0.13079 | 0.0 | 4.63 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.03 Other | | 0.2694 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192831 -823.85494 -823.85494 -992.61101 286.62678 -19.593855 -3244.866 -823.85494 0 192900 -823.86735 -823.86735 -36.081807 57.708771 55.884152 -221.83834 -823.86735 0 193000 -823.86769 -823.86769 -8.1384071 -20.945693 26.06322 -29.532748 -823.86769 0 193100 -823.86771 -823.86771 1.0044919 1.1996498 0.98662117 0.8272047 -823.86771 0 193200 -823.86771 -823.86771 -0.17031261 -0.65790939 0.93684091 -0.78986935 -823.86771 0 193300 -823.86771 -823.86771 -0.01389727 -0.047854146 -0.098724871 0.10488721 -823.86771 0 193400 -823.86771 -823.86771 -0.0098716218 0.034094775 -0.081566014 0.017856374 -823.86771 0 193500 -823.86771 -823.86771 -0.0019144703 -0.001358464 -0.0033427135 -0.0010422333 -823.86771 0 193600 -823.86771 -823.86771 1.2131714e-05 2.4276089e-06 1.4728058e-05 1.9239474e-05 -823.86771 0 193700 -823.86771 -823.86771 2.3154043e-07 1.1460264e-07 4.0194836e-08 5.3982382e-07 -823.86771 0 193745 -823.86771 -823.86771 1.1743549e-08 1.5459904e-09 3.9373549e-08 -5.6888937e-09 -823.86771 0 Loop time of 3.06123 on 1 procs for 914 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 = -823.8549445 -823.867712654 -823.867712654 Force two-norm initial, final = 3.96966 1.16621e-10 Force max component initial, final = 3.82507 4.64025e-11 Final line search alpha, max atom move = 1 4.64025e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2829 | 2.2829 | 2.2829 | 0.0 | 74.57 Neigh | 0.35137 | 0.35137 | 0.35137 | 0.0 | 11.48 Comm | 0.14572 | 0.14572 | 0.14572 | 0.0 | 4.76 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.03 Other | | 0.28 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193745 -824.14157 -824.14157 -1276.6542 289.5877 -47.747992 -4071.8022 -824.14157 0 193800 -824.16082 -824.16082 -46.96678 -49.912281 -35.402643 -55.585415 -824.16082 0 193900 -824.16194 -824.16194 -10.47942 -4.105263 -0.90867676 -26.424319 -824.16194 0 194000 -824.16196 -824.16196 -11.285241 -11.175792 -11.639934 -11.039996 -824.16196 0 194100 -824.16196 -824.16196 -3.714081 -1.2048775 -9.8752147 -0.06215071 -824.16196 0 194200 -824.16196 -824.16196 -1.1237831 -0.65252034 -0.64443907 -2.07439 -824.16196 0 194300 -824.16196 -824.16196 -0.35844826 -0.50424531 -0.046660824 -0.52443864 -824.16196 0 194400 -824.16196 -824.16196 -0.35687904 -0.35221595 -0.1148188 -0.60360237 -824.16196 0 194500 -824.16196 -824.16196 -0.12053981 -0.0027037969 -0.27037652 -0.088539109 -824.16196 0 194600 -824.16196 -824.16196 -0.046854101 -0.025473462 -0.096624592 -0.01846425 -824.16196 0 194700 -824.16196 -824.16196 -0.072312302 -0.041017328 -0.15832208 -0.017597495 -824.16196 0 194800 -824.16196 -824.16196 -0.0031265704 0.098885617 -0.017574792 -0.090690536 -824.16196 0 194900 -824.16196 -824.16196 -0.00011244088 2.0658227e-05 3.5515327e-05 -0.00039349619 -824.16196 0 195000 -824.16196 -824.16196 -9.4058608e-05 -0.00010666394 -6.2019468e-05 -0.00011349241 -824.16196 0 195100 -824.16196 -824.16196 1.3010927e-08 7.9222737e-08 6.3932078e-08 -1.0412203e-07 -824.16196 0 195130 -824.16196 -824.16196 1.9496593e-08 4.3688324e-09 1.7215108e-08 3.690584e-08 -824.16196 0 Loop time of 4.52291 on 1 procs for 1385 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 = -824.141569939 -824.161963601 -824.161963601 Force two-norm initial, final = 4.97422 1.57729e-10 Force max component initial, final = 4.79856 4.34929e-11 Final line search alpha, max atom move = 1 4.34929e-11 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6492 | 3.6492 | 3.6492 | 0.0 | 80.68 Neigh | 0.36554 | 0.36554 | 0.36554 | 0.0 | 8.08 Comm | 0.14851 | 0.14851 | 0.14851 | 0.0 | 3.28 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.01 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.04 Other | | 0.3577 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 178 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 : 195130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195130 -824.49442 -824.49442 -1543.9462 292.57145 -46.10027 -4878.3097 -824.49442 0 195200 -824.52344 -824.52344 -143.46105 -101.31122 -90.819577 -238.25236 -824.52344 0 195300 -824.52421 -824.52421 7.125248 14.545363 13.111427 -6.2810456 -824.52421 0 195400 -824.52422 -824.52422 1.8391159 0.75973644 3.1859684 1.5716429 -824.52422 0 195500 -824.52422 -824.52422 -0.13559671 -0.20592598 -0.20016978 -0.0006943718 -824.52422 0 195600 -824.52422 -824.52422 -0.32058216 -0.20703018 0.066952991 -0.82166931 -824.52422 0 195700 -824.52422 -824.52422 0.03578279 0.027115083 0.021913815 0.058319471 -824.52422 0 195800 -824.52422 -824.52422 -0.032783351 -0.031441721 0.010019382 -0.076927713 -824.52422 0 195900 -824.52422 -824.52422 0.0027918631 -0.018222254 -0.004246659 0.030844502 -824.52422 0 196000 -824.52422 -824.52422 5.8836339e-07 -0.00013558248 -0.00017215877 0.00030950634 -824.52422 0 196082 -824.52422 -824.52422 -3.7632475e-06 -3.4830936e-06 -3.2730528e-06 -4.5335962e-06 -824.52422 0 Loop time of 3.01125 on 1 procs for 952 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 = -824.494418353 -824.524221908 -824.524221908 Force two-norm initial, final = 5.9552 7.87265e-09 Force max component initial, final = 5.74705 5.34094e-09 Final line search alpha, max atom move = 1 5.34094e-09 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2415 | 2.2415 | 2.2415 | 0.0 | 74.44 Neigh | 0.3139 | 0.3139 | 0.3139 | 0.0 | 10.42 Comm | 0.14022 | 0.14022 | 0.14022 | 0.0 | 4.66 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.03 Other | | 0.3144 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196082 -824.91664 -824.91664 -1803.8953 268.98326 -41.103543 -5639.5656 -824.91664 0 196100 -824.95089 -824.95089 111.3514 -116.85106 434.13712 16.768132 -824.95089 0 196200 -824.95716 -824.95716 -56.493708 -170.60174 -51.645773 52.766387 -824.95716 0 196300 -824.95734 -824.95734 -4.6122112 -18.547483 -0.062997169 4.773846 -824.95734 0 196400 -824.95737 -824.95737 -1.6107893 1.4524488 -7.8795548 1.5947382 -824.95737 0 196500 -824.95737 -824.95737 0.81012434 -3.1550776 -1.6169671 7.2024178 -824.95737 0 196600 -824.95737 -824.95737 0.25678985 0.81341572 0.4162979 -0.45934406 -824.95737 0 196700 -824.95737 -824.95737 -0.03415034 -0.037776945 -0.046576659 -0.018097416 -824.95737 0 196800 -824.95737 -824.95737 -0.017623004 -0.020077818 -0.018384817 -0.014406377 -824.95737 0 196900 -824.95737 -824.95737 7.0516003e-08 -2.1299316e-07 2.1452363e-07 2.1001754e-07 -824.95737 0 197000 -824.95737 -824.95737 6.1196476e-08 8.9220961e-08 -3.3393527e-09 9.7707819e-08 -824.95737 0 197008 -824.95737 -824.95737 2.6001855e-08 1.144047e-07 -1.7937684e-09 -3.4605371e-08 -824.95737 0 Loop time of 3.74719 on 1 procs for 926 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 = -824.916638407 -824.957372571 -824.957372571 Force two-norm initial, final = 6.88195 1.46931e-10 Force max component initial, final = 6.64113 1.3465e-10 Final line search alpha, max atom move = 1 1.3465e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7703 | 2.7703 | 2.7703 | 0.0 | 73.93 Neigh | 0.55993 | 0.55993 | 0.55993 | 0.0 | 14.94 Comm | 0.10481 | 0.10481 | 0.10481 | 0.0 | 2.80 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.01 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.03 Other | | 0.3107 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59405 ave 59405 max 59405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59405 Ave neighs/atom = 512.112 Neighbor list builds = 238 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197008 -825.40954 -825.40954 -2048.4922 209.50634 -13.45859 -6341.5244 -825.40954 0 197100 -825.46167 -825.46167 107.51771 319.45203 -104.72341 107.82452 -825.46167 0 197200 -825.46247 -825.46247 -4.9041456 -8.3956929 -19.412244 13.0955 -825.46247 0 197300 -825.46249 -825.46249 8.8518409 45.748477 -26.559702 7.3667485 -825.46249 0 197400 -825.46249 -825.46249 -0.2447633 -0.03524878 -0.49224209 -0.20679904 -825.46249 0 197500 -825.46249 -825.46249 0.58260057 0.69126991 0.23274139 0.82379042 -825.46249 0 197600 -825.46249 -825.46249 -0.00055923415 0.00018150081 -0.0002707762 -0.0015884271 -825.46249 0 197700 -825.46249 -825.46249 1.9962385e-06 2.1895343e-07 -4.4691828e-05 5.0461591e-05 -825.46249 0 197800 -825.46249 -825.46249 5.6190796e-07 3.4070719e-07 7.1194386e-07 6.3307282e-07 -825.46249 0 197900 -825.46249 -825.46249 -1.3108381e-08 -2.6502159e-08 3.5100815e-09 -1.6333066e-08 -825.46249 0 197921 -825.46249 -825.46249 1.8011906e-08 -1.8317105e-08 -1.8517524e-09 7.4204577e-08 -825.46249 0 Loop time of 3.84998 on 1 procs for 913 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.409537644 -825.462489348 -825.462489348 Force two-norm initial, final = 7.7367 9.56281e-11 Force max component initial, final = 7.4642 8.73431e-11 Final line search alpha, max atom move = 1 8.73431e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7299 | 2.7299 | 2.7299 | 0.0 | 70.91 Neigh | 0.58816 | 0.58816 | 0.58816 | 0.0 | 15.28 Comm | 0.18406 | 0.18406 | 0.18406 | 0.0 | 4.78 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.03 Other | | 0.3463 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 206 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197921 -825.97176 -825.97176 -2282.088 87.748513 11.145174 -6945.1577 -825.97176 0 198000 -826.0349 -826.0349 241.88651 534.68112 -13.217345 204.19575 -826.0349 0 198100 -826.03651 -826.03651 -7.2682156 -6.3964995 37.133966 -52.542113 -826.03651 0 198200 -826.03653 -826.03653 37.262067 47.4844 91.434084 -27.132283 -826.03653 0 198300 -826.03654 -826.03654 -4.4424764 -1.2934366 -6.3261715 -5.7078212 -826.03654 0 198400 -826.03654 -826.03654 -0.0054092772 -0.0065248345 -0.031265762 0.021562764 -826.03654 0 198473 -826.03654 -826.03654 0.0003043287 0.00023945435 0.00024902987 0.00042450189 -826.03654 0 Loop time of 1.44913 on 1 procs for 552 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 = -825.971755531 -826.036540725 -826.036540725 Force two-norm initial, final = 8.47284 9.30659e-07 Force max component initial, final = 8.17031 4.99403e-07 Final line search alpha, max atom move = 1 4.99403e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96024 | 0.96024 | 0.96024 | 0.0 | 66.26 Neigh | 0.31161 | 0.31161 | 0.31161 | 0.0 | 21.50 Comm | 0.046683 | 0.046683 | 0.046683 | 0.0 | 3.22 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.05 Other | | 0.1298 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59530 ave 59530 max 59530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59530 Ave neighs/atom = 513.19 Neighbor list builds = 206 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198473 -826.592 -826.592 -2473.4336 -95.975251 56.375195 -7380.7008 -826.592 0 198500 -826.66017 -826.66017 350.19753 124.2 627.31751 299.07509 -826.66017 0 198600 -826.66583 -826.66583 -732.19337 -616.24826 -560.93757 -1019.3943 -826.66583 0 198700 -826.66686 -826.66686 -2.2739036 -1.0289245 -2.7527741 -3.0400121 -826.66686 0 198800 -826.66687 -826.66687 -0.21674181 -6.7890562 7.0375712 -0.89874042 -826.66687 0 198900 -826.66687 -826.66687 0.17364964 0.47828317 0.033770251 0.0088954948 -826.66687 0 199000 -826.66687 -826.66687 -0.06594754 -0.021975521 -0.13026524 -0.045601862 -826.66687 0 199100 -826.66687 -826.66687 0.11595674 0.062427218 0.078858665 0.20658433 -826.66687 0 199200 -826.66687 -826.66687 -0.0024921052 -0.0023050972 -0.0024679066 -0.0027033117 -826.66687 0 199300 -826.66687 -826.66687 -1.0629193e-07 -2.204045e-07 1.2093209e-07 -2.194034e-07 -826.66687 0 199400 -826.66687 -826.66687 9.4568446e-09 2.0259736e-08 1.1311557e-08 -3.2007587e-09 -826.66687 0 199401 -826.66687 -826.66687 -6.1205907e-09 -2.7952675e-09 -4.5998248e-09 -1.096668e-08 -826.66687 0 Loop time of 2.92273 on 1 procs for 928 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 = -826.592003213 -826.666869411 -826.666869411 Force two-norm initial, final = 9.00723 1.99686e-11 Force max component initial, final = 8.67767 1.28945e-11 Final line search alpha, max atom move = 1 1.28945e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9527 | 1.9527 | 1.9527 | 0.0 | 66.81 Neigh | 0.55734 | 0.55734 | 0.55734 | 0.0 | 19.07 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 4.21 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.04 Other | | 0.2884 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 214 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199401 -827.2483 -827.2483 -2531.1812 -356.50078 208.90056 -7445.9434 -827.2483 0 199500 -827.32575 -827.32575 31.593543 223.85669 77.389638 -206.4657 -827.32575 0 199600 -827.32647 -827.32647 -5.6437937 -2.3645082 -0.77361521 -13.793258 -827.32647 0 199700 -827.32649 -827.32649 2.9924334 -4.5219801 4.6572015 8.8420787 -827.32649 0 199800 -827.32649 -827.32649 -1.5406645 -2.8997322 -1.2885772 -0.4336842 -827.32649 0 199900 -827.32649 -827.32649 -0.023889266 -0.038428528 -0.012270045 -0.020969226 -827.32649 0 200000 -827.32649 -827.32649 0.0019239403 0.0081017971 -0.00030108964 -0.0020288867 -827.32649 0 200100 -827.32649 -827.32649 0.00019356958 0.00055301189 -0.00014939905 0.00017709589 -827.32649 0 200109 -827.32649 -827.32649 6.5571973e-06 -0.0011692075 0.0009970552 0.00019182391 -827.32649 0 Loop time of 2.40809 on 1 procs for 708 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 = -827.248303527 -827.326486465 -827.326486465 Force two-norm initial, final = 9.10776 1.82329e-06 Force max component initial, final = 8.74901 1.37284e-06 Final line search alpha, max atom move = 1 1.37284e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7067 | 1.7067 | 1.7067 | 0.0 | 70.87 Neigh | 0.3284 | 0.3284 | 0.3284 | 0.0 | 13.64 Comm | 0.122 | 0.122 | 0.122 | 0.0 | 5.07 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.03 Other | | 0.25 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 213 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200109 -827.89559 -827.89559 -2464.5051 -674.8204 373.98837 -7092.6834 -827.89559 0 200200 -827.96608 -827.96608 80.588637 -5.5085322 174.2372 73.037241 -827.96608 0 200300 -827.96713 -827.96713 -15.351899 10.114835 -77.26443 21.093898 -827.96713 0 200400 -827.96714 -827.96714 -1.8687989 -1.1920362 -1.7244336 -2.6899269 -827.96714 0 200500 -827.96714 -827.96714 -0.41565802 -1.003546 0.1511159 -0.394544 -827.96714 0 200600 -827.96714 -827.96714 0.058872233 -0.10093604 0.10339512 0.17415763 -827.96714 0 200700 -827.96714 -827.96714 -0.0073006966 -0.019969142 -0.0027588783 0.00082593085 -827.96714 0 200800 -827.96714 -827.96714 -0.00037846788 0.0010326562 -0.0036063699 0.00143831 -827.96714 0 200900 -827.96714 -827.96714 -5.7471068e-07 -4.6618808e-06 3.152904e-06 -2.1515525e-07 -827.96714 0 200902 -827.96714 -827.96714 -4.696668e-07 -3.2940527e-07 -3.621315e-07 -7.1746362e-07 -827.96714 0 Loop time of 2.05782 on 1 procs for 793 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 = -827.895587547 -827.967139892 -827.967139892 Force two-norm initial, final = 8.71415 1.37355e-09 Force max component initial, final = 8.32893 8.42603e-10 Final line search alpha, max atom move = 1 8.42603e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4437 | 1.4437 | 1.4437 | 0.0 | 70.15 Neigh | 0.34902 | 0.34902 | 0.34902 | 0.0 | 16.96 Comm | 0.092151 | 0.092151 | 0.092151 | 0.0 | 4.48 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.00084162 | 0.00084162 | 0.00084162 | 0.0 | 0.04 Other | | 0.1719 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200902 -828.46694 -828.46694 -2138.0647 -1034.2696 645.67501 -6025.5996 -828.46694 0 201000 -828.51858 -828.51858 23.63325 6.1428307 40.850816 23.906104 -828.51858 0 201100 -828.51879 -828.51879 -10.690198 -16.229789 -12.391119 -3.4496859 -828.51879 0 201200 -828.5188 -828.5188 2.4392925 2.966446 2.4378719 1.9135596 -828.5188 0 201300 -828.5188 -828.5188 -0.80175441 -1.7347033 -0.72593784 0.055377919 -828.5188 0 201400 -828.5188 -828.5188 -0.18989623 -0.29395319 -0.36322654 0.08749104 -828.5188 0 201500 -828.5188 -828.5188 -1.2869751 -1.1062215 -0.49348195 -2.261222 -828.5188 0 201600 -828.5188 -828.5188 -0.12028951 -0.095095733 0.068748399 -0.33452119 -828.5188 0 201700 -828.5188 -828.5188 -0.0060613966 0.034111274 0.016824912 -0.069120376 -828.5188 0 201784 -828.5188 -828.5188 0.00053395508 0.0002858995 0.00012361822 0.0011923475 -828.5188 0 Loop time of 1.81654 on 1 procs for 882 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 = -828.466936636 -828.518804755 -828.518804755 Force two-norm initial, final = 7.50715 4.87501e-06 Force max component initial, final = 7.07192 1.39954e-06 Final line search alpha, max atom move = 1 1.39954e-06 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3013 | 1.3013 | 1.3013 | 0.0 | 71.64 Neigh | 0.30328 | 0.30328 | 0.30328 | 0.0 | 16.70 Comm | 0.067915 | 0.067915 | 0.067915 | 0.0 | 3.74 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.05 Other | | 0.1428 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 210 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201784 -828.87762 -828.87762 -1540.793 -1389.0494 998.40468 -4231.7342 -828.87762 0 201800 -828.89851 -828.89851 -567.55919 -1431.1825 -996.54766 725.05256 -828.89851 0 201900 -828.9029 -828.9029 -58.468014 -100.06787 -85.711779 10.375607 -828.9029 0 202000 -828.90296 -828.90296 0.22730436 3.0552848 2.4995284 -4.8729001 -828.90296 0 202100 -828.90297 -828.90297 -0.63824113 -0.91175865 -0.50258788 -0.50037687 -828.90297 0 202200 -828.90297 -828.90297 0.38137586 -0.20081791 0.54701282 0.79793265 -828.90297 0 202300 -828.90297 -828.90297 0.010359364 -0.0082759594 0.011710727 0.027643325 -828.90297 0 202400 -828.90297 -828.90297 0.0004649078 0.0010678785 -0.00090900286 0.0012358477 -828.90297 0 202500 -828.90297 -828.90297 9.9073083e-06 4.7188868e-05 -2.6534854e-05 9.0679111e-06 -828.90297 0 202539 -828.90297 -828.90297 1.7591915e-05 6.5697096e-06 1.8873088e-05 2.7332946e-05 -828.90297 0 Loop time of 1.86974 on 1 procs for 755 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 = -828.877623315 -828.902968113 -828.902968113 Force two-norm initial, final = 5.55261 3.97872e-08 Force max component initial, final = 4.96433 3.20674e-08 Final line search alpha, max atom move = 1 3.20674e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3451 | 1.3451 | 1.3451 | 0.0 | 71.94 Neigh | 0.29244 | 0.29244 | 0.29244 | 0.0 | 15.64 Comm | 0.056343 | 0.056343 | 0.056343 | 0.0 | 3.01 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.05 Other | | 0.1747 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 184 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202539 -829.06403 -829.06403 -704.6833 -1649.8237 1390.2225 -1854.4486 -829.06403 0 202600 -829.06883 -829.06883 3.9068533 -56.23163 -3.6230051 71.575195 -829.06883 0 202700 -829.06897 -829.06897 5.8893577 6.8994648 6.4661823 4.3024262 -829.06897 0 202800 -829.06897 -829.06897 0.27129844 -0.81567556 2.0591382 -0.42956732 -829.06897 0 202900 -829.06897 -829.06897 0.0029890757 0.20143925 -0.055217093 -0.13725493 -829.06897 0 203000 -829.06897 -829.06897 0.0073822396 -0.00016286993 0.012115586 0.010194003 -829.06897 0 203100 -829.06897 -829.06897 -4.3368265e-05 0.00052276953 -0.00077780593 0.00012493161 -829.06897 0 203200 -829.06897 -829.06897 -0.00010489186 -0.00019063131 -3.5695447e-05 -8.8348807e-05 -829.06897 0 203291 -829.06897 -829.06897 7.5283395e-08 -6.2844656e-07 2.6618365e-07 5.881131e-07 -829.06897 0 Loop time of 2.24508 on 1 procs for 752 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.0640299 -829.068974211 -829.068974211 Force two-norm initial, final = 3.39837 1.19898e-09 Force max component initial, final = 2.17481 7.37047e-10 Final line search alpha, max atom move = 1 7.37047e-10 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6303 | 1.6303 | 1.6303 | 0.0 | 72.62 Neigh | 0.32339 | 0.32339 | 0.32339 | 0.0 | 14.40 Comm | 0.068605 | 0.068605 | 0.068605 | 0.0 | 3.06 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.04 Other | | 0.2217 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 128 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 203291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203291 -829.01973 -829.01973 199.08167 -1682.5593 1673.2741 606.53013 -829.01973 0 203300 -829.02051 -829.02051 100.93703 103.20748 119.69787 79.905741 -829.02051 0 203400 -829.02066 -829.02066 -3.8780807 -10.9348 -24.255813 23.556371 -829.02066 0 203500 -829.02066 -829.02066 -0.12272825 -1.4171767 0.26872417 0.7802678 -829.02066 0 203600 -829.02066 -829.02066 0.27611918 -0.25670325 0.78767251 0.29738829 -829.02066 0 203700 -829.02066 -829.02066 -0.012005515 -0.037045098 -0.035531416 0.036559969 -829.02066 0 203800 -829.02066 -829.02066 -0.0019803038 0.0085235575 -0.0056270148 -0.0088374542 -829.02066 0 203900 -829.02066 -829.02066 0.00019668731 0.00022574441 -2.1968283e-05 0.00038628579 -829.02066 0 204000 -829.02066 -829.02066 3.8417142e-07 -4.1182162e-05 7.9493352e-06 3.4385341e-05 -829.02066 0 204074 -829.02066 -829.02066 -5.1498113e-08 -4.4059636e-08 -5.9627276e-08 -5.0807428e-08 -829.02066 0 Loop time of 1.39007 on 1 procs for 783 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 = -829.019731291 -829.020658343 -829.020658343 Force two-norm initial, final = 2.8798 1.69826e-10 Force max component initial, final = 1.97297 6.99059e-11 Final line search alpha, max atom move = 1 6.99059e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 81.73 Neigh | 0.078176 | 0.078176 | 0.078176 | 0.0 | 5.62 Comm | 0.043925 | 0.043925 | 0.043925 | 0.0 | 3.16 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1309 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 204074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204074 -828.7618 -828.7618 1123.7856 237.20974 120.34165 3013.8056 -828.7618 0 204100 -828.77184 -828.77184 -267.59365 -236.51063 -321.04243 -245.22791 -828.77184 0 204200 -828.7729 -828.7729 -27.63398 16.313636 37.567931 -136.78351 -828.7729 0 204300 -828.77291 -828.77291 -0.20930235 -0.031150321 0.26447459 -0.86123134 -828.77291 0 204400 -828.77292 -828.77292 -2.7483488 -3.2343021 -0.42836465 -4.5823798 -828.77292 0 204500 -828.77292 -828.77292 -0.555318 -0.74731401 -0.61448149 -0.3041585 -828.77292 0 204600 -828.77292 -828.77292 0.068439409 0.082135133 0.075166537 0.048016556 -828.77292 0 204644 -828.77292 -828.77292 0.035878986 0.012322285 -0.023017462 0.11833213 -828.77292 0 Loop time of 1.52427 on 1 procs for 570 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 = -828.761802504 -828.772916349 -828.772916349 Force two-norm initial, final = 3.69993 0.000168611 Force max component initial, final = 3.53411 0.000138754 Final line search alpha, max atom move = 1 0.000138754 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0203 | 1.0203 | 1.0203 | 0.0 | 66.94 Neigh | 0.29273 | 0.29273 | 0.29273 | 0.0 | 19.20 Comm | 0.060722 | 0.060722 | 0.060722 | 0.0 | 3.98 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.04 Other | | 0.1497 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204644 -828.50972 -828.50972 1075.5752 -1449.5086 1599.5443 3076.69 -828.50972 0 204700 -828.52123 -828.52123 -80.953969 -118.27087 -106.93839 -17.652644 -828.52123 0 204800 -828.52179 -828.52179 89.856003 129.60836 80.73738 59.222269 -828.52179 0 204900 -828.52181 -828.52181 -2.8972146 -3.3347497 -2.3362506 -3.0206434 -828.52181 0 205000 -828.52181 -828.52181 -0.39796938 -0.53305145 -0.31347209 -0.3473846 -828.52181 0 205100 -828.52181 -828.52181 -0.11838595 -0.27652647 0.050133063 -0.12876444 -828.52181 0 205200 -828.52181 -828.52181 -0.021081499 -0.070985042 0.00081037625 0.0069301694 -828.52181 0 205233 -828.52181 -828.52181 0.0039038855 -0.0086860135 0.01490265 0.0054950202 -828.52181 0 Loop time of 1.20289 on 1 procs for 589 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 = -828.509717283 -828.521808297 -828.521808297 Force two-norm initial, final = 4.54007 2.45871e-05 Force max component initial, final = 3.60856 1.74795e-05 Final line search alpha, max atom move = 1 1.74795e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85987 | 0.85987 | 0.85987 | 0.0 | 71.48 Neigh | 0.19193 | 0.19193 | 0.19193 | 0.0 | 15.96 Comm | 0.045807 | 0.045807 | 0.045807 | 0.0 | 3.81 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.06 Other | | 0.1044 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 164 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205233 -828.18476 -828.18476 1445.5558 -1243.6278 1543.1812 4037.114 -828.18476 0 205300 -828.20364 -828.20364 60.878024 196.61939 -65.439757 51.454439 -828.20364 0 205400 -828.20411 -828.20411 -3.5339463 1.9065015 -4.953461 -7.5548796 -828.20411 0 205500 -828.20412 -828.20412 -4.6439978 -9.5117771 -4.5146722 0.094456035 -828.20412 0 205600 -828.20412 -828.20412 -5.1257993 -11.202971 -5.1184082 0.94398105 -828.20412 0 205700 -828.20412 -828.20412 -0.082420307 -0.65222873 -0.70755873 1.1125265 -828.20412 0 205800 -828.20412 -828.20412 0.0053325752 0.22004441 -0.26278212 0.058735433 -828.20412 0 205900 -828.20412 -828.20412 0.022694822 0.092495554 0.10178622 -0.12619731 -828.20412 0 206000 -828.20412 -828.20412 -0.0137311 -0.15320471 0.0052882119 0.1067232 -828.20412 0 206100 -828.20412 -828.20412 0.00098443344 0.0048216211 -0.0098508735 0.0079825527 -828.20412 0 206200 -828.20412 -828.20412 -0.0043028258 -0.0016868611 -0.0071695769 -0.0040520395 -828.20412 0 206300 -828.20412 -828.20412 1.9877187e-05 -4.3014296e-06 -1.1128901e-05 7.5061891e-05 -828.20412 0 206400 -828.20412 -828.20412 3.043341e-07 1.8889559e-07 3.5908716e-07 3.6501953e-07 -828.20412 0 206427 -828.20412 -828.20412 -2.2775232e-08 -2.0076348e-07 -1.1337037e-07 2.4580815e-07 -828.20412 0 Loop time of 2.45552 on 1 procs for 1194 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 = -828.184763066 -828.20412255 -828.20412255 Force two-norm initial, final = 5.45616 4.333e-10 Force max component initial, final = 4.73595 2.8834e-10 Final line search alpha, max atom move = 1 2.8834e-10 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9321 | 1.9321 | 1.9321 | 0.0 | 78.69 Neigh | 0.22595 | 0.22595 | 0.22595 | 0.0 | 9.20 Comm | 0.078116 | 0.078116 | 0.078116 | 0.0 | 3.18 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.05 Other | | 0.2177 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 195 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206427 -827.85736 -827.85736 1480.4412 -1071.1343 1369.4956 4142.9622 -827.85736 0 206500 -827.87728 -827.87728 33.894142 199.13457 -131.5732 34.121058 -827.87728 0 206600 -827.87773 -827.87773 3.9742682 -3.2439858 7.0519513 8.1148391 -827.87773 0 206700 -827.87774 -827.87774 -1.1507537 0.18265689 -2.5069209 -1.1279972 -827.87774 0 206800 -827.87774 -827.87774 -0.37212521 -0.33015386 0.47949163 -1.2657134 -827.87774 0 206900 -827.87774 -827.87774 -0.079698334 -0.047037003 0.0152708 -0.2073288 -827.87774 0 207000 -827.87774 -827.87774 -0.025506199 -0.10124668 0.041668567 -0.016940484 -827.87774 0 207100 -827.87774 -827.87774 -0.018071732 0.017406462 -0.039682455 -0.031939203 -827.87774 0 207107 -827.87774 -827.87774 0.0236952 0.018950674 0.045747212 0.0063877144 -827.87774 0 Loop time of 1.58821 on 1 procs for 680 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 = -827.857357338 -827.877738667 -827.877738667 Force two-norm initial, final = 5.46365 7.50546e-05 Force max component initial, final = 4.86141 5.36909e-05 Final line search alpha, max atom move = 1 5.36909e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 72.88 Neigh | 0.21898 | 0.21898 | 0.21898 | 0.0 | 13.79 Comm | 0.064149 | 0.064149 | 0.064149 | 0.0 | 4.04 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.05 Other | | 0.1466 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 161 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207107 -827.56356 -827.56356 1350.6917 -877.86554 1133.3259 3796.6149 -827.56356 0 207200 -827.58005 -827.58005 -213.57779 -436.23634 -181.05059 -23.446447 -827.58005 0 207300 -827.58042 -827.58042 -16.96217 -18.281125 -2.1368291 -30.468557 -827.58042 0 207400 -827.58042 -827.58042 -2.4814262 -1.7222099 -2.070482 -3.6515867 -827.58042 0 207500 -827.58042 -827.58042 -0.38566686 -0.36228898 -0.48215035 -0.31256124 -827.58042 0 207600 -827.58042 -827.58042 -0.0012360146 -0.029895869 -0.057584162 0.083771987 -827.58042 0 207700 -827.58042 -827.58042 -0.00025010044 -0.0020353334 -0.00089372379 0.0021787559 -827.58042 0 207740 -827.58042 -827.58042 1.8631006e-07 -8.1446873e-06 -5.0703753e-06 1.3773993e-05 -827.58042 0 Loop time of 1.1331 on 1 procs for 633 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 = -827.563563403 -827.580424323 -827.580424323 Force two-norm initial, final = 4.93854 3.09695e-08 Force max component initial, final = 4.45623 1.61664e-08 Final line search alpha, max atom move = 1 1.61664e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82307 | 0.82307 | 0.82307 | 0.0 | 72.64 Neigh | 0.15363 | 0.15363 | 0.15363 | 0.0 | 13.56 Comm | 0.040131 | 0.040131 | 0.040131 | 0.0 | 3.54 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.1154 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 151 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207740 -827.32238 -827.32238 1136.631 -659.05526 894.14109 3174.8072 -827.32238 0 207800 -827.33367 -827.33367 -14.230731 -4.0809173 -45.949453 7.3381776 -827.33367 0 207900 -827.33405 -827.33405 -3.3291198 -1.7796016 -3.6885953 -4.5191624 -827.33405 0 208000 -827.33406 -827.33406 0.69580632 -2.862862 1.5649212 3.3853597 -827.33406 0 208100 -827.33406 -827.33406 0.47991361 0.48606664 1.7702922 -0.816618 -827.33406 0 208200 -827.33406 -827.33406 0.50529095 0.23474161 0.57906124 0.70207001 -827.33406 0 208300 -827.33406 -827.33406 0.29687212 0.303225 0.22223879 0.36515258 -827.33406 0 208400 -827.33406 -827.33406 -0.12655609 0.3762906 0.025119942 -0.78107881 -827.33406 0 208500 -827.33406 -827.33406 0.0078491868 0.0098062971 0.0066662602 0.0070750031 -827.33406 0 208600 -827.33406 -827.33406 0.0007249773 0.00056676896 0.0008694838 0.00073867913 -827.33406 0 208700 -827.33406 -827.33406 7.212472e-07 -2.5899223e-06 3.9105641e-06 8.4309985e-07 -827.33406 0 208752 -827.33406 -827.33406 1.064016e-08 -2.4932173e-08 7.1869532e-08 -1.5016879e-08 -827.33406 0 Loop time of 2.68633 on 1 procs for 1012 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 = -827.322384505 -827.33405834 -827.33405834 Force two-norm initial, final = 4.09269 1.00202e-10 Force max component initial, final = 3.72735 8.43932e-11 Final line search alpha, max atom move = 1 8.43932e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1792 | 2.1792 | 2.1792 | 0.0 | 81.12 Neigh | 0.17703 | 0.17703 | 0.17703 | 0.0 | 6.59 Comm | 0.079732 | 0.079732 | 0.079732 | 0.0 | 2.97 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.04 Other | | 0.249 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 153 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208752 -827.14463 -827.14463 846.92706 -455.4105 642.73825 2353.4534 -827.14463 0 208800 -827.1509 -827.1509 -12.510946 1.9727555 -37.164383 -2.3412097 -827.1509 0 208900 -827.15111 -827.15111 -67.959435 -64.359785 -47.160772 -92.357747 -827.15111 0 209000 -827.15112 -827.15112 2.285243 1.4161401 4.6932823 0.74630663 -827.15112 0 209100 -827.15112 -827.15112 0.14254039 0.20219224 0.13382645 0.091602492 -827.15112 0 209200 -827.15112 -827.15112 -0.0011019638 0.013907065 0.00051385012 -0.017726807 -827.15112 0 209264 -827.15112 -827.15112 0.015129495 0.053188633 0.034327449 -0.042127596 -827.15112 0 Loop time of 1.34572 on 1 procs for 512 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 = -827.144632147 -827.151116182 -827.151116182 Force two-norm initial, final = 3.02071 8.97405e-05 Force max component initial, final = 2.76365 6.24722e-05 Final line search alpha, max atom move = 1 6.24722e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 78.24 Neigh | 0.11905 | 0.11905 | 0.11905 | 0.0 | 8.85 Comm | 0.041738 | 0.041738 | 0.041738 | 0.0 | 3.10 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.04 Other | | 0.1314 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 105 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 : 209264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209264 -827.03454 -827.03454 492.10469 -301.27037 348.72302 1428.8614 -827.03454 0 209300 -827.03685 -827.03685 90.807931 133.30024 -17.249632 156.37318 -827.03685 0 209400 -827.03703 -827.03703 0.64951212 7.7296391 -3.0361251 -2.7449776 -827.03703 0 209500 -827.03703 -827.03703 -0.49365865 -3.1295406 1.1286369 0.51992777 -827.03703 0 209600 -827.03703 -827.03703 -0.029139331 0.79998921 -2.4407978 1.5533906 -827.03703 0 209700 -827.03703 -827.03703 0.21932901 0.55795048 -0.3033704 0.40340696 -827.03703 0 209800 -827.03703 -827.03703 0.044687961 0.030329022 0.10006442 0.0036704451 -827.03703 0 209900 -827.03703 -827.03703 -0.011756521 -0.022644575 -0.0080528662 -0.0045721201 -827.03703 0 210000 -827.03703 -827.03703 -0.0016121555 -9.2592543e-05 0.044708391 -0.049452265 -827.03703 0 210100 -827.03703 -827.03703 -1.1804852e-05 -4.9454514e-05 -5.8968839e-05 7.3008796e-05 -827.03703 0 210200 -827.03703 -827.03703 7.9177649e-08 4.4318084e-07 -3.8258553e-07 1.7693764e-07 -827.03703 0 210266 -827.03703 -827.03703 2.0072371e-08 3.1788814e-08 8.330503e-09 2.0097796e-08 -827.03703 0 Loop time of 1.88239 on 1 procs for 1002 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 = -827.034536973 -827.037034768 -827.037034768 Force two-norm initial, final = 1.83014 5.0589e-11 Force max component initial, final = 1.67819 3.73405e-11 Final line search alpha, max atom move = 1 3.73405e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5679 | 1.5679 | 1.5679 | 0.0 | 83.29 Neigh | 0.097733 | 0.097733 | 0.097733 | 0.0 | 5.19 Comm | 0.055738 | 0.055738 | 0.055738 | 0.0 | 2.96 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.05 Other | | 0.1598 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 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 : 210266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210266 -826.99429 -826.99429 174.93231 -107.84776 113.6973 518.9474 -826.99429 0 210300 -826.99462 -826.99462 -26.179045 -16.266742 -35.613442 -26.656952 -826.99462 0 210400 -826.99464 -826.99464 -0.92281653 11.569234 -1.8810268 -12.456657 -826.99464 0 210500 -826.99464 -826.99464 -0.25390815 -0.16858708 -0.21862601 -0.37451136 -826.99464 0 210600 -826.99464 -826.99464 -0.13052998 -0.071373981 -0.21344463 -0.10677134 -826.99464 0 210640 -826.99464 -826.99464 0.0081608435 0.12770046 -0.18822705 0.085009123 -826.99464 0 Loop time of 1.09828 on 1 procs for 374 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 = -826.994288961 -826.994636205 -826.994636205 Force two-norm initial, final = 0.662523 0.000355213 Force max component initial, final = 0.609564 0.000221102 Final line search alpha, max atom move = 1 0.000221102 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86485 | 0.86485 | 0.86485 | 0.0 | 78.75 Neigh | 0.099369 | 0.099369 | 0.099369 | 0.0 | 9.05 Comm | 0.024584 | 0.024584 | 0.024584 | 0.0 | 2.24 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.04 Other | | 0.109 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 210640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210640 -827.02397 -827.02397 -115.4258 61.121441 -54.806553 -352.59229 -827.02397 0 210700 -827.02412 -827.02412 -9.2059446 -12.558769 -3.7085612 -11.350504 -827.02412 0 210800 -827.02412 -827.02412 0.48567538 -1.4183201 0.30056641 2.5747798 -827.02412 0 210900 -827.02412 -827.02412 -0.033765172 0.068366071 -0.53048304 0.36082145 -827.02412 0 211000 -827.02412 -827.02412 -0.11964219 -0.14238865 -0.11066136 -0.10587655 -827.02412 0 211100 -827.02412 -827.02412 -0.00039023548 -0.00096653069 -0.00098864987 0.0007844741 -827.02412 0 211200 -827.02412 -827.02412 -4.168471e-05 -2.9056269e-05 -1.0303634e-05 -8.5694226e-05 -827.02412 0 211237 -827.02412 -827.02412 5.7986187e-05 5.3873203e-05 7.6688749e-05 4.3396609e-05 -827.02412 0 Loop time of 1.16828 on 1 procs for 597 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 = -827.023970171 -827.024122726 -827.024122726 Force two-norm initial, final = 0.441539 1.22197e-07 Force max component initial, final = 0.414176 9.00808e-08 Final line search alpha, max atom move = 1 9.00808e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87808 | 0.87808 | 0.87808 | 0.0 | 75.16 Neigh | 0.13825 | 0.13825 | 0.13825 | 0.0 | 11.83 Comm | 0.034045 | 0.034045 | 0.034045 | 0.0 | 2.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.05 Other | | 0.1171 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 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 : 211237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211237 -827.1239 -827.1239 -442.02848 236.42683 -322.66496 -1239.8473 -827.1239 0 211300 -827.1257 -827.1257 -35.988964 -30.663278 -50.147248 -27.156366 -827.1257 0 211400 -827.12579 -827.12579 -12.776448 -2.9506165 -18.535035 -16.843693 -827.12579 0 211500 -827.1258 -827.1258 -1.0974526 -0.46317321 -2.5047096 -0.32447497 -827.1258 0 211600 -827.1258 -827.1258 -0.58593502 -1.4953291 -0.31166851 0.049192555 -827.1258 0 211700 -827.1258 -827.1258 0.25928836 0.94078101 -0.50058971 0.33767378 -827.1258 0 211800 -827.1258 -827.1258 -0.0093117292 0.025199744 -0.014524857 -0.038610075 -827.1258 0 211900 -827.1258 -827.1258 -0.021322898 -0.0052564223 -0.048539775 -0.010172497 -827.1258 0 212000 -827.1258 -827.1258 0.00037058771 0.0003678287 0.00039388589 0.00035004855 -827.1258 0 212100 -827.1258 -827.1258 8.8352867e-09 8.1045986e-08 -2.4921617e-08 -2.9618509e-08 -827.1258 0 212194 -827.1258 -827.1258 -5.5116387e-09 -6.6760874e-09 -5.1794814e-09 -4.6793472e-09 -827.1258 0 Loop time of 1.98899 on 1 procs for 957 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 = -827.123904696 -827.125795689 -827.125795689 Force two-norm initial, final = 1.58502 1.81506e-11 Force max component initial, final = 1.45636 7.84106e-12 Final line search alpha, max atom move = 1 7.84106e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6359 | 1.6359 | 1.6359 | 0.0 | 82.25 Neigh | 0.098536 | 0.098536 | 0.098536 | 0.0 | 4.95 Comm | 0.07462 | 0.07462 | 0.07462 | 0.0 | 3.75 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.05 Other | | 0.1787 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 212194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212194 -827.29203 -827.29203 -709.27626 451.51562 -537.45564 -2041.8888 -827.29203 0 212200 -827.29564 -827.29564 -141.01081 -147.98743 -234.15654 -40.888465 -827.29564 0 212300 -827.2973 -827.2973 3.7078158 -6.3784382 11.304823 6.1970627 -827.2973 0 212400 -827.29732 -827.29732 -0.33092051 -1.3023113 0.19840839 0.11114137 -827.29732 0 212500 -827.29732 -827.29732 0.44214592 0.61321459 0.34896588 0.3642573 -827.29732 0 212600 -827.29732 -827.29732 0.002124312 0.030018514 0.017254694 -0.040900272 -827.29732 0 212700 -827.29732 -827.29732 0.0014098265 -0.0031026583 -0.0018747439 0.0092068817 -827.29732 0 212800 -827.29732 -827.29732 0.00023768407 0.00017617441 0.00025745783 0.00027941997 -827.29732 0 212900 -827.29732 -827.29732 2.1743747e-06 2.1732264e-06 2.2080956e-06 2.1418022e-06 -827.29732 0 213000 -827.29732 -827.29732 6.232689e-08 2.1139834e-07 -5.042563e-07 4.7983863e-07 -827.29732 0 213067 -827.29732 -827.29732 9.9657034e-09 1.6176475e-08 9.5016212e-11 1.3625619e-08 -827.29732 0 Loop time of 2.14017 on 1 procs for 873 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 = -827.292027116 -827.297317833 -827.297317833 Force two-norm initial, final = 2.62761 2.64137e-11 Force max component initial, final = 2.39824 1.8996e-11 Final line search alpha, max atom move = 1 1.8996e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6911 | 1.6911 | 1.6911 | 0.0 | 79.02 Neigh | 0.2094 | 0.2094 | 0.2094 | 0.0 | 9.78 Comm | 0.059543 | 0.059543 | 0.059543 | 0.0 | 2.78 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.05 Other | | 0.1788 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 130 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 : 213067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213067 -827.5233 -827.5233 -984.24295 577.56455 -755.50191 -2774.7915 -827.5233 0 213100 -827.53237 -827.53237 -0.83368451 -261.67316 18.201389 240.97072 -827.53237 0 213200 -827.53322 -827.53322 -10.683181 -2.3887849 -10.796355 -18.864402 -827.53322 0 213300 -827.53324 -827.53324 1.81406 6.0408887 3.2810768 -3.8797854 -827.53324 0 213400 -827.53325 -827.53325 -0.80057786 -1.6206791 -0.080444092 -0.70061036 -827.53325 0 213500 -827.53325 -827.53325 0.00055502167 -0.012543947 0.0023126058 0.011896406 -827.53325 0 213600 -827.53325 -827.53325 0.0011531937 0.0011106711 0.0090652458 -0.0067163358 -827.53325 0 213700 -827.53325 -827.53325 0.00017990011 -0.0010023749 0.0001898851 0.0013521901 -827.53325 0 213800 -827.53325 -827.53325 1.0371001e-05 2.3748323e-05 -3.4985411e-06 1.0863222e-05 -827.53325 0 213900 -827.53325 -827.53325 -2.1655989e-07 -2.5660826e-07 -1.6738116e-07 -2.2569025e-07 -827.53325 0 213946 -827.53325 -827.53325 2.804267e-08 1.7970576e-08 2.3339947e-08 4.2817488e-08 -827.53325 0 Loop time of 3.57764 on 1 procs for 879 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 = -827.523297312 -827.533245932 -827.533245932 Force two-norm initial, final = 3.56977 1.1531e-10 Force max component initial, final = 3.25856 5.02838e-11 Final line search alpha, max atom move = 1 5.02838e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6674 | 2.6674 | 2.6674 | 0.0 | 74.56 Neigh | 0.43091 | 0.43091 | 0.43091 | 0.0 | 12.04 Comm | 0.13846 | 0.13846 | 0.13846 | 0.0 | 3.87 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.03 Other | | 0.3394 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213946 -827.80846 -827.80846 -1207.9549 731.81768 -978.56697 -3377.1154 -827.80846 0 214000 -827.82261 -827.82261 -146.37425 -168.05074 -176.97436 -94.097649 -827.82261 0 214100 -827.82336 -827.82336 41.698401 -25.186009 43.716282 106.56493 -827.82336 0 214200 -827.82337 -827.82337 -0.38874847 -9.1548918 4.7394335 3.2492129 -827.82337 0 214300 -827.82338 -827.82338 0.84988552 0.31325424 1.2160805 1.0203218 -827.82338 0 214400 -827.82338 -827.82338 0.14176507 -0.20139663 0.054947516 0.57174433 -827.82338 0 214500 -827.82338 -827.82338 0.14225182 0.074602167 0.18563317 0.16652011 -827.82338 0 214600 -827.82338 -827.82338 0.0091027765 0.0091731159 0.010436728 0.007698485 -827.82338 0 Loop time of 2.76774 on 1 procs for 654 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 = -827.808456876 -827.823376167 -827.823376167 Force two-norm initial, final = 4.36811 4.58176e-05 Force max component initial, final = 3.96507 1.22513e-05 Final line search alpha, max atom move = 1 1.22513e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9252 | 1.9252 | 1.9252 | 0.0 | 69.56 Neigh | 0.48351 | 0.48351 | 0.48351 | 0.0 | 17.47 Comm | 0.095221 | 0.095221 | 0.095221 | 0.0 | 3.44 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.03 Other | | 0.2628 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214600 -828.12979 -828.12979 -1342.092 899.99009 -1173.6124 -3752.6537 -828.12979 0 214700 -828.14811 -828.14811 -82.96543 -153.46885 -144.55419 49.126748 -828.14811 0 214800 -828.14835 -828.14835 -1.3171193 -0.45229849 0.33856834 -3.8376277 -828.14835 0 214900 -828.14836 -828.14836 4.0759026 8.4960705 2.4314418 1.3001954 -828.14836 0 215000 -828.14836 -828.14836 -0.18696843 -3.08249 2.2455888 0.27599592 -828.14836 0 215100 -828.14836 -828.14836 -0.035914503 -0.21308868 0.0083626732 0.0969825 -828.14836 0 215200 -828.14836 -828.14836 0.031199364 0.017493142 0.077887815 -0.001782867 -828.14836 0 215245 -828.14836 -828.14836 0.076404586 0.070616192 0.079101692 0.079495873 -828.14836 0 Loop time of 2.61413 on 1 procs for 645 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 = -828.129793749 -828.148356178 -828.148356178 Force two-norm initial, final = 4.90112 0.000163987 Force max component initial, final = 4.40488 9.33173e-05 Final line search alpha, max atom move = 1 9.33173e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9005 | 1.9005 | 1.9005 | 0.0 | 72.70 Neigh | 0.40091 | 0.40091 | 0.40091 | 0.0 | 15.34 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 4.08 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00080657 | 0.00080657 | 0.00080657 | 0.0 | 0.03 Other | | 0.2051 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215245 -828.45511 -828.45511 -1300.4446 1106.3627 -1344.1222 -3663.5744 -828.45511 0 215300 -828.47277 -828.47277 373.24061 460.16065 1072.7363 -413.17511 -828.47277 0 215400 -828.47361 -828.47361 0.12459887 -4.2262576 -0.042716224 4.6427704 -828.47361 0 215500 -828.47362 -828.47362 -15.213868 -16.037455 -24.243792 -5.3603561 -828.47362 0 215600 -828.47362 -828.47362 0.38026654 0.30982005 0.50370053 0.32727903 -828.47362 0 215700 -828.47362 -828.47362 -0.035908857 -0.077365798 -0.030992937 0.00063216378 -828.47362 0 215800 -828.47362 -828.47362 -0.0068582003 -0.0017747964 -0.013116229 -0.0056835753 -828.47362 0 215900 -828.47362 -828.47362 -0.0010723077 -0.00062741274 -0.0016625114 -0.00092699879 -828.47362 0 216000 -828.47362 -828.47362 9.6014642e-05 0.00010029493 0.00012450488 6.3244114e-05 -828.47362 0 216100 -828.47362 -828.47362 -2.855188e-09 -8.6753164e-08 6.638021e-08 1.180739e-08 -828.47362 0 216174 -828.47362 -828.47362 2.6841338e-08 4.7248044e-08 7.5537e-08 -4.226103e-08 -828.47362 0 Loop time of 3.48329 on 1 procs for 929 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 = -828.455113319 -828.473623239 -828.473623239 Force two-norm initial, final = 4.92487 1.19302e-10 Force max component initial, final = 4.29913 8.86273e-11 Final line search alpha, max atom move = 1 8.86273e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6367 | 2.6367 | 2.6367 | 0.0 | 75.70 Neigh | 0.31897 | 0.31897 | 0.31897 | 0.0 | 9.16 Comm | 0.083915 | 0.083915 | 0.083915 | 0.0 | 2.41 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.03 Other | | 0.4424 | | | 12.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 144 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 : 216174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216174 -828.73215 -828.73215 -1087.2283 1270.6689 -1465.5477 -3066.806 -828.73215 0 216200 -828.74411 -828.74411 58.470331 78.622806 -32.503311 129.2915 -828.74411 0 216300 -828.74519 -828.74519 -47.009056 -26.269187 -14.504458 -100.25352 -828.74519 0 216400 -828.74528 -828.74528 -0.18570108 2.3834601 2.292958 -5.2335213 -828.74528 0 216500 -828.74528 -828.74528 0.71861427 -3.9214316 4.4028327 1.6744417 -828.74528 0 216600 -828.74528 -828.74528 0.090365531 0.44204871 0.0078610674 -0.17881319 -828.74528 0 216700 -828.74528 -828.74528 0.21141114 0.36646121 0.11807938 0.14969283 -828.74528 0 216800 -828.74528 -828.74528 -0.0078508612 0.0014339925 0.052263916 -0.077250492 -828.74528 0 216900 -828.74528 -828.74528 0.0032267353 0.012948812 0.0014967593 -0.0047653652 -828.74528 0 217000 -828.74528 -828.74528 0.0012843266 0.00012880652 -0.0021073029 0.0058314761 -828.74528 0 217100 -828.74528 -828.74528 -0.0032238213 -0.0032422148 -0.00267158 -0.0037576693 -828.74528 0 217200 -828.74528 -828.74528 0.00099939799 0.0016435595 0.0019708482 -0.00061621375 -828.74528 0 217239 -828.74528 -828.74528 1.615718e-06 -3.8855467e-05 4.5406494e-05 -1.7038726e-06 -828.74528 0 Loop time of 3.13968 on 1 procs for 1065 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 = -828.732152935 -828.745277702 -828.745277702 Force two-norm initial, final = 4.38875 1.85172e-07 Force max component initial, final = 3.59787 5.3266e-08 Final line search alpha, max atom move = 1 5.3266e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3711 | 2.3711 | 2.3711 | 0.0 | 75.52 Neigh | 0.28932 | 0.28932 | 0.28932 | 0.0 | 9.21 Comm | 0.13551 | 0.13551 | 0.13551 | 0.0 | 4.32 Output | 0.014958 | 0.014958 | 0.014958 | 0.0 | 0.48 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.04 Other | | 0.3276 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 178 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 : 217239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217239 -828.88819 -828.88819 -556.23721 1445.131 -1466.4152 -1647.4275 -828.88819 0 217300 -828.89229 -828.89229 20.455842 -37.268758 49.452093 49.184192 -828.89229 0 217400 -828.89241 -828.89241 21.741245 18.365786 40.545027 6.3129224 -828.89241 0 217500 -828.89241 -828.89241 -0.61993012 0.019197451 -1.1741389 -0.70484897 -828.89241 0 217600 -828.89241 -828.89241 0.33793652 0.52903364 0.60655494 -0.12177903 -828.89241 0 217700 -828.89241 -828.89241 0.045828852 0.07772048 0.043229227 0.016536849 -828.89241 0 217800 -828.89241 -828.89241 0.0027871065 0.003593775 0.005514353 -0.00074680855 -828.89241 0 217900 -828.89241 -828.89241 -5.640512e-05 3.0948331e-05 -0.00046875719 0.0002685935 -828.89241 0 218000 -828.89241 -828.89241 -3.3773112e-07 -6.5984846e-07 -2.7608426e-07 -7.7260618e-08 -828.89241 0 218100 -828.89241 -828.89241 -3.4102274e-08 -1.6538748e-07 2.8795574e-08 3.4285082e-08 -828.89241 0 218200 -828.89241 -828.89241 -3.8325449e-09 -2.9606619e-09 -2.0345942e-09 -6.5023787e-09 -828.89241 0 218217 -828.89241 -828.89241 -1.0129434e-08 -2.0395593e-09 -1.0129778e-08 -1.8218964e-08 -828.89241 0 Loop time of 3.10561 on 1 procs for 978 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.888188441 -828.892414563 -828.892414563 Force two-norm initial, final = 3.14955 2.68661e-11 Force max component initial, final = 1.93229 2.13702e-11 Final line search alpha, max atom move = 1 2.13702e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4718 | 2.4718 | 2.4718 | 0.0 | 79.59 Neigh | 0.24178 | 0.24178 | 0.24178 | 0.0 | 7.79 Comm | 0.12041 | 0.12041 | 0.12041 | 0.0 | 3.88 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.04 Other | | 0.2702 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 140 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 : 218217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218217 -828.84604 -828.84604 255.07677 1520.0644 -1354.9609 600.12687 -828.84604 0 218300 -828.8467 -828.8467 -2.3970927 -2.8312533 -3.1132227 -1.2468022 -828.8467 0 218400 -828.84671 -828.84671 -0.025449731 -1.3497539 1.1716771 0.10172765 -828.84671 0 218500 -828.84671 -828.84671 0.083901078 0.31249935 -0.25848749 0.19769138 -828.84671 0 218600 -828.84671 -828.84671 -0.017629051 -0.011311408 -0.024106881 -0.017468863 -828.84671 0 218700 -828.84671 -828.84671 -0.0037531912 -0.004174089 -0.0037417686 -0.0033437162 -828.84671 0 218800 -828.84671 -828.84671 -1.4205938e-06 1.2494735e-06 -2.4091079e-06 -3.102147e-06 -828.84671 0 218900 -828.84671 -828.84671 -6.0761148e-07 -5.4417592e-07 -8.7295711e-07 -4.0570142e-07 -828.84671 0 Loop time of 1.96691 on 1 procs for 683 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 = -828.84604477 -828.846708217 -828.846708217 Force two-norm initial, final = 2.49579 1.32035e-09 Force max component initial, final = 1.7827 1.02403e-09 Final line search alpha, max atom move = 1 1.02403e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 78.87 Neigh | 0.18217 | 0.18217 | 0.18217 | 0.0 | 9.26 Comm | 0.043448 | 0.043448 | 0.043448 | 0.0 | 2.21 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.04 Other | | 0.189 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 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 : 218900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218900 -828.56426 -828.56426 1190.9969 1454.1707 -1128.263 3247.083 -828.56426 0 219000 -828.57735 -828.57735 1.927985 -27.190964 37.595746 -4.6208269 -828.57735 0 219100 -828.5774 -828.5774 -8.2401564 -12.599413 -13.778508 1.6574519 -828.5774 0 219200 -828.5774 -828.5774 -1.6948563 -6.2223286 5.522015 -4.3842551 -828.5774 0 219300 -828.5774 -828.5774 -0.01609428 -0.86150146 0.70993515 0.10328347 -828.5774 0 219400 -828.5774 -828.5774 -0.00037131893 -0.0046191789 0.021435424 -0.017930202 -828.5774 0 219500 -828.5774 -828.5774 -0.00010649578 -0.00030175536 -0.00031682629 0.00029909431 -828.5774 0 219600 -828.5774 -828.5774 0.00011031992 9.2200891e-05 9.6841092e-05 0.00014191777 -828.5774 0 219700 -828.5774 -828.5774 -6.6103222e-08 1.514814e-07 -2.2201623e-07 -1.2777483e-07 -828.5774 0 219718 -828.5774 -828.5774 -3.3509699e-08 1.4789803e-07 -1.3519101e-07 -1.1323612e-07 -828.5774 0 Loop time of 2.68844 on 1 procs for 818 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.564257306 -828.577401067 -828.577401067 Force two-norm initial, final = 4.5236 2.71332e-10 Force max component initial, final = 3.80829 1.73479e-10 Final line search alpha, max atom move = 1 1.73479e-10 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0043 | 2.0043 | 2.0043 | 0.0 | 74.55 Neigh | 0.32452 | 0.32452 | 0.32452 | 0.0 | 12.07 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 3.89 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.04 Other | | 0.2539 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 138 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 : 219718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219718 -828.07126 -828.07126 2123.5639 1229.5714 -806.68968 5947.8099 -828.07126 0 219800 -828.11174 -828.11174 72.977981 12.738334 -90.918079 297.11369 -828.11174 0 219900 -828.11225 -828.11225 19.282382 16.854609 13.500801 27.491735 -828.11225 0 220000 -828.11227 -828.11227 0.33962006 1.0091998 -5.9884489 5.9981092 -828.11227 0 220100 -828.11227 -828.11227 0.90508581 1.1798242 2.5355744 -1.0001412 -828.11227 0 220200 -828.11227 -828.11227 -0.3643404 0.043249364 -0.72566365 -0.41060691 -828.11227 0 220300 -828.11227 -828.11227 0.11592652 -0.10129473 0.5010266 -0.051952327 -828.11227 0 220400 -828.11227 -828.11227 0.011831853 0.16892851 -0.1690688 0.035635842 -828.11227 0 220500 -828.11227 -828.11227 -0.039750584 -0.020924389 -0.058119288 -0.040208074 -828.11227 0 220600 -828.11227 -828.11227 -4.1194929e-06 4.5621442e-06 -9.8082004e-06 -7.1124226e-06 -828.11227 0 220700 -828.11227 -828.11227 -9.4235096e-08 -1.5324536e-07 4.7374512e-08 -1.7683444e-07 -828.11227 0 220791 -828.11227 -828.11227 -4.6352152e-08 4.4229012e-08 -1.0514674e-07 -7.8138725e-08 -828.11227 0 Loop time of 4.2664 on 1 procs for 1073 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 = -828.071256196 -828.112270999 -828.112270999 Force two-norm initial, final = 7.48085 1.64667e-10 Force max component initial, final = 6.97727 1.23403e-10 Final line search alpha, max atom move = 1 1.23403e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2605 | 3.2605 | 3.2605 | 0.0 | 76.42 Neigh | 0.48594 | 0.48594 | 0.48594 | 0.0 | 11.39 Comm | 0.14852 | 0.14852 | 0.14852 | 0.0 | 3.48 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.01 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.03 Other | | 0.3697 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 180 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 : 220791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220791 -827.45288 -827.45288 2805.5486 905.29784 -488.93519 8000.2832 -827.45288 0 220800 -827.50581 -827.50581 -1077.0953 -5731.0328 1928.0992 571.64779 -827.50581 0 220900 -827.52233 -827.52233 -50.705023 -15.587311 -92.201063 -44.326694 -827.52233 0 221000 -827.52247 -827.52247 -3.1572067 -3.5078261 -7.4929918 1.5291979 -827.52247 0 221100 -827.52248 -827.52248 3.8150739 -1.9849427 6.8068636 6.6233006 -827.52248 0 221200 -827.52248 -827.52248 -0.36433612 -0.067351889 -0.83317655 -0.19247991 -827.52248 0 221300 -827.52248 -827.52248 0.068919449 0.026919893 0.054490517 0.12534794 -827.52248 0 221400 -827.52248 -827.52248 -0.084639804 -0.14850282 -0.13659321 0.031176608 -827.52248 0 221500 -827.52248 -827.52248 -0.016537369 0.087451602 0.019887933 -0.15695164 -827.52248 0 221600 -827.52248 -827.52248 3.3240159e-05 -9.8613768e-05 -0.00068116654 0.00087950079 -827.52248 0 221700 -827.52248 -827.52248 -1.6496461e-07 -2.3405521e-07 -1.6188576e-07 -9.8952856e-08 -827.52248 0 221800 -827.52248 -827.52248 4.0722058e-08 6.7525082e-08 3.5232348e-08 1.9408745e-08 -827.52248 0 221843 -827.52248 -827.52248 1.9837042e-08 2.0775624e-08 3.2077537e-08 6.6579649e-09 -827.52248 0 Loop time of 4.26804 on 1 procs for 1052 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 = -827.452876004 -827.522484347 -827.522484347 Force two-norm initial, final = 9.85495 4.80999e-11 Force max component initial, final = 9.38851 3.76634e-11 Final line search alpha, max atom move = 1 3.76634e-11 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2609 | 3.2609 | 3.2609 | 0.0 | 76.40 Neigh | 0.41126 | 0.41126 | 0.41126 | 0.0 | 9.64 Comm | 0.14577 | 0.14577 | 0.14577 | 0.0 | 3.42 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.03 Other | | 0.4483 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221843 -826.79947 -826.79947 3070.6695 492.61907 -253.34766 8972.7371 -826.79947 0 221900 -826.88177 -826.88177 -199.68689 -196.83625 -47.276755 -354.94767 -826.88177 0 222000 -826.88349 -826.88349 79.832735 13.571905 143.71809 82.208207 -826.88349 0 222100 -826.88406 -826.88406 1.7882989 18.390737 -16.175974 3.1501333 -826.88406 0 222200 -826.88407 -826.88407 0.39332011 0.89917368 -0.26284539 0.54363206 -826.88407 0 222300 -826.88407 -826.88407 0.089632826 0.047292792 0.090425444 0.13118024 -826.88407 0 222400 -826.88407 -826.88407 0.14288909 -0.0060531841 0.11833614 0.31638431 -826.88407 0 222500 -826.88407 -826.88407 0.072049738 -0.1278784 0.206674 0.13735362 -826.88407 0 222503 -826.88407 -826.88407 -0.097223356 0.03059859 -0.060599389 -0.26166927 -826.88407 0 Loop time of 2.85984 on 1 procs for 660 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 = -826.799470223 -826.884066585 -826.884066585 Force two-norm initial, final = 10.9866 0.000345454 Force max component initial, final = 10.535 0.000307203 Final line search alpha, max atom move = 1 0.000307203 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0843 | 2.0843 | 2.0843 | 0.0 | 72.88 Neigh | 0.42084 | 0.42084 | 0.42084 | 0.0 | 14.72 Comm | 0.083982 | 0.083982 | 0.083982 | 0.0 | 2.94 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.03 Other | | 0.2697 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 199 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222503 -826.17006 -826.17006 3067.3595 144.8064 -83.165109 9140.4372 -826.17006 0 222600 -826.25503 -826.25503 400.98522 312.20676 666.1481 224.60079 -826.25503 0 222700 -826.25552 -826.25552 4.0419608 2.7301807 3.367971 6.0277306 -826.25552 0 222800 -826.25555 -826.25555 -1.7389299 -1.5594128 -2.4324275 -1.2249493 -826.25555 0 222900 -826.25555 -826.25555 0.10812648 0.51324065 -0.18668056 -0.0021806485 -826.25555 0 223000 -826.25555 -826.25555 1.0433853 1.3028209 0.86248113 0.96485388 -826.25555 0 223100 -826.25555 -826.25555 -0.020191061 -0.018274833 -0.022978733 -0.019319617 -826.25555 0 223200 -826.25555 -826.25555 -0.0088657313 -0.010359986 -0.01409336 -0.0021438484 -826.25555 0 223300 -826.25555 -826.25555 -9.0130866e-08 -1.792574e-06 -2.8982789e-07 1.8120093e-06 -826.25555 0 223382 -826.25555 -826.25555 2.998077e-07 5.2452526e-07 5.4021844e-08 3.20876e-07 -826.25555 0 Loop time of 3.75762 on 1 procs for 879 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 = -826.170061162 -826.255550339 -826.255550339 Force two-norm initial, final = 11.1664 7.26828e-10 Force max component initial, final = 10.738 6.16637e-10 Final line search alpha, max atom move = 1 6.16637e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7696 | 2.7696 | 2.7696 | 0.0 | 73.71 Neigh | 0.5001 | 0.5001 | 0.5001 | 0.0 | 13.31 Comm | 0.11622 | 0.11622 | 0.11622 | 0.0 | 3.09 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.03 Other | | 0.3702 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 211 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223382 -825.59567 -825.59567 2877.4008 -102.08449 -4.3462931 8738.6331 -825.59567 0 223400 -825.66249 -825.66249 200.31075 65.82228 297.61529 237.49468 -825.66249 0 223500 -825.67244 -825.67244 5.4350511 6.4843616 -14.549836 24.370627 -825.67244 0 223600 -825.6725 -825.6725 8.0113266 27.058996 24.583355 -27.608371 -825.6725 0 223700 -825.6725 -825.6725 -4.0956799 -3.0673831 -9.9395607 0.71990396 -825.6725 0 223800 -825.6725 -825.6725 4.4576269 4.4545516 5.3029037 3.6154253 -825.6725 0 223900 -825.6725 -825.6725 0.1135004 -0.13830008 0.17435607 0.3044452 -825.6725 0 224000 -825.6725 -825.6725 0.015674792 -0.024981109 0.030789199 0.041216286 -825.6725 0 224100 -825.6725 -825.6725 0.0022203507 0.0031759813 0.0015537696 0.0019313013 -825.6725 0 224200 -825.6725 -825.6725 -6.0173291e-07 -1.9429689e-07 -5.9722096e-07 -1.0136809e-06 -825.6725 0 224267 -825.6725 -825.6725 -3.7262857e-08 -1.1447813e-08 -3.4593394e-08 -6.5747365e-08 -825.6725 0 Loop time of 3.39454 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 = -825.595674448 -825.672504941 -825.672504941 Force two-norm initial, final = 10.6653 1.77695e-10 Force max component initial, final = 10.272 7.72808e-11 Final line search alpha, max atom move = 1 7.72808e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4118 | 2.4118 | 2.4118 | 0.0 | 71.05 Neigh | 0.48927 | 0.48927 | 0.48927 | 0.0 | 14.41 Comm | 0.13274 | 0.13274 | 0.13274 | 0.0 | 3.91 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0010991 | 0.0010991 | 0.0010991 | 0.0 | 0.03 Other | | 0.3593 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 175 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224267 -825.08904 -825.08904 2561.3202 -263.44008 28.65215 7918.7485 -825.08904 0 224300 -825.1485 -825.1485 131.41592 212.9138 49.088763 132.24518 -825.1485 0 224400 -825.1522 -825.1522 -55.164171 -87.048259 -31.364057 -47.080195 -825.1522 0 224500 -825.15232 -825.15232 1.2696653 3.4341627 1.3943164 -1.0194831 -825.15232 0 224600 -825.15232 -825.15232 6.5253722 10.980693 2.1438038 6.4516198 -825.15232 0 224700 -825.15233 -825.15233 6.6361513 5.7450513 7.0832715 7.0801312 -825.15233 0 224800 -825.15233 -825.15233 -0.092047832 -0.023515795 -0.099054485 -0.15357322 -825.15233 0 224900 -825.15233 -825.15233 -0.00053773752 0.0017042752 0.0017578963 -0.0050753841 -825.15233 0 225000 -825.15233 -825.15233 -2.9210552e-07 5.0018958e-07 -2.429516e-06 1.0530098e-06 -825.15233 0 225095 -825.15233 -825.15233 -1.8957378e-08 3.0363324e-08 -6.6727239e-08 -2.0508217e-08 -825.15233 0 Loop time of 2.2983 on 1 procs for 828 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.089038365 -825.152327824 -825.152327824 Force two-norm initial, final = 9.66669 1.63672e-10 Force max component initial, final = 9.31365 7.85192e-11 Final line search alpha, max atom move = 1 7.85192e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6962 | 1.6962 | 1.6962 | 0.0 | 73.80 Neigh | 0.30267 | 0.30267 | 0.30267 | 0.0 | 13.17 Comm | 0.064862 | 0.064862 | 0.064862 | 0.0 | 2.82 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.04 Other | | 0.2334 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 252 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225095 -824.65374 -824.65374 2257.7253 -295.99395 75.280659 6993.8893 -824.65374 0 225100 -824.68365 -824.68365 -4691.9321 -4477.4012 -4031.7727 -5566.6223 -824.68365 0 225200 -824.70188 -824.70188 289.14854 -79.586382 622.50879 324.52321 -824.70188 0 225300 -824.70279 -824.70279 -9.3653162 -4.2731871 -5.4246606 -18.398101 -824.70279 0 225400 -824.70279 -824.70279 -1.525596 -10.876944 -1.4256299 7.7257862 -824.70279 0 225500 -824.7028 -824.7028 -0.87107677 -1.2111198 0.026709676 -1.4288202 -824.7028 0 225600 -824.7028 -824.7028 -0.081200836 -0.53718603 -0.13438391 0.42796743 -824.7028 0 225700 -824.7028 -824.7028 -0.0011426259 0.0010465396 -0.0035101766 -0.00096424063 -824.7028 0 225800 -824.7028 -824.7028 -1.4264782e-07 1.3053519e-05 -6.2441541e-06 -7.2373083e-06 -824.7028 0 225900 -824.7028 -824.7028 7.5189513e-08 7.6422213e-08 1.6507921e-08 1.3263841e-07 -824.7028 0 225977 -824.7028 -824.7028 -7.2557469e-09 -7.3638908e-09 -7.8901075e-09 -6.5132423e-09 -824.7028 0 Loop time of 2.70241 on 1 procs for 882 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 = -824.653742085 -824.702796052 -824.702796052 Force two-norm initial, final = 8.53453 2.24555e-11 Force max component initial, final = 8.23032 9.28904e-12 Final line search alpha, max atom move = 1 9.28904e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9491 | 1.9491 | 1.9491 | 0.0 | 72.12 Neigh | 0.41046 | 0.41046 | 0.41046 | 0.0 | 15.19 Comm | 0.13839 | 0.13839 | 0.13839 | 0.0 | 5.12 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.04 Other | | 0.2032 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 182 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 : 225977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225977 -824.28815 -824.28815 1865.7646 -395.06547 72.334547 5920.0248 -824.28815 0 226000 -824.32042 -824.32042 -6.0680338 67.873029 275.92441 -362.00154 -824.32042 0 226100 -824.32349 -824.32349 -11.526131 -13.083498 -15.611645 -5.8832491 -824.32349 0 226200 -824.3238 -824.3238 -1.6318815 -10.110635 5.3829894 -0.16799903 -824.3238 0 226300 -824.3238 -824.3238 -0.74482586 -0.6293991 -0.68546973 -0.91960875 -824.3238 0 226400 -824.3238 -824.3238 -2.8349674 -1.2107912 -4.3355625 -2.9585485 -824.3238 0 226500 -824.3238 -824.3238 0.071614912 0.20218313 0.059364724 -0.046703121 -824.3238 0 226600 -824.3238 -824.3238 0.18725724 0.3626887 0.039039718 0.1600433 -824.3238 0 226700 -824.3238 -824.3238 0.0040953118 -0.033894639 -0.05277657 0.098957144 -824.3238 0 226800 -824.3238 -824.3238 0.0016616359 0.0016240766 0.001312384 0.002048447 -824.3238 0 226900 -824.3238 -824.3238 7.3869294e-07 1.5751703e-07 1.8212676e-06 2.3729414e-07 -824.3238 0 227000 -824.3238 -824.3238 1.9575308e-06 5.0656603e-07 3.2221857e-06 2.1438407e-06 -824.3238 0 227079 -824.3238 -824.3238 2.3815304e-08 -7.1052226e-08 7.2948407e-08 6.9549732e-08 -824.3238 0 Loop time of 3.11806 on 1 procs for 1102 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 = -824.288150378 -824.323803757 -824.323803757 Force two-norm initial, final = 7.23308 1.49255e-10 Force max component initial, final = 6.97002 8.5919e-11 Final line search alpha, max atom move = 1 8.5919e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4265 | 2.4265 | 2.4265 | 0.0 | 77.82 Neigh | 0.3264 | 0.3264 | 0.3264 | 0.0 | 10.47 Comm | 0.092478 | 0.092478 | 0.092478 | 0.0 | 2.97 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.04 Other | | 0.2709 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 178 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 : 227079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227079 -823.98906 -823.98906 1538.5982 -348.22915 77.415622 4886.608 -823.98906 0 227100 -824.01128 -824.01128 -365.4596 70.320212 -24.633458 -1142.0656 -824.01128 0 227200 -824.01357 -824.01357 25.419329 -31.396453 46.134282 61.520157 -824.01357 0 227300 -824.01362 -824.01362 -0.33825558 6.1537247 -2.7744513 -4.3940402 -824.01362 0 227400 -824.01362 -824.01362 0.65442575 1.5035883 0.16870549 0.2909835 -824.01362 0 227500 -824.01362 -824.01362 0.33229761 -0.24333617 0.62184869 0.6183803 -824.01362 0 227600 -824.01362 -824.01362 0.18701798 0.19088595 0.062252351 0.30791563 -824.01362 0 227700 -824.01362 -824.01362 0.054228869 -0.12257335 0.12601425 0.1592457 -824.01362 0 227800 -824.01362 -824.01362 0.028555237 0.12175034 -0.0085073583 -0.027577273 -824.01362 0 227900 -824.01362 -824.01362 0.014941243 0.034922631 -0.038005125 0.047906222 -824.01362 0 228000 -824.01362 -824.01362 1.7904781e-05 9.2019113e-05 3.3714829e-05 -7.2019599e-05 -824.01362 0 228100 -824.01362 -824.01362 5.987e-06 8.6782186e-06 9.5968073e-06 -3.1402594e-07 -824.01362 0 228200 -824.01362 -824.01362 4.4356541e-08 5.8003423e-07 -2.4362824e-07 -2.0333637e-07 -824.01362 0 228245 -824.01362 -824.01362 1.0306328e-08 1.9474083e-08 1.0341356e-08 1.1035462e-09 -824.01362 0 Loop time of 3.21709 on 1 procs for 1166 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 = -823.989062064 -824.01362133 -824.01362133 Force two-norm initial, final = 5.97042 3.58743e-11 Force max component initial, final = 5.75574 2.29469e-11 Final line search alpha, max atom move = 1 2.29469e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5385 | 2.5385 | 2.5385 | 0.0 | 78.91 Neigh | 0.20029 | 0.20029 | 0.20029 | 0.0 | 6.23 Comm | 0.16726 | 0.16726 | 0.16726 | 0.0 | 5.20 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.04 Other | | 0.3094 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228245 -823.75352 -823.75352 1168.4224 -357.38942 37.646376 3825.0102 -823.75352 0 228300 -823.76839 -823.76839 -23.981872 -108.42229 337.03388 -300.5572 -823.76839 0 228400 -823.76889 -823.76889 46.122111 88.714815 8.1357723 41.515747 -823.76889 0 228500 -823.76892 -823.76892 -0.03441076 -3.8221136 4.4471567 -0.72827542 -823.76892 0 228600 -823.76892 -823.76892 -0.17253622 -0.25701877 -0.11553675 -0.14505313 -823.76892 0 228700 -823.76892 -823.76892 0.075266808 0.16026076 0.11240295 -0.046863292 -823.76892 0 228800 -823.76892 -823.76892 0.002673404 -0.012200321 0.0064473773 0.013773156 -823.76892 0 228900 -823.76892 -823.76892 0.0059974964 -0.0040795612 0.01976388 0.0023081702 -823.76892 0 229000 -823.76892 -823.76892 -4.9613231e-06 0.00036216468 -0.00036446447 -1.2584183e-05 -823.76892 0 229100 -823.76892 -823.76892 2.4554721e-08 8.2432064e-07 -2.7866199e-07 -4.7199448e-07 -823.76892 0 229200 -823.76892 -823.76892 6.6039493e-08 -2.0059303e-08 2.0706151e-07 1.1116274e-08 -823.76892 0 229213 -823.76892 -823.76892 -2.1098475e-08 3.3889808e-09 -3.3219117e-08 -3.346529e-08 -823.76892 0 Loop time of 2.40853 on 1 procs for 968 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 = -823.75351989 -823.768920348 -823.768920348 Force two-norm initial, final = 4.6822 8.51385e-11 Force max component initial, final = 4.50696 3.94319e-11 Final line search alpha, max atom move = 1 3.94319e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.899 | 1.899 | 1.899 | 0.0 | 78.84 Neigh | 0.24754 | 0.24754 | 0.24754 | 0.0 | 10.28 Comm | 0.075419 | 0.075419 | 0.075419 | 0.0 | 3.13 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.05 Other | | 0.1851 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229213 -823.57878 -823.57878 847.83505 -291.1329 11.087208 2823.5508 -823.57878 0 229300 -823.58724 -823.58724 71.960429 82.229747 56.632266 77.019274 -823.58724 0 229400 -823.58733 -823.58733 8.3818349 5.1686002 3.3536006 16.623304 -823.58733 0 229500 -823.58733 -823.58733 -1.0306102 0.30429246 -0.948964 -2.4471589 -823.58733 0 229600 -823.58733 -823.58733 2.1338178 1.9959704 1.5752109 2.8302722 -823.58733 0 229700 -823.58733 -823.58733 -0.36857979 -0.39865754 -0.21742834 -0.4896535 -823.58733 0 229800 -823.58733 -823.58733 0.10865494 0.1449765 0.10679317 0.074195154 -823.58733 0 229900 -823.58733 -823.58733 0.022823213 0.095235989 -0.11785804 0.091091686 -823.58733 0 230000 -823.58733 -823.58733 -0.076242785 0.057702473 -0.01278346 -0.27364737 -823.58733 0 230100 -823.58733 -823.58733 -0.025387886 -0.041149524 -0.022776614 -0.012237519 -823.58733 0 230200 -823.58733 -823.58733 -0.00042051361 -0.0011332464 -0.0012641121 0.0011358176 -823.58733 0 230300 -823.58733 -823.58733 -1.2565724e-05 -0.00025871869 -0.00038339033 0.00060441185 -823.58733 0 230400 -823.58733 -823.58733 -2.8236156e-09 7.7190848e-08 -6.0587932e-09 -7.9602901e-08 -823.58733 0 230405 -823.58733 -823.58733 3.5384161e-07 4.259055e-07 -1.8565663e-07 8.2127595e-07 -823.58733 0 Loop time of 3.11706 on 1 procs for 1192 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.578775708 -823.587329941 -823.587329941 Force two-norm initial, final = 3.45977 1.11578e-09 Force max component initial, final = 3.32791 9.67978e-10 Final line search alpha, max atom move = 1 9.67978e-10 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4545 | 2.4545 | 2.4545 | 0.0 | 78.74 Neigh | 0.18703 | 0.18703 | 0.18703 | 0.0 | 6.00 Comm | 0.088237 | 0.088237 | 0.088237 | 0.0 | 2.83 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Modify | 0.0013914 | 0.0013914 | 0.0013914 | 0.0 | 0.04 Other | | 0.3856 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 131 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230405 -823.46194 -823.46194 583.43327 -187.75514 30.993089 1907.0619 -823.46194 0 230500 -823.46579 -823.46579 -7.4749564 -6.1838962 -3.4065629 -12.83441 -823.46579 0 230600 -823.46584 -823.46584 -4.5596434 -6.1311683 -2.9591545 -4.5886074 -823.46584 0 230700 -823.46584 -823.46584 0.82791739 0.33669555 0.7343026 1.412754 -823.46584 0 230800 -823.46584 -823.46584 0.25656548 0.39160115 0.12397489 0.25412039 -823.46584 0 230900 -823.46584 -823.46584 -0.00017055708 -0.00032230972 -0.00037833121 0.00018896971 -823.46584 0 231000 -823.46584 -823.46584 -2.3865282e-05 -2.6173152e-05 -1.8233122e-05 -2.7189574e-05 -823.46584 0 231100 -823.46584 -823.46584 -7.1571423e-07 -1.1774621e-06 5.4627056e-09 -9.7514328e-07 -823.46584 0 231180 -823.46584 -823.46584 1.0254219e-08 -3.1217725e-09 2.455094e-08 9.3334894e-09 -823.46584 0 Loop time of 2.63206 on 1 procs for 775 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 = -823.461943611 -823.465841269 -823.465841269 Force two-norm initial, final = 2.33394 3.95127e-11 Force max component initial, final = 2.24819 2.89464e-11 Final line search alpha, max atom move = 1 2.89464e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0049 | 2.0049 | 2.0049 | 0.0 | 76.17 Neigh | 0.33026 | 0.33026 | 0.33026 | 0.0 | 12.55 Comm | 0.057867 | 0.057867 | 0.057867 | 0.0 | 2.20 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.03 Other | | 0.238 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231180 -823.40158 -823.40158 308.77118 -67.973153 26.38654 967.90014 -823.40158 0 231200 -823.40249 -823.40249 104.71489 252.20073 -42.227329 104.17127 -823.40249 0 231300 -823.40263 -823.40263 2.9558637 14.595355 -11.522852 5.7950885 -823.40263 0 231400 -823.40263 -823.40263 -0.10801257 -0.45824822 0.4626204 -0.3284099 -823.40263 0 231500 -823.40263 -823.40263 0.0092382564 -0.76407645 0.3569183 0.43487292 -823.40263 0 231573 -823.40263 -823.40263 0.0050806002 0.0038135249 0.0071767811 0.0042514947 -823.40263 0 Loop time of 0.954376 on 1 procs for 393 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 = -823.40158255 -823.402629419 -823.402629419 Force two-norm initial, final = 1.18339 2.03082e-05 Force max component initial, final = 1.1412 8.46238e-06 Final line search alpha, max atom move = 1 8.46238e-06 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6556 | 0.6556 | 0.6556 | 0.0 | 68.69 Neigh | 0.14346 | 0.14346 | 0.14346 | 0.0 | 15.03 Comm | 0.077568 | 0.077568 | 0.077568 | 0.0 | 8.13 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.05 Other | | 0.07721 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 231573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231573 -823.39725 -823.39725 54.841956 32.060039 12.234077 120.23175 -823.39725 0 231600 -823.39726 -823.39726 1.5088263 -0.88727193 -0.072264167 5.4860149 -823.39726 0 231700 -823.39726 -823.39726 1.0319303 1.7726377 -0.54576022 1.8689134 -823.39726 0 231800 -823.39726 -823.39726 0.0048193995 -0.11281564 0.019696853 0.10757699 -823.39726 0 231900 -823.39726 -823.39726 0.043422348 0.027644812 0.11349741 -0.01087518 -823.39726 0 232000 -823.39726 -823.39726 -0.0014103172 -0.0010667361 -0.0015359173 -0.0016282981 -823.39726 0 232094 -823.39726 -823.39726 1.9005168e-10 -4.5769118e-09 2.0639062e-08 -1.5491995e-08 -823.39726 0 Loop time of 0.827527 on 1 procs for 521 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 = -823.397245471 -823.397257019 -823.397257019 Force two-norm initial, final = 0.150124 5.04886e-11 Force max component initial, final = 0.14177 2.43367e-11 Final line search alpha, max atom move = 1 2.43367e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68913 | 0.68913 | 0.68913 | 0.0 | 83.28 Neigh | 0.024411 | 0.024411 | 0.024411 | 0.0 | 2.95 Comm | 0.029355 | 0.029355 | 0.029355 | 0.0 | 3.55 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.07 Other | | 0.08395 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 232094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232094 -823.44866 -823.44866 -253.745 51.882067 -25.772109 -787.34496 -823.44866 0 232100 -823.44913 -823.44913 -40.486851 -18.809483 -106.67479 4.0237245 -823.44913 0 232200 -823.44935 -823.44935 8.9105407 18.670663 -19.72985 27.790808 -823.44935 0 232300 -823.44936 -823.44936 1.574803 1.293073 1.6770204 1.7543156 -823.44936 0 232400 -823.44936 -823.44936 1.2164704 1.7131874 1.9397003 -0.003476683 -823.44936 0 232500 -823.44936 -823.44936 0.16757572 0.61193088 -0.37286937 0.26366564 -823.44936 0 232600 -823.44936 -823.44936 0.15847585 -0.14716647 0.279782 0.34281202 -823.44936 0 232700 -823.44936 -823.44936 0.16397148 0.16807737 0.27659728 0.047239807 -823.44936 0 232800 -823.44936 -823.44936 0.070758003 0.081041406 0.067970068 0.063262535 -823.44936 0 232900 -823.44936 -823.44936 0.001306294 0.0010185505 0.001231338 0.0016689936 -823.44936 0 233000 -823.44936 -823.44936 2.3611379e-07 2.0021831e-07 -4.8661348e-08 5.5678441e-07 -823.44936 0 233100 -823.44936 -823.44936 -1.3675456e-08 3.1059521e-09 7.5470157e-08 -1.1960248e-07 -823.44936 0 233200 -823.44936 -823.44936 9.2227058e-09 2.4702842e-08 3.6000971e-08 -3.3035695e-08 -823.44936 0 233254 -823.44936 -823.44936 -3.8783862e-09 -1.3842161e-08 1.5198659e-08 -1.2991657e-08 -823.44936 0 Loop time of 3.12231 on 1 procs for 1160 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 = -823.448656741 -823.449355909 -823.449355909 Force two-norm initial, final = 0.961364 4.312e-11 Force max component initial, final = 0.928404 1.79206e-11 Final line search alpha, max atom move = 1 1.79206e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4396 | 2.4396 | 2.4396 | 0.0 | 78.13 Neigh | 0.26775 | 0.26775 | 0.26775 | 0.0 | 8.58 Comm | 0.082729 | 0.082729 | 0.082729 | 0.0 | 2.65 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.04 Other | | 0.3306 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 114 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 : 233254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233254 -823.5562 -823.5562 -500.02236 160.23311 -25.837295 -1634.4629 -823.5562 0 233300 -823.5591 -823.5591 -46.683036 53.57103 -149.75515 -43.864988 -823.5591 0 233400 -823.55927 -823.55927 -11.205239 2.1733679 -35.667826 -0.12125865 -823.55927 0 233500 -823.55928 -823.55928 0.13774552 -1.1420763 0.24682449 1.3084884 -823.55928 0 233600 -823.55928 -823.55928 0.36763622 -0.29171926 1.0367918 0.35783613 -823.55928 0 233700 -823.55928 -823.55928 -0.0081174515 -0.012623363 -0.015506838 0.0037778466 -823.55928 0 233800 -823.55928 -823.55928 -0.00014364888 -0.00019532442 -0.00014325129 -9.2370919e-05 -823.55928 0 233900 -823.55928 -823.55928 -2.2809949e-06 -3.3336558e-06 -9.1262573e-07 -2.5967032e-06 -823.55928 0 233932 -823.55928 -823.55928 -3.0411737e-07 -1.7059226e-07 -2.3574013e-07 -5.0601971e-07 -823.55928 0 Loop time of 1.92053 on 1 procs for 678 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 = -823.556203574 -823.559279384 -823.559279384 Force two-norm initial, final = 2.00004 9.18996e-10 Force max component initial, final = 1.92716 5.96636e-10 Final line search alpha, max atom move = 1 5.96636e-10 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4062 | 1.4062 | 1.4062 | 0.0 | 73.22 Neigh | 0.24164 | 0.24164 | 0.24164 | 0.0 | 12.58 Comm | 0.076359 | 0.076359 | 0.076359 | 0.0 | 3.98 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.04 Other | | 0.1955 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59365 ave 59365 max 59365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59365 Ave neighs/atom = 511.767 Neighbor list builds = 148 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 : 233932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233932 -823.72157 -823.72157 -761.12618 209.02862 -28.632076 -2463.7751 -823.72157 0 234000 -823.72847 -823.72847 87.099267 142.28934 25.034636 93.973824 -823.72847 0 234100 -823.72871 -823.72871 8.1196998 12.911624 6.583878 4.8635969 -823.72871 0 234200 -823.72873 -823.72873 -0.65578563 -0.3561796 -1.2833257 -0.32785159 -823.72873 0 234300 -823.72873 -823.72873 -0.16626135 -0.1973834 -0.1431029 -0.15829776 -823.72873 0 234400 -823.72873 -823.72873 0.27280132 0.31398431 0.32039197 0.18402769 -823.72873 0 234500 -823.72873 -823.72873 -0.050903733 -0.085153219 -0.001218224 -0.066339756 -823.72873 0 234600 -823.72873 -823.72873 0.0062407574 0.0088555167 0.022240717 -0.012373961 -823.72873 0 234700 -823.72873 -823.72873 -7.1801849e-06 1.5125003e-06 -1.7168586e-05 -5.8844689e-06 -823.72873 0 234800 -823.72873 -823.72873 -1.2608126e-07 -8.7126231e-08 -1.5743435e-07 -1.336832e-07 -823.72873 0 234822 -823.72873 -823.72873 -3.7936214e-08 1.3555613e-07 -1.0635206e-07 -1.4301271e-07 -823.72873 0 Loop time of 2.06545 on 1 procs for 890 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 = -823.7215743 -823.728727393 -823.728727393 Force two-norm initial, final = 3.01202 2.68234e-10 Force max component initial, final = 2.9046 1.686e-10 Final line search alpha, max atom move = 1 1.686e-10 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.562 | 1.562 | 1.562 | 0.0 | 75.63 Neigh | 0.2214 | 0.2214 | 0.2214 | 0.0 | 10.72 Comm | 0.094197 | 0.094197 | 0.094197 | 0.0 | 4.56 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.1867 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234822 -823.9473 -823.9473 -1033.3501 251.74529 -52.765495 -3299.0301 -823.9473 0 234900 -823.96006 -823.96006 205.79622 61.008594 294.44524 261.93482 -823.96006 0 235000 -823.96032 -823.96032 -2.5484932 -2.7154767 -2.0950573 -2.8349456 -823.96032 0 235100 -823.96032 -823.96032 0.66943031 0.6028783 0.73811158 0.66730107 -823.96032 0 235200 -823.96032 -823.96032 -0.75075227 -1.4718813 -0.62933494 -0.15104058 -823.96032 0 235300 -823.96032 -823.96032 -0.2226178 -0.18129502 -0.46498164 -0.02157673 -823.96032 0 235400 -823.96032 -823.96032 0.047960506 -0.023630338 0.19786145 -0.030349592 -823.96032 0 235500 -823.96032 -823.96032 -0.1098013 -0.072438858 -0.13841136 -0.1185537 -823.96032 0 235600 -823.96032 -823.96032 -0.0021392166 -0.0062406568 -0.0037774052 0.0036004123 -823.96032 0 235700 -823.96032 -823.96032 1.8347275e-05 8.4992849e-05 8.8757635e-05 -0.00011870866 -823.96032 0 235800 -823.96032 -823.96032 4.9268477e-06 1.4316268e-05 -5.7219762e-06 6.1862511e-06 -823.96032 0 235900 -823.96032 -823.96032 -7.4299863e-08 1.841998e-07 -4.6246247e-07 5.5363082e-08 -823.96032 0 235942 -823.96032 -823.96032 3.4222474e-08 1.6690833e-07 -2.2446718e-08 -4.1794192e-08 -823.96032 0 Loop time of 3.79904 on 1 procs for 1120 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 = -823.947296247 -823.960323954 -823.960323954 Force two-norm initial, final = 4.03018 2.05539e-10 Force max component initial, final = 3.88851 1.96673e-10 Final line search alpha, max atom move = 1 1.96673e-10 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9391 | 2.9391 | 2.9391 | 0.0 | 77.36 Neigh | 0.36301 | 0.36301 | 0.36301 | 0.0 | 9.56 Comm | 0.14521 | 0.14521 | 0.14521 | 0.0 | 3.82 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.03 Other | | 0.3502 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235942 -824.2364 -824.2364 -1272.0027 310.91133 -52.133178 -4074.7863 -824.2364 0 236000 -824.25626 -824.25626 30.677678 88.951999 35.791561 -32.710527 -824.25626 0 236100 -824.2569 -824.2569 -37.908022 -32.537419 -29.874188 -51.312458 -824.2569 0 236200 -824.25691 -824.25691 0.59250576 -2.0654746 0.9183163 2.9246756 -824.25691 0 236300 -824.25691 -824.25691 -2.2638452 -2.5865617 -4.9627773 0.75780335 -824.25691 0 236400 -824.25691 -824.25691 -0.73026764 -0.64256108 -1.1768385 -0.37140334 -824.25691 0 236500 -824.25691 -824.25691 -0.081137594 -0.073848286 0.024204412 -0.19376891 -824.25691 0 236600 -824.25691 -824.25691 -0.12819811 -0.088820372 -0.017245363 -0.2785286 -824.25691 0 236700 -824.25691 -824.25691 -0.15931686 -0.20952819 -0.11918378 -0.14923861 -824.25691 0 236800 -824.25691 -824.25691 -0.002553816 -0.0009666828 0.0018218127 -0.0085165779 -824.25691 0 236900 -824.25691 -824.25691 -3.16275e-06 -2.4142171e-06 -2.4282326e-06 -4.6458004e-06 -824.25691 0 237000 -824.25691 -824.25691 8.5322209e-08 -1.0342508e-06 5.7934925e-07 7.1086818e-07 -824.25691 0 237100 -824.25691 -824.25691 3.3947568e-08 2.3088201e-08 -1.8789508e-08 9.7544012e-08 -824.25691 0 237128 -824.25691 -824.25691 4.4995013e-08 6.768004e-08 1.1159017e-07 -4.4285172e-08 -824.25691 0 Loop time of 3.83132 on 1 procs for 1186 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.236401794 -824.256911463 -824.256911463 Force two-norm initial, final = 4.9807 1.6504e-10 Force max component initial, final = 4.80155 1.31453e-10 Final line search alpha, max atom move = 1 1.31453e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.986 | 2.986 | 2.986 | 0.0 | 77.94 Neigh | 0.35737 | 0.35737 | 0.35737 | 0.0 | 9.33 Comm | 0.14386 | 0.14386 | 0.14386 | 0.0 | 3.75 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.03 Other | | 0.3425 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 164 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237128 -824.59167 -824.59167 -1555.1585 294.06552 -73.395362 -4886.1458 -824.59167 0 237200 -824.6207 -824.6207 -45.614355 303.12753 -169.05074 -270.91985 -824.6207 0 237300 -824.62155 -824.62155 -4.6381971 13.389735 -8.1442135 -19.160112 -824.62155 0 237400 -824.62159 -824.62159 -4.7039861 -15.181501 -7.2944064 8.3639494 -824.62159 0 237500 -824.62159 -824.62159 -2.3171074 -1.4258525 -3.3929 -2.1325696 -824.62159 0 237600 -824.62159 -824.62159 0.43232631 3.772223e-05 0.91864015 0.37830107 -824.62159 0 237700 -824.62159 -824.62159 0.11793006 -0.096005994 -0.29871901 0.74851519 -824.62159 0 237800 -824.62159 -824.62159 -0.00059753738 -0.0047090815 0.01058737 -0.0076709009 -824.62159 0 237900 -824.62159 -824.62159 -2.7469625e-06 -4.2828358e-05 2.494607e-05 9.641401e-06 -824.62159 0 238000 -824.62159 -824.62159 -4.6494018e-08 -3.0900411e-08 -8.5365002e-09 -1.0004514e-07 -824.62159 0 238077 -824.62159 -824.62159 -1.9763077e-08 -2.8388976e-09 -2.6481396e-08 -2.9968937e-08 -824.62159 0 Loop time of 2.28355 on 1 procs for 949 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 = -824.591667697 -824.621593474 -824.621593474 Force two-norm initial, final = 5.96561 5.15304e-11 Force max component initial, final = 5.75566 3.53021e-11 Final line search alpha, max atom move = 1 3.53021e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6446 | 1.6446 | 1.6446 | 0.0 | 72.02 Neigh | 0.38813 | 0.38813 | 0.38813 | 0.0 | 17.00 Comm | 0.072648 | 0.072648 | 0.072648 | 0.0 | 3.18 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.04 Other | | 0.1769 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59405 ave 59405 max 59405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59405 Ave neighs/atom = 512.112 Neighbor list builds = 239 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238077 -825.01563 -825.01563 -1805.5713 279.32263 -62.501844 -5633.5348 -825.01563 0 238100 -825.05108 -825.05108 67.201315 154.77099 236.90192 -190.06896 -825.05108 0 238200 -825.05627 -825.05627 -8.8277319 27.007361 -16.306491 -37.184066 -825.05627 0 238300 -825.05634 -825.05634 5.9163213 8.4922429 3.0856503 6.1710706 -825.05634 0 238400 -825.05635 -825.05635 -2.4347461 -9.9221542 -6.4379621 9.0558781 -825.05635 0 238500 -825.05635 -825.05635 -3.1065242 -3.6948452 -0.75474747 -4.86998 -825.05635 0 238600 -825.05635 -825.05635 -0.0030146179 0.018170423 -0.02758916 0.00037488382 -825.05635 0 238700 -825.05635 -825.05635 -0.0049427758 0.0090234808 -0.011103163 -0.012748646 -825.05635 0 238762 -825.05635 -825.05635 0.0091110388 0.0081874992 0.014296683 0.0048489344 -825.05635 0 Loop time of 1.42267 on 1 procs for 685 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 = -825.015633343 -825.056350664 -825.056350664 Force two-norm initial, final = 6.87592 2.32891e-05 Force max component initial, final = 6.63332 1.68268e-05 Final line search alpha, max atom move = 1 1.68268e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99998 | 0.99998 | 0.99998 | 0.0 | 70.29 Neigh | 0.23628 | 0.23628 | 0.23628 | 0.0 | 16.61 Comm | 0.061973 | 0.061973 | 0.061973 | 0.0 | 4.36 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.1234 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 196 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238762 -825.50891 -825.50891 -2060.5152 199.38221 -58.196631 -6322.7313 -825.50891 0 238800 -825.55824 -825.55824 699.31163 686.73961 519.8861 891.30917 -825.55824 0 238900 -825.56153 -825.56153 -8.3619519 -21.479525 6.6943328 -10.300664 -825.56153 0 239000 -825.5616 -825.5616 3.8607246 4.4604805 5.0824407 2.0392527 -825.5616 0 239100 -825.56161 -825.56161 -1.4354786 -2.0939219 -1.1206274 -1.0918866 -825.56161 0 239200 -825.56161 -825.56161 -2.3205642 -0.97121292 -3.0232683 -2.9672114 -825.56161 0 239300 -825.56161 -825.56161 0.056836973 0.087410355 -0.082062525 0.16516309 -825.56161 0 239400 -825.56161 -825.56161 0.0027389002 0.015041906 0.0060019839 -0.01282719 -825.56161 0 239500 -825.56161 -825.56161 0.00015012922 0.00015352902 0.00014844475 0.00014841389 -825.56161 0 239575 -825.56161 -825.56161 -2.0783047e-07 -6.0696989e-08 -1.4847047e-07 -4.1432395e-07 -825.56161 0 Loop time of 1.67582 on 1 procs for 813 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 = -825.508914851 -825.561608078 -825.561608078 Force two-norm initial, final = 7.71385 5.8661e-10 Force max component initial, final = 7.44129 4.87632e-10 Final line search alpha, max atom move = 1 4.87632e-10 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2114 | 1.2114 | 1.2114 | 0.0 | 72.29 Neigh | 0.24793 | 0.24793 | 0.24793 | 0.0 | 14.79 Comm | 0.056769 | 0.056769 | 0.056769 | 0.0 | 3.39 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.05 Other | | 0.1586 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59530 ave 59530 max 59530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59530 Ave neighs/atom = 513.19 Neighbor list builds = 234 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239575 -826.06836 -826.06836 -2246.8041 125.85091 4.1886618 -6870.4518 -826.06836 0 239600 -826.12496 -826.12496 29.065833 -82.884898 -369.68469 539.76708 -826.12496 0 239700 -826.13192 -826.13192 -68.705829 4.6492228 -224.61559 13.848878 -826.13192 0 239800 -826.13204 -826.13204 -3.6221202 -14.296264 -5.6448945 9.0747974 -826.13204 0 239900 -826.13205 -826.13205 -1.2242691 -3.7537924 -0.31765737 0.39864253 -826.13205 0 240000 -826.13205 -826.13205 1.3679094 0.51071312 0.8624035 2.7306116 -826.13205 0 240100 -826.13205 -826.13205 0.2580107 1.3252507 -0.43686024 -0.11435834 -826.13205 0 240200 -826.13205 -826.13205 -0.092772044 -0.59117429 0.28248503 0.030373131 -826.13205 0 240300 -826.13205 -826.13205 -0.5886675 -0.66854069 -0.69752169 -0.39994013 -826.13205 0 240400 -826.13205 -826.13205 -0.011400291 -0.035484605 0.0047637093 -0.0034799763 -826.13205 0 240500 -826.13205 -826.13205 -0.035287435 -0.05021598 -0.024412342 -0.031233983 -826.13205 0 240600 -826.13205 -826.13205 -0.0018837108 0.0077516494 -0.00075069527 -0.012652086 -826.13205 0 240700 -826.13205 -826.13205 -8.4997802e-06 -1.2399928e-05 -1.5947064e-05 2.8476518e-06 -826.13205 0 240736 -826.13205 -826.13205 1.4214333e-07 8.8571373e-06 -9.7132836e-06 1.2825763e-06 -826.13205 0 Loop time of 2.54505 on 1 procs for 1161 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 = -826.068362897 -826.132049653 -826.132049653 Force two-norm initial, final = 8.38357 1.6246e-08 Force max component initial, final = 8.08159 1.14197e-08 Final line search alpha, max atom move = 1 1.14197e-08 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9217 | 1.9217 | 1.9217 | 0.0 | 75.51 Neigh | 0.32842 | 0.32842 | 0.32842 | 0.0 | 12.90 Comm | 0.086667 | 0.086667 | 0.086667 | 0.0 | 3.41 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.05 Other | | 0.2067 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 255 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240736 -826.68053 -826.68053 -2405.9502 -69.919934 73.945546 -7221.8761 -826.68053 0 240800 -826.74952 -826.74952 -274.41706 -642.96562 105.19144 -285.47701 -826.74952 0 240900 -826.75219 -826.75219 -21.057143 36.949244 -67.918884 -32.201788 -826.75219 0 241000 -826.75234 -826.75234 -4.616811 -9.7779968 -10.79525 6.7228141 -826.75234 0 241100 -826.75237 -826.75237 -2.4655936 -7.553594 -4.6800137 4.8368268 -826.75237 0 241200 -826.75237 -826.75237 -0.64566438 -0.53859129 -1.1944521 -0.20394974 -826.75237 0 241300 -826.75237 -826.75237 -0.0077076597 0.00029899197 -0.016803168 -0.0066188035 -826.75237 0 241400 -826.75237 -826.75237 -0.012254048 -0.018066373 -0.00098287963 -0.017712891 -826.75237 0 241500 -826.75237 -826.75237 1.7942605e-05 -0.00063622265 0.00063399271 5.6057747e-05 -826.75237 0 241588 -826.75237 -826.75237 1.8371705e-06 8.106395e-07 2.7772368e-06 1.9236352e-06 -826.75237 0 Loop time of 2.13306 on 1 procs for 852 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 = -826.680529422 -826.75236706 -826.75236706 Force two-norm initial, final = 8.81633 6.2058e-09 Force max component initial, final = 8.49009 3.2632e-09 Final line search alpha, max atom move = 1 3.2632e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5762 | 1.5762 | 1.5762 | 0.0 | 73.89 Neigh | 0.33882 | 0.33882 | 0.33882 | 0.0 | 15.88 Comm | 0.059476 | 0.059476 | 0.059476 | 0.0 | 2.79 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.04 Other | | 0.1574 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 228 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241588 -827.31716 -827.31716 -2446.5458 -313.60602 189.6088 -7215.6403 -827.31716 0 241600 -827.3752 -827.3752 -1.6230954 -340.81657 40.752076 295.19521 -827.3752 0 241700 -827.38887 -827.38887 -97.198329 173.42061 -226.2675 -238.7481 -827.38887 0 241800 -827.39027 -827.39027 18.427666 9.8521902 9.5998064 35.831002 -827.39027 0 241900 -827.39028 -827.39028 -0.12006982 2.7974413 0.078253431 -3.2359042 -827.39028 0 242000 -827.39028 -827.39028 14.206023 -9.8021798 24.412569 28.007678 -827.39028 0 242100 -827.39028 -827.39028 -0.25617893 -0.23504757 -0.095926534 -0.43756268 -827.39028 0 242200 -827.39028 -827.39028 -0.0023968078 -0.023383837 0.02645845 -0.010265037 -827.39028 0 242300 -827.39028 -827.39028 -1.4753241e-05 -0.0015759219 0.00089239134 0.00063927084 -827.39028 0 242400 -827.39028 -827.39028 3.2845745e-07 4.6721048e-07 1.8161814e-07 3.3654374e-07 -827.39028 0 242471 -827.39028 -827.39028 -1.9642232e-09 -1.3962568e-08 -3.1405472e-09 1.1210446e-08 -827.39028 0 Loop time of 3.07276 on 1 procs for 883 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 = -827.317156109 -827.390278922 -827.390278922 Force two-norm initial, final = 8.82393 2.36461e-11 Force max component initial, final = 8.47777 1.63935e-11 Final line search alpha, max atom move = 1 1.63935e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2673 | 2.2673 | 2.2673 | 0.0 | 73.79 Neigh | 0.41 | 0.41 | 0.41 | 0.0 | 13.34 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 3.61 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.03 Other | | 0.2833 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 214 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242471 -827.92942 -827.92942 -2324.6916 -633.82414 360.50944 -6700.7602 -827.92942 0 242500 -827.98802 -827.98802 -71.402927 403.66458 -235.04347 -382.82989 -827.98802 0 242600 -827.99274 -827.99274 20.922977 18.170311 16.670993 27.927626 -827.99274 0 242700 -827.993 -827.993 -7.0567194 -49.34178 7.5465607 20.625061 -827.993 0 242800 -827.99302 -827.99302 1.0555283 1.1769435 12.020231 -10.030589 -827.99302 0 242900 -827.99302 -827.99302 -0.62657372 -0.93954494 -0.96789378 0.027717568 -827.99302 0 243000 -827.99302 -827.99302 0.00030395378 0.10119652 0.094353651 -0.19463831 -827.99302 0 243053 -827.99302 -827.99302 -0.030744531 -0.014838689 0.0042658212 -0.081660726 -827.99302 0 Loop time of 2.3309 on 1 procs for 582 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 = -827.929423971 -827.993023126 -827.993023126 Force two-norm initial, final = 8.23293 0.000117635 Force max component initial, final = 7.8683 9.58988e-05 Final line search alpha, max atom move = 1 9.58988e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5759 | 1.5759 | 1.5759 | 0.0 | 67.61 Neigh | 0.54998 | 0.54998 | 0.54998 | 0.0 | 23.60 Comm | 0.084999 | 0.084999 | 0.084999 | 0.0 | 3.65 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.03 Other | | 0.1192 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 236 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243053 -828.44479 -828.44479 -1920.6016 -969.51717 638.63044 -5430.9182 -828.44479 0 243100 -828.48427 -828.48427 -492.83235 -563.73614 -387.78965 -526.97128 -828.48427 0 243200 -828.48653 -828.48653 -18.907659 -6.4483349 -30.260344 -20.014298 -828.48653 0 243300 -828.48656 -828.48656 -15.830881 -4.9845556 -25.015288 -17.492799 -828.48656 0 243400 -828.48656 -828.48656 -0.69912295 -0.657756 -1.196119 -0.24349388 -828.48656 0 243500 -828.48656 -828.48656 0.11899826 -0.20834596 0.9513394 -0.38599867 -828.48656 0 243600 -828.48656 -828.48656 -0.43412021 -1.7336542 -0.74365254 1.1749461 -828.48656 0 243700 -828.48656 -828.48656 -0.025844089 -0.090460725 -0.11264656 0.12557501 -828.48656 0 243800 -828.48656 -828.48656 -0.037563863 -0.097666967 -0.37538315 0.36035853 -828.48656 0 243900 -828.48656 -828.48656 0.00011460705 0.0010071387 0.0036859046 -0.0043492221 -828.48656 0 244000 -828.48656 -828.48656 -0.0010266208 -0.0012676731 -0.00077449818 -0.001037691 -828.48656 0 244100 -828.48656 -828.48656 -3.0597292e-08 -1.4170374e-05 2.9750247e-05 -1.5671666e-05 -828.48656 0 244200 -828.48656 -828.48656 9.0140596e-09 -1.0246434e-08 8.0689163e-08 -4.3400551e-08 -828.48656 0 244216 -828.48656 -828.48656 1.8290047e-07 2.9543531e-07 -1.3000121e-07 3.832673e-07 -828.48656 0 Loop time of 3.75992 on 1 procs for 1163 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 = -828.444794898 -828.486559429 -828.486559429 Force two-norm initial, final = 6.78125 5.99059e-10 Force max component initial, final = 6.37388 4.49857e-10 Final line search alpha, max atom move = 1 4.49857e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8381 | 2.8381 | 2.8381 | 0.0 | 75.48 Neigh | 0.40002 | 0.40002 | 0.40002 | 0.0 | 10.64 Comm | 0.12836 | 0.12836 | 0.12836 | 0.0 | 3.41 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.04 Other | | 0.3918 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244216 -828.77969 -828.77969 -1265.5154 -1293.1268 955.09421 -3458.5138 -828.77969 0 244300 -828.79579 -828.79579 69.917239 -25.657756 101.50596 133.90351 -828.79579 0 244400 -828.79627 -828.79627 -8.2317166 -14.046854 -3.627462 -7.0208337 -828.79627 0 244500 -828.79628 -828.79628 -0.63551022 -0.14375501 -0.0023066286 -1.760469 -828.79628 0 244600 -828.79628 -828.79628 -1.4555301 -2.5483086 -0.42754778 -1.3907341 -828.79628 0 244700 -828.79628 -828.79628 -0.26017684 -0.48116356 -0.51151522 0.21214828 -828.79628 0 244780 -828.79628 -828.79628 -0.0062445769 0.016775891 -0.014750055 -0.020759567 -828.79628 0 Loop time of 1.21935 on 1 procs for 564 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 = -828.779688966 -828.796279197 -828.796279197 Force two-norm initial, final = 4.63215 5.1637e-05 Force max component initial, final = 4.05738 2.43558e-05 Final line search alpha, max atom move = 1 2.43558e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90457 | 0.90457 | 0.90457 | 0.0 | 74.18 Neigh | 0.16547 | 0.16547 | 0.16547 | 0.0 | 13.57 Comm | 0.05237 | 0.05237 | 0.05237 | 0.0 | 4.29 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.09615 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244780 -828.88275 -828.88275 -419.44466 -1516.5912 1303.6469 -1045.3897 -828.88275 0 244800 -828.88417 -828.88417 -53.87509 -19.507121 -53.155814 -88.962336 -828.88417 0 244900 -828.88435 -828.88435 2.4728386 17.654367 -9.0243276 -1.2115235 -828.88435 0 245000 -828.88437 -828.88437 3.5767104 -2.7238305 8.8890122 4.5649496 -828.88437 0 245100 -828.88437 -828.88437 -0.60358747 -0.57578254 -0.71640846 -0.5185714 -828.88437 0 245200 -828.88437 -828.88437 0.03868928 -0.11410059 0.098355338 0.13181309 -828.88437 0 245300 -828.88437 -828.88437 0.0067832837 -0.020166796 -0.014819909 0.055336556 -828.88437 0 245400 -828.88437 -828.88437 0.0086782783 0.019441411 0.0031958471 0.0033975768 -828.88437 0 245500 -828.88437 -828.88437 -0.0063788885 -0.021185719 -0.0093030317 0.011352085 -828.88437 0 245600 -828.88437 -828.88437 -0.00073750824 0.0013894242 0.0050247202 -0.0086266691 -828.88437 0 245700 -828.88437 -828.88437 0.0017892013 0.0022511928 -0.00028248842 0.0033988995 -828.88437 0 245800 -828.88437 -828.88437 -0.0010918904 -0.001045893 -0.0013914583 -0.00083832 -828.88437 0 245900 -828.88437 -828.88437 7.7498917e-07 -2.282645e-07 1.9001322e-06 6.5309977e-07 -828.88437 0 245949 -828.88437 -828.88437 -5.3294229e-08 -6.9750984e-08 -3.8815773e-08 -5.1315928e-08 -828.88437 0 Loop time of 3.25486 on 1 procs for 1169 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 = -828.88275361 -828.884365714 -828.884365714 Force two-norm initial, final = 2.6688 1.16053e-10 Force max component initial, final = 1.77876 8.18168e-11 Final line search alpha, max atom move = 1 8.18168e-11 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5742 | 2.5742 | 2.5742 | 0.0 | 79.09 Neigh | 0.2665 | 0.2665 | 0.2665 | 0.0 | 8.19 Comm | 0.11677 | 0.11677 | 0.11677 | 0.0 | 3.59 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.01 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.04 Other | | 0.2957 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245949 -828.76794 -828.76794 471.44086 -1518.1066 1542.5934 1389.8358 -828.76794 0 246000 -828.77069 -828.77069 23.749415 61.459863 -35.251036 45.039418 -828.77069 0 246100 -828.7708 -828.7708 -3.5797358 -14.191459 0.53303305 2.9192188 -828.7708 0 246200 -828.7708 -828.7708 -0.54574986 -0.73789445 -1.0856285 0.18627337 -828.7708 0 246300 -828.7708 -828.7708 -0.1995607 -0.16778581 -0.15346768 -0.27742862 -828.7708 0 246400 -828.7708 -828.7708 0.02480827 -0.0065184112 -0.072692022 0.15363524 -828.7708 0 246500 -828.7708 -828.7708 0.035897872 0.05145214 0.01606083 0.040180645 -828.7708 0 246600 -828.7708 -828.7708 -0.0045052335 -0.0034301846 -0.002924477 -0.0071610388 -828.7708 0 246700 -828.7708 -828.7708 0.00064578491 0.001284761 -5.4020115e-05 0.00070661389 -828.7708 0 246800 -828.7708 -828.7708 7.1762989e-08 -2.5032719e-07 1.7594713e-07 2.8966903e-07 -828.7708 0 246849 -828.7708 -828.7708 -1.0849238e-07 -1.2593755e-07 -1.0618198e-07 -9.3357596e-08 -828.7708 0 Loop time of 2.06046 on 1 procs for 900 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 = -828.767941015 -828.770801514 -828.770801514 Force two-norm initial, final = 3.05628 2.83892e-10 Force max component initial, final = 1.80911 1.47742e-10 Final line search alpha, max atom move = 1 1.47742e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6416 | 1.6416 | 1.6416 | 0.0 | 79.67 Neigh | 0.16216 | 0.16216 | 0.16216 | 0.0 | 7.87 Comm | 0.094372 | 0.094372 | 0.094372 | 0.0 | 4.58 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.05 Other | | 0.1612 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246849 -828.48173 -828.48173 1243.5497 244.6846 73.036803 3412.9278 -828.48173 0 246900 -828.49478 -828.49478 -75.854575 -26.681214 -37.297072 -163.58544 -828.49478 0 247000 -828.49565 -828.49565 -6.5049563 0.057267729 -2.1420175 -17.430119 -828.49565 0 247100 -828.49565 -828.49565 4.101695 1.0838164 3.8571196 7.3641491 -828.49565 0 247200 -828.49566 -828.49566 0.82167871 0.7156855 1.379327 0.37002363 -828.49566 0 247300 -828.49566 -828.49566 0.063399892 0.051837934 0.13634982 0.0020119217 -828.49566 0 247400 -828.49566 -828.49566 0.013698321 -0.050346343 -0.027211834 0.11865314 -828.49566 0 247500 -828.49566 -828.49566 0.1238689 0.18049366 0.13329266 0.057820366 -828.49566 0 247600 -828.49566 -828.49566 -0.0065120815 0.00031078789 -0.0029885771 -0.016858455 -828.49566 0 247700 -828.49566 -828.49566 8.6575827e-05 -8.1508206e-05 0.00015330508 0.00018793061 -828.49566 0 247800 -828.49566 -828.49566 -9.2377903e-06 -7.2676163e-06 -1.0881087e-05 -9.5646674e-06 -828.49566 0 247900 -828.49566 -828.49566 4.1668488e-07 3.8642341e-07 9.2430351e-08 7.7120088e-07 -828.49566 0 247949 -828.49566 -828.49566 -2.9147206e-10 -9.0607552e-08 -4.8648687e-08 1.3838182e-07 -828.49566 0 Loop time of 2.62944 on 1 procs for 1100 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 = -828.481725807 -828.49565589 -828.49565589 Force two-norm initial, final = 4.184 2.13351e-10 Force max component initial, final = 4.00293 1.62295e-10 Final line search alpha, max atom move = 1 1.62295e-10 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9909 | 1.9909 | 1.9909 | 0.0 | 75.72 Neigh | 0.30521 | 0.30521 | 0.30521 | 0.0 | 11.61 Comm | 0.080681 | 0.080681 | 0.080681 | 0.0 | 3.07 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.05 Other | | 0.2512 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 198 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247949 -828.18378 -828.18378 1309.1262 -1269.541 1452.6623 3744.2575 -828.18378 0 248000 -828.20003 -828.20003 -80.61944 251.87983 -302.23262 -191.50553 -828.20003 0 248100 -828.2007 -828.2007 15.312841 175.22685 -102.09864 -27.189685 -828.2007 0 248200 -828.20071 -828.20071 0.79286859 -0.13105218 0.48845354 2.0212044 -828.20071 0 248300 -828.20071 -828.20071 0.64879956 0.91087258 0.57627118 0.45925493 -828.20071 0 248400 -828.20071 -828.20071 0.070568093 0.1521371 -0.16007022 0.2196374 -828.20071 0 248500 -828.20071 -828.20071 -0.27128953 -0.1416024 -0.43238582 -0.23988037 -828.20071 0 248555 -828.20071 -828.20071 -0.09725546 -0.11215276 -0.070712724 -0.1089009 -828.20071 0 Loop time of 1.39236 on 1 procs for 606 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 = -828.18378461 -828.200711646 -828.200711646 Force two-norm initial, final = 5.10868 0.000220625 Force max component initial, final = 4.39252 0.000131628 Final line search alpha, max atom move = 1 0.000131628 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 74.59 Neigh | 0.18835 | 0.18835 | 0.18835 | 0.0 | 13.53 Comm | 0.039756 | 0.039756 | 0.039756 | 0.0 | 2.86 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.04 Other | | 0.125 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248555 -827.83618 -827.83618 1518.8747 -1158.6678 1354.2294 4361.0626 -827.83618 0 248600 -827.85776 -827.85776 -56.305864 -13.842236 -133.64048 -21.434876 -827.85776 0 248700 -827.85872 -827.85872 4.7622247 35.237439 -65.601336 44.650571 -827.85872 0 248800 -827.85877 -827.85877 -24.403639 -25.834586 -31.638517 -15.737812 -827.85877 0 248900 -827.85877 -827.85877 1.1373643 1.0477174 1.2383473 1.1260283 -827.85877 0 249000 -827.85877 -827.85877 -0.003913893 -0.21092884 1.3099784 -1.1107913 -827.85877 0 249100 -827.85877 -827.85877 0.17056049 -0.27304021 1.4219617 -0.63723997 -827.85877 0 249200 -827.85877 -827.85877 -0.064076484 -0.34047092 0.27685073 -0.12860926 -827.85877 0 249300 -827.85877 -827.85877 -0.16406693 -0.24890457 -0.097947899 -0.14534832 -827.85877 0 249400 -827.85877 -827.85877 0.00013968766 0.00012358438 0.00019014895 0.00010532965 -827.85877 0 249500 -827.85877 -827.85877 3.2380432e-07 -3.8117909e-05 4.287743e-05 -3.7881079e-06 -827.85877 0 249600 -827.85877 -827.85877 -5.6436212e-08 -2.6229804e-07 7.3051858e-07 -6.3752918e-07 -827.85877 0 249630 -827.85877 -827.85877 -4.8046765e-09 5.0470507e-09 4.5269492e-08 -6.4730573e-08 -827.85877 0 Loop time of 2.25273 on 1 procs for 1075 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.836183434 -827.858771531 -827.858771531 Force two-norm initial, final = 5.73225 1.66622e-10 Force max component initial, final = 5.11735 7.59514e-11 Final line search alpha, max atom move = 1 7.59514e-11 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6802 | 1.6802 | 1.6802 | 0.0 | 74.58 Neigh | 0.28026 | 0.28026 | 0.28026 | 0.0 | 12.44 Comm | 0.067992 | 0.067992 | 0.067992 | 0.0 | 3.02 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.05 Other | | 0.2229 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 209 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249630 -827.49929 -827.49929 1538.5862 -977.23343 1184.9259 4408.0661 -827.49929 0 249700 -827.52119 -827.52119 61.266724 99.94873 12.168123 71.683318 -827.52119 0 249800 -827.52146 -827.52146 -3.2570269 -1.2496426 -3.2519875 -5.2694505 -827.52146 0 249900 -827.52147 -827.52147 1.1688709 0.66708409 2.4777739 0.36175471 -827.52147 0 250000 -827.52147 -827.52147 -0.99650366 4.3623701 -3.5573431 -3.7945379 -827.52147 0 250100 -827.52147 -827.52147 -0.20728958 0.022712401 -0.12252404 -0.52205709 -827.52147 0 250200 -827.52147 -827.52147 0.17666405 0.12089828 0.33542114 0.07367275 -827.52147 0 250300 -827.52147 -827.52147 -0.24222813 0.014753441 -0.15441624 -0.58702159 -827.52147 0 250400 -827.52147 -827.52147 0.015043839 0.032660403 0.020476728 -0.0080056127 -827.52147 0 250500 -827.52147 -827.52147 0.013716082 -0.018763553 0.066520855 -0.0066090548 -827.52147 0 250600 -827.52147 -827.52147 0.032167123 0.040499185 0.029134126 0.026868059 -827.52147 0 250700 -827.52147 -827.52147 0.00088335382 0.0063702883 -0.015397793 0.011677566 -827.52147 0 250769 -827.52147 -827.52147 -0.0012702814 -0.0024279671 -0.00056986399 -0.00081301322 -827.52147 0 Loop time of 2.32164 on 1 procs for 1139 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 = -827.499286996 -827.521469277 -827.521469277 Force two-norm initial, final = 5.68114 3.09325e-06 Force max component initial, final = 5.17398 2.85101e-06 Final line search alpha, max atom move = 1 2.85101e-06 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8502 | 1.8502 | 1.8502 | 0.0 | 79.69 Neigh | 0.19069 | 0.19069 | 0.19069 | 0.0 | 8.21 Comm | 0.091945 | 0.091945 | 0.091945 | 0.0 | 3.96 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.05 Other | | 0.1874 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 187 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250769 -827.20322 -827.20322 1377.5769 -784.04268 992.71367 3924.0596 -827.20322 0 250800 -827.21963 -827.21963 17.461579 26.049495 24.466662 1.8685797 -827.21963 0 250900 -827.22086 -827.22086 -49.285945 -74.990026 -69.543249 -3.3245607 -827.22086 0 251000 -827.22089 -827.22089 -0.38202137 2.5284025 3.5430252 -7.2174919 -827.22089 0 251100 -827.2209 -827.2209 0.33846746 -3.0291531 1.6129927 2.4315627 -827.2209 0 251200 -827.2209 -827.2209 0.45977273 0.35714642 0.16112613 0.86104565 -827.2209 0 251300 -827.2209 -827.2209 0.11736467 0.05540181 0.2061589 0.090533302 -827.2209 0 251400 -827.2209 -827.2209 0.069617505 0.11898318 0.069431791 0.020437543 -827.2209 0 251500 -827.2209 -827.2209 0.0019466736 -0.0053926314 -0.010029065 0.021261717 -827.2209 0 251600 -827.2209 -827.2209 0.00026647134 0.0032728249 0.00070020841 -0.0031736193 -827.2209 0 251700 -827.2209 -827.2209 0.00031517705 0.00044582998 0.00019340097 0.0003063002 -827.2209 0 251800 -827.2209 -827.2209 7.1916667e-06 1.434231e-05 -7.4036835e-06 1.4636374e-05 -827.2209 0 251839 -827.2209 -827.2209 -2.0008819e-08 1.92469e-07 -2.3884223e-07 -1.365322e-08 -827.2209 0 Loop time of 2.62377 on 1 procs for 1070 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 = -827.203216866 -827.220896372 -827.220896372 Force two-norm initial, final = 5.02153 5.00478e-10 Force max component initial, final = 4.60722 2.80485e-10 Final line search alpha, max atom move = 1 2.80485e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1435 | 2.1435 | 2.1435 | 0.0 | 81.69 Neigh | 0.20113 | 0.20113 | 0.20113 | 0.0 | 7.67 Comm | 0.076833 | 0.076833 | 0.076833 | 0.0 | 2.93 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.01 Modify | 0.010081 | 0.010081 | 0.010081 | 0.0 | 0.38 Other | | 0.192 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 133 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 : 251839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251839 -826.96318 -826.96318 1149.7899 -577.44811 783.02 3243.7977 -826.96318 0 251900 -826.97483 -826.97483 65.725803 111.81057 15.9356 69.431245 -826.97483 0 252000 -826.97514 -826.97514 -3.8501621 -14.559569 2.4381422 0.57094008 -826.97514 0 252100 -826.97514 -826.97514 -1.4476958 -1.4723498 -4.2548913 1.3841536 -826.97514 0 252200 -826.97514 -826.97514 0.0038506917 0.25876798 -0.19861445 -0.048601453 -826.97514 0 252300 -826.97514 -826.97514 0.14117951 0.24785646 0.11706708 0.05861498 -826.97514 0 252400 -826.97514 -826.97514 0.072573082 -0.077016591 0.10385737 0.19087847 -826.97514 0 252500 -826.97514 -826.97514 0.076960388 0.10237062 0.099256753 0.029253788 -826.97514 0 252600 -826.97514 -826.97514 -0.0093792763 0.013327281 -0.082772917 0.041307806 -826.97514 0 252698 -826.97514 -826.97514 -0.0039595899 -0.0053499455 -0.0027676183 -0.0037612058 -826.97514 0 Loop time of 2.52836 on 1 procs for 859 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 = -826.963184008 -826.975144985 -826.975144985 Force two-norm initial, final = 4.12303 8.42138e-06 Force max component initial, final = 3.80954 6.28479e-06 Final line search alpha, max atom move = 1 6.28479e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9872 | 1.9872 | 1.9872 | 0.0 | 78.60 Neigh | 0.21822 | 0.21822 | 0.21822 | 0.0 | 8.63 Comm | 0.081714 | 0.081714 | 0.081714 | 0.0 | 3.23 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.04 Other | | 0.24 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 252698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252698 -826.78757 -826.78757 829.45466 -439.75121 556.82555 2371.2896 -826.78757 0 252700 -826.78801 -826.78801 40.423824 344.79048 174.13194 -397.65094 -826.78801 0 252800 -826.79406 -826.79406 8.7549392 -1.6658569 24.563349 3.3673254 -826.79406 0 252900 -826.79407 -826.79407 1.2230942 0.78314164 -0.91691212 3.8030532 -826.79407 0 253000 -826.79408 -826.79408 -1.7392611 -2.564955 -0.27240358 -2.3804248 -826.79408 0 253100 -826.79408 -826.79408 0.18356114 0.028962418 0.045888023 0.47583299 -826.79408 0 253200 -826.79408 -826.79408 -0.25201021 -0.21200252 -0.017036263 -0.52699184 -826.79408 0 253300 -826.79408 -826.79408 0.0004443053 0.0025787336 0.00071002667 -0.0019558444 -826.79408 0 253400 -826.79408 -826.79408 0.00022407102 0.00017401442 0.00031027485 0.0001879238 -826.79408 0 253478 -826.79408 -826.79408 1.6918001e-08 8.1657277e-09 2.0341446e-08 2.2246829e-08 -826.79408 0 Loop time of 1.48616 on 1 procs for 780 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 = -826.787572731 -826.794075608 -826.794075608 Force two-norm initial, final = 3.01422 7.88579e-11 Force max component initial, final = 2.7855 2.61324e-11 Final line search alpha, max atom move = 1 2.61324e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 78.36 Neigh | 0.13215 | 0.13215 | 0.13215 | 0.0 | 8.89 Comm | 0.051935 | 0.051935 | 0.051935 | 0.0 | 3.49 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.06 Other | | 0.1364 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 115 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 : 253478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253478 -826.67948 -826.67948 501.85817 -276.33526 323.37646 1458.5333 -826.67948 0 253500 -826.68171 -826.68171 -14.340577 76.753219 -323.41646 203.64151 -826.68171 0 253600 -826.68198 -826.68198 -2.901543 -0.52645716 -5.4746434 -2.7035284 -826.68198 0 253700 -826.68198 -826.68198 -1.7234514 -0.42932156 -1.9580803 -2.7829524 -826.68198 0 253800 -826.68198 -826.68198 0.15251499 0.020964786 0.36518533 0.071394847 -826.68198 0 253900 -826.68198 -826.68198 -2.0697846 0.00039512853 -1.9739967 -4.2357521 -826.68198 0 254000 -826.68198 -826.68198 0.21419442 0.35634966 0.13459547 0.15163813 -826.68198 0 254100 -826.68198 -826.68198 0.042709942 0.096578285 0.014355593 0.017195948 -826.68198 0 254200 -826.68198 -826.68198 0.0097969824 0.53465621 -0.50682725 0.0015619836 -826.68198 0 254300 -826.68198 -826.68198 0.0011294375 -7.1361192e-06 0.0043735095 -0.00097806102 -826.68198 0 254400 -826.68198 -826.68198 4.9545585e-06 3.3045937e-05 -3.4671297e-05 1.6489035e-05 -826.68198 0 254500 -826.68198 -826.68198 5.0181594e-06 5.2531265e-06 6.0485265e-06 3.7528252e-06 -826.68198 0 254572 -826.68198 -826.68198 -5.6433659e-09 -1.4825544e-08 -1.6678595e-08 1.4574042e-08 -826.68198 0 Loop time of 2.39371 on 1 procs for 1094 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 = -826.679482766 -826.68198088 -826.68198088 Force two-norm initial, final = 1.85057 4.51705e-11 Force max component initial, final = 1.71359 1.95971e-11 Final line search alpha, max atom move = 1 1.95971e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9205 | 1.9205 | 1.9205 | 0.0 | 80.23 Neigh | 0.10741 | 0.10741 | 0.10741 | 0.0 | 4.49 Comm | 0.080928 | 0.080928 | 0.080928 | 0.0 | 3.38 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0013065 | 0.0013065 | 0.0013065 | 0.0 | 0.05 Other | | 0.2832 | | | 11.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 101 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 : 254572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254572 -826.64044 -826.64044 186.95209 -97.001158 119.45438 538.40306 -826.64044 0 254600 -826.64075 -826.64075 -104.58572 -9.5232692 -221.73519 -82.498693 -826.64075 0 254700 -826.64079 -826.64079 -7.5693415 -2.2078855 -15.202608 -5.2975306 -826.64079 0 254800 -826.64079 -826.64079 -1.3647163 -1.4357844 -0.91083901 -1.7475254 -826.64079 0 254900 -826.64079 -826.64079 0.026597318 1.1312241 -0.33324232 -0.71818986 -826.64079 0 254961 -826.64079 -826.64079 -0.0057800373 0.0085651393 -0.040517287 0.014612036 -826.64079 0 Loop time of 0.883368 on 1 procs for 389 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 = -826.640439398 -826.640786543 -826.640786543 Force two-norm initial, final = 0.682277 0.00010438 Force max component initial, final = 0.632622 4.76094e-05 Final line search alpha, max atom move = 1 4.76094e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66028 | 0.66028 | 0.66028 | 0.0 | 74.75 Neigh | 0.11318 | 0.11318 | 0.11318 | 0.0 | 12.81 Comm | 0.031906 | 0.031906 | 0.031906 | 0.0 | 3.61 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.05 Other | | 0.07742 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 254961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254961 -826.67034 -826.67034 -145.75356 46.310168 -87.946962 -395.62388 -826.67034 0 255000 -826.67051 -826.67051 -7.4932916 -13.295884 -7.4547356 -1.7292557 -826.67051 0 255100 -826.67052 -826.67052 0.17741372 -1.4314436 2.1846832 -0.22099844 -826.67052 0 255200 -826.67052 -826.67052 -0.27199306 0.72168503 -0.69478784 -0.84287637 -826.67052 0 255300 -826.67052 -826.67052 -0.62601377 -0.57471402 -0.37230793 -0.93101936 -826.67052 0 255400 -826.67052 -826.67052 -0.034619082 -0.012451797 -0.050496599 -0.040908849 -826.67052 0 255500 -826.67052 -826.67052 -0.073914719 -0.016041889 -0.12610594 -0.079596327 -826.67052 0 255600 -826.67052 -826.67052 -0.0048681062 -0.014208206 -0.0015817278 0.001185615 -826.67052 0 255700 -826.67052 -826.67052 -0.0014362263 -0.0012192474 -0.0018821661 -0.0012072654 -826.67052 0 255800 -826.67052 -826.67052 5.6343407e-07 8.8459879e-07 2.37672e-07 5.6803143e-07 -826.67052 0 255900 -826.67052 -826.67052 -2.6248878e-09 3.2513976e-08 -2.3423006e-08 -1.6965634e-08 -826.67052 0 255903 -826.67052 -826.67052 9.7599293e-09 1.926971e-08 1.3544302e-08 -3.5342248e-09 -826.67052 0 Loop time of 2.05858 on 1 procs for 942 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 = -826.670343019 -826.670515439 -826.670515439 Force two-norm initial, final = 0.494944 4.04486e-11 Force max component initial, final = 0.464875 2.2642e-11 Final line search alpha, max atom move = 1 2.2642e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6506 | 1.6506 | 1.6506 | 0.0 | 80.18 Neigh | 0.11656 | 0.11656 | 0.11656 | 0.0 | 5.66 Comm | 0.076263 | 0.076263 | 0.076263 | 0.0 | 3.70 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.06 Other | | 0.2136 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255903 -826.76941 -826.76941 -400.67941 251.17293 -233.23521 -1219.9759 -826.76941 0 256000 -826.77125 -826.77125 46.5304 115.0939 -24.543089 49.04039 -826.77125 0 256100 -826.77129 -826.77129 -0.83049509 -3.242899 -2.2411146 2.9925283 -826.77129 0 256200 -826.77129 -826.77129 -1.4113066 -3.5395827 0.61828878 -1.3126258 -826.77129 0 256300 -826.77129 -826.77129 -0.032610985 -0.047635948 -0.029261645 -0.020935362 -826.77129 0 256400 -826.77129 -826.77129 0.010632523 -0.075474569 -0.023218775 0.13059091 -826.77129 0 256500 -826.77129 -826.77129 0.00084248675 -0.01114456 -0.0015358304 0.015207851 -826.77129 0 256600 -826.77129 -826.77129 0.00031090052 0.00026113221 -0.00095359632 0.0016251657 -826.77129 0 256700 -826.77129 -826.77129 -1.9177201e-06 7.799902e-06 5.6715431e-06 -1.9224605e-05 -826.77129 0 256773 -826.77129 -826.77129 2.5295624e-08 8.8904698e-08 -1.2532581e-07 1.1230798e-07 -826.77129 0 Loop time of 1.86651 on 1 procs for 870 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 = -826.769412917 -826.771289711 -826.771289711 Force two-norm initial, final = 1.54539 8.78376e-10 Force max component initial, final = 1.43348 1.57148e-10 Final line search alpha, max atom move = 1 1.57148e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.473 | 1.473 | 1.473 | 0.0 | 78.92 Neigh | 0.14395 | 0.14395 | 0.14395 | 0.0 | 7.71 Comm | 0.075079 | 0.075079 | 0.075079 | 0.0 | 4.02 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.06 Other | | 0.1731 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 256773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256773 -826.93662 -826.93662 -736.30898 398.82349 -502.5578 -2105.1926 -826.93662 0 256800 -826.94164 -826.94164 -34.073328 209.7231 -201.14495 -110.79814 -826.94164 0 256900 -826.94206 -826.94206 -3.3711958 1.4788375 -8.4044345 -3.1879904 -826.94206 0 257000 -826.94207 -826.94207 -5.1761928 -10.539794 4.0094422 -8.9982266 -826.94207 0 257100 -826.94207 -826.94207 -1.3229091 -1.3966005 -0.60908022 -1.9630466 -826.94207 0 257200 -826.94207 -826.94207 -0.59233735 -0.31959947 -0.82986445 -0.62754814 -826.94207 0 257300 -826.94207 -826.94207 0.29380144 0.56544609 0.60910256 -0.29314433 -826.94207 0 257400 -826.94207 -826.94207 0.015923855 0.018895023 0.071723359 -0.042846816 -826.94207 0 257500 -826.94207 -826.94207 -0.00020627553 -0.0036464185 -0.0087059827 0.011733575 -826.94207 0 257600 -826.94207 -826.94207 -8.7603135e-07 1.6453739e-05 -1.9769383e-05 6.8754943e-07 -826.94207 0 257692 -826.94207 -826.94207 6.6567586e-09 3.0067369e-08 -3.2036244e-09 -6.893469e-09 -826.94207 0 Loop time of 2.23915 on 1 procs for 919 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.936615265 -826.942069581 -826.942069581 Force two-norm initial, final = 2.67721 5.45749e-11 Force max component initial, final = 2.4734 3.53194e-11 Final line search alpha, max atom move = 1 3.53194e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.808 | 1.808 | 1.808 | 0.0 | 80.74 Neigh | 0.17198 | 0.17198 | 0.17198 | 0.0 | 7.68 Comm | 0.069504 | 0.069504 | 0.069504 | 0.0 | 3.10 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.05 Other | | 0.1883 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 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 : 257692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257692 -827.16795 -827.16795 -987.07356 529.9265 -659.92474 -2831.2224 -827.16795 0 257700 -827.17498 -827.17498 69.202463 222.65463 328.19454 -343.24178 -827.17498 0 257800 -827.17809 -827.17809 -25.147124 -0.0091553632 -58.133503 -17.298714 -827.17809 0 257900 -827.17818 -827.17818 -1.917554 -0.61965248 -5.4055031 0.27249369 -827.17818 0 258000 -827.17818 -827.17818 0.59971541 0.47216208 -0.5535972 1.8805814 -827.17818 0 258100 -827.17818 -827.17818 0.15438033 -0.67366255 -0.20588995 1.3426935 -827.17818 0 258200 -827.17818 -827.17818 -0.1360283 -0.15592824 0.29217646 -0.54433312 -827.17818 0 258300 -827.17818 -827.17818 -0.29368325 -0.12571058 -0.31760021 -0.43773898 -827.17818 0 258400 -827.17818 -827.17818 1.1792639 1.581201 1.2171551 0.73943558 -827.17818 0 258500 -827.17818 -827.17818 0.16275574 0.10747354 0.22641462 0.15437905 -827.17818 0 258600 -827.17818 -827.17818 -0.002391009 -0.00028021751 -0.0033692151 -0.0035235945 -827.17818 0 258700 -827.17818 -827.17818 -0.00013393581 0.000994432 -0.00064343275 -0.0007528067 -827.17818 0 258800 -827.17818 -827.17818 -1.2531859e-06 -1.4475353e-06 -8.6062571e-07 -1.4513965e-06 -827.17818 0 258867 -827.17818 -827.17818 8.8996356e-09 1.7519037e-08 5.8107025e-09 3.3691676e-09 -827.17818 0 Loop time of 2.46403 on 1 procs for 1175 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 = -827.167954418 -827.178180919 -827.178180919 Force two-norm initial, final = 3.59831 3.47491e-11 Force max component initial, final = 3.32588 2.05744e-11 Final line search alpha, max atom move = 1 2.05744e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8654 | 1.8654 | 1.8654 | 0.0 | 75.71 Neigh | 0.214 | 0.214 | 0.214 | 0.0 | 8.68 Comm | 0.084836 | 0.084836 | 0.084836 | 0.0 | 3.44 Output | 0.0023849 | 0.0023849 | 0.0023849 | 0.0 | 0.10 Modify | 0.0015924 | 0.0015924 | 0.0015924 | 0.0 | 0.06 Other | | 0.2958 | | | 12.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258867 -827.45566 -827.45566 -1205.1073 682.14691 -846.19982 -3451.2691 -827.45566 0 258900 -827.46992 -827.46992 -78.557588 -147.06607 349.35001 -437.9567 -827.46992 0 259000 -827.47121 -827.47121 -32.940242 -9.4359241 -23.240013 -66.144789 -827.47121 0 259100 -827.47122 -827.47122 0.57918637 11.357057 0.81044867 -10.429946 -827.47122 0 259200 -827.47122 -827.47122 -0.53548712 -0.48216745 -0.75885131 -0.36544259 -827.47122 0 259300 -827.47122 -827.47122 0.025454276 0.081300766 -0.17947343 0.17453549 -827.47122 0 259400 -827.47122 -827.47122 0.00020861129 -0.00029591841 0.00053044216 0.00039131013 -827.47122 0 259500 -827.47122 -827.47122 7.2174718e-07 1.6631274e-06 -3.114867e-06 3.6169812e-06 -827.47122 0 259600 -827.47122 -827.47122 -9.2059498e-08 3.921557e-08 -2.1581538e-07 -9.9578685e-08 -827.47122 0 259648 -827.47122 -827.47122 -4.9097196e-09 -3.8381688e-08 -2.9471122e-08 5.3123651e-08 -827.47122 0 Loop time of 1.78918 on 1 procs for 781 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 = -827.455663995 -827.471216922 -827.471216922 Force two-norm initial, final = 4.40578 9.51054e-11 Force max component initial, final = 4.0534 6.2394e-11 Final line search alpha, max atom move = 1 6.2394e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3573 | 1.3573 | 1.3573 | 0.0 | 75.86 Neigh | 0.1999 | 0.1999 | 0.1999 | 0.0 | 11.17 Comm | 0.061054 | 0.061054 | 0.061054 | 0.0 | 3.41 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.06 Other | | 0.1697 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259648 -827.78555 -827.78555 -1357.8167 819.90947 -1026.6381 -3866.7214 -827.78555 0 259700 -827.80488 -827.80488 -104.93475 -409.77702 -37.80044 132.77323 -827.80488 0 259800 -827.80557 -827.80557 -8.8626312 -29.414483 -17.679068 20.505658 -827.80557 0 259900 -827.80559 -827.80559 2.6732457 3.1825887 2.5408217 2.2963267 -827.80559 0 260000 -827.80559 -827.80559 0.64745105 0.052563052 1.0034998 0.8862903 -827.80559 0 260100 -827.80559 -827.80559 -0.28919662 -1.7195493 0.63475568 0.21720373 -827.80559 0 260200 -827.80559 -827.80559 -0.36669374 -1.8493339 0.16407924 0.58517342 -827.80559 0 260300 -827.80559 -827.80559 0.11533724 0.35147176 -0.19334731 0.18788726 -827.80559 0 260400 -827.80559 -827.80559 0.086421458 -0.86050027 0.33975308 0.78001157 -827.80559 0 260447 -827.80559 -827.80559 -0.067586754 -0.12694584 -0.069107209 -0.0067072151 -827.80559 0 Loop time of 1.85695 on 1 procs for 799 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 = -827.785550031 -827.805589105 -827.805589105 Force two-norm initial, final = 4.97136 0.000244459 Force max component initial, final = 4.54014 0.000148994 Final line search alpha, max atom move = 1 0.000148994 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.308 | 1.308 | 1.308 | 0.0 | 70.44 Neigh | 0.28432 | 0.28432 | 0.28432 | 0.0 | 15.31 Comm | 0.080775 | 0.080775 | 0.080775 | 0.0 | 4.35 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.05 Other | | 0.1828 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 210 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260447 -828.13037 -828.13037 -1381.6072 985.35074 -1180.3608 -3949.8115 -828.13037 0 260500 -828.15054 -828.15054 43.249829 -21.66518 -15.025684 166.44035 -828.15054 0 260600 -828.1515 -828.1515 -2.4205408 6.1859291 -12.496316 -0.95123532 -828.1515 0 260700 -828.15152 -828.15152 -4.1286627 2.5248099 -10.842026 -4.0687721 -828.15152 0 260800 -828.15152 -828.15152 0.33502486 0.037566917 1.3031415 -0.33563386 -828.15152 0 260900 -828.15152 -828.15152 0.21310559 -0.10361974 0.52495381 0.2179827 -828.15152 0 261000 -828.15152 -828.15152 0.24757163 -0.42584467 0.46245956 0.70609999 -828.15152 0 261100 -828.15152 -828.15152 0.074437825 0.075077708 -0.079922313 0.22815808 -828.15152 0 261200 -828.15152 -828.15152 0.015703811 0.01481984 0.015215506 0.017076088 -828.15152 0 261300 -828.15152 -828.15152 0.0026827809 0.0039566862 0.00035605448 0.0037356021 -828.15152 0 261400 -828.15152 -828.15152 7.829563e-05 2.2988878e-05 0.0001160669 9.5831111e-05 -828.15152 0 261500 -828.15152 -828.15152 2.3880916e-07 6.7372094e-07 7.3935285e-08 -3.1228754e-08 -828.15152 0 261550 -828.15152 -828.15152 -3.819636e-08 -7.6780751e-08 -4.0230245e-08 2.4219168e-09 -828.15152 0 Loop time of 1.95837 on 1 procs for 1103 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 = -828.130367543 -828.151518281 -828.151518281 Force two-norm initial, final = 5.15554 2.88882e-10 Force max component initial, final = 4.63634 9.00863e-11 Final line search alpha, max atom move = 1 9.00863e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 76.70 Neigh | 0.17925 | 0.17925 | 0.17925 | 0.0 | 9.15 Comm | 0.068768 | 0.068768 | 0.068768 | 0.0 | 3.51 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0012197 | 0.0012197 | 0.0012197 | 0.0 | 0.06 Other | | 0.2068 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261550 -828.44384 -828.44384 -1221.8575 1136.5179 -1280.8339 -3521.2565 -828.44384 0 261600 -828.46012 -828.46012 -2.4759814 -136.34522 -34.899562 163.81683 -828.46012 0 261700 -828.46097 -828.46097 -42.556274 -10.112164 -46.510793 -71.045865 -828.46097 0 261800 -828.46099 -828.46099 -2.5398408 11.953638 -14.26307 -5.3100906 -828.46099 0 261900 -828.461 -828.461 -1.3719045 -7.0947082 11.490772 -8.5117775 -828.461 0 262000 -828.461 -828.461 0.0135493 0.011605159 0.057753372 -0.028710631 -828.461 0 262100 -828.461 -828.461 0.010285944 0.0024075866 0.013234497 0.015215747 -828.461 0 262193 -828.461 -828.461 -0.011771375 -0.0084547286 -0.023742621 -0.0031167741 -828.461 0 Loop time of 1.3047 on 1 procs for 643 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 = -828.443837829 -828.460997404 -828.460997404 Force two-norm initial, final = 4.75281 3.02691e-05 Force max component initial, final = 4.13211 2.7858e-05 Final line search alpha, max atom move = 1 2.7858e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91704 | 0.91704 | 0.91704 | 0.0 | 70.29 Neigh | 0.24198 | 0.24198 | 0.24198 | 0.0 | 18.55 Comm | 0.045601 | 0.045601 | 0.045601 | 0.0 | 3.50 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.05 Other | | 0.09922 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 188 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262193 -828.6593 -828.6593 -800.64255 1247.2265 -1320.2224 -2328.9318 -828.6593 0 262200 -828.66476 -828.66476 -98.752875 -222.59904 21.415846 -95.075427 -828.66476 0 262300 -828.66712 -828.66712 105.81965 162.32863 114.18328 40.947058 -828.66712 0 262400 -828.66717 -828.66717 14.479542 5.3919346 2.3051292 35.741561 -828.66717 0 262500 -828.66717 -828.66717 6.6963634 10.141956 14.344306 -4.3971712 -828.66717 0 262600 -828.66717 -828.66717 -0.60439438 -0.76289441 -0.98261999 -0.067668735 -828.66717 0 262700 -828.66717 -828.66717 0.00038269494 -0.003231166 -0.0012692268 0.0056484777 -828.66717 0 262800 -828.66717 -828.66717 0.00093302993 0.00084342507 0.0010383453 0.00091731939 -828.66717 0 262831 -828.66717 -828.66717 -7.1348308e-05 -0.00095160358 0.00086724066 -0.000129682 -828.66717 0 Loop time of 1.25237 on 1 procs for 638 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 = -828.659297389 -828.667172507 -828.667172507 Force two-norm initial, final = 3.56246 1.52721e-06 Force max component initial, final = 2.73226 1.11599e-06 Final line search alpha, max atom move = 1 1.11599e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92863 | 0.92863 | 0.92863 | 0.0 | 74.15 Neigh | 0.1751 | 0.1751 | 0.1751 | 0.0 | 13.98 Comm | 0.042552 | 0.042552 | 0.042552 | 0.0 | 3.40 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.1052 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262831 -828.69778 -828.69778 -109.83476 1318.8724 -1238.3427 -410.03403 -828.69778 0 262900 -828.69827 -828.69827 -9.375567 -7.4976756 -6.643595 -13.98543 -828.69827 0 263000 -828.69828 -828.69828 -0.68372817 -3.4858158 -0.4364434 1.8710746 -828.69828 0 263100 -828.69828 -828.69828 -0.063513204 -0.10473707 -0.010301224 -0.075501314 -828.69828 0 263200 -828.69828 -828.69828 -0.0027216605 0.010689662 -0.0061258816 -0.012728762 -828.69828 0 263300 -828.69828 -828.69828 -1.5575348e-07 -5.0900251e-07 -3.3797759e-09 4.5121842e-08 -828.69828 0 263387 -828.69828 -828.69828 -1.2878403e-07 -1.9960349e-07 -2.3603212e-07 4.9283539e-08 -828.69828 0 Loop time of 0.931086 on 1 procs for 556 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 = -828.69777926 -828.698276692 -828.698276692 Force two-norm initial, final = 2.18065 3.70874e-10 Force max component initial, final = 1.54703 2.76906e-10 Final line search alpha, max atom move = 1 2.76906e-10 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73048 | 0.73048 | 0.73048 | 0.0 | 78.46 Neigh | 0.077928 | 0.077928 | 0.077928 | 0.0 | 8.37 Comm | 0.035204 | 0.035204 | 0.035204 | 0.0 | 3.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.06 Other | | 0.08677 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 263387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263387 -828.50377 -828.50377 827.60367 1277.4159 -1027.5405 2232.9356 -828.50377 0 263400 -828.50892 -828.50892 148.1051 398.21668 -75.574371 121.673 -828.50892 0 263500 -828.51011 -828.51011 -29.554392 2.3586457 -33.137203 -57.88462 -828.51011 0 263600 -828.51013 -828.51013 1.422489 4.2814127 -0.57417646 0.56023073 -828.51013 0 263700 -828.51013 -828.51013 -0.15095353 -0.9899619 -0.83180762 1.3689089 -828.51013 0 263800 -828.51013 -828.51013 0.0088804581 0.013816584 0.019046177 -0.0062213865 -828.51013 0 263900 -828.51013 -828.51013 -0.019432204 -0.037532134 -0.010690908 -0.010073569 -828.51013 0 264000 -828.51013 -828.51013 -0.00035036189 -0.0047391549 0.00025236957 0.0034356997 -828.51013 0 264100 -828.51013 -828.51013 -2.4027856e-06 -8.4137458e-06 4.3409385e-06 -3.1355496e-06 -828.51013 0 264179 -828.51013 -828.51013 6.2751898e-07 1.1051032e-06 3.7760795e-07 3.998458e-07 -828.51013 0 Loop time of 1.87202 on 1 procs for 792 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 = -828.503772067 -828.510133303 -828.510133303 Force two-norm initial, final = 3.34183 1.45703e-09 Force max component initial, final = 2.61917 1.29631e-09 Final line search alpha, max atom move = 1 1.29631e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 77.40 Neigh | 0.16312 | 0.16312 | 0.16312 | 0.0 | 8.71 Comm | 0.051092 | 0.051092 | 0.051092 | 0.0 | 2.73 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.04 Other | | 0.2078 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 140 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 : 264179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264179 -828.08538 -828.08538 1785.4947 1091.5639 -732.96146 4997.8815 -828.08538 0 264200 -828.11154 -828.11154 -16.033166 21.105896 28.838237 -98.04363 -828.11154 0 264300 -828.11467 -828.11467 -6.8619686 -12.949724 -17.801722 10.16554 -828.11467 0 264400 -828.11478 -828.11478 -9.6302138 46.135281 -36.397921 -38.628002 -828.11478 0 264500 -828.11478 -828.11478 -0.77337307 -1.2808074 -0.074748205 -0.96456364 -828.11478 0 264600 -828.11478 -828.11478 -0.26988253 -0.51819312 -0.14919302 -0.14226145 -828.11478 0 264700 -828.11478 -828.11478 -0.00068257027 -0.00043390943 -0.00084921256 -0.00076458882 -828.11478 0 264800 -828.11478 -828.11478 -7.7782163e-05 -0.00011141984 -9.0800954e-05 -3.1125691e-05 -828.11478 0 264900 -828.11478 -828.11478 -2.8976926e-06 -7.8610345e-07 2.4247256e-06 -1.03317e-05 -828.11478 0 264903 -828.11478 -828.11478 2.4283776e-06 4.673822e-06 2.6525188e-07 2.3460589e-06 -828.11478 0 Loop time of 1.60449 on 1 procs for 724 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 = -828.085380933 -828.114784525 -828.114784525 Force two-norm initial, final = 6.30763 6.21508e-09 Force max component initial, final = 5.86325 5.48481e-09 Final line search alpha, max atom move = 1 5.48481e-09 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1294 | 1.1294 | 1.1294 | 0.0 | 70.39 Neigh | 0.29646 | 0.29646 | 0.29646 | 0.0 | 18.48 Comm | 0.054606 | 0.054606 | 0.054606 | 0.0 | 3.40 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.05 Other | | 0.123 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264903 -827.51684 -827.51684 2540.3294 817.86257 -426.12919 7229.2549 -827.51684 0 265000 -827.57465 -827.57465 103.94825 -33.144416 61.860645 283.12853 -827.57465 0 265100 -827.57477 -827.57477 -0.9876234 13.29913 0.037197061 -16.299197 -827.57477 0 265200 -827.57478 -827.57478 5.0920301 -0.45345759 2.3868636 13.342684 -827.57478 0 265300 -827.57478 -827.57478 0.62740248 0.87692221 0.39266458 0.61262064 -827.57478 0 265400 -827.57478 -827.57478 0.20996832 0.090072322 0.15931879 0.38051384 -827.57478 0 265462 -827.57478 -827.57478 -0.11369524 -0.12314511 0.031400722 -0.24934131 -827.57478 0 Loop time of 1.31012 on 1 procs for 559 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 = -827.516837749 -827.574779757 -827.574779757 Force two-norm initial, final = 8.90641 0.000399338 Force max component initial, final = 8.48369 0.00029258 Final line search alpha, max atom move = 1 0.00029258 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94315 | 0.94315 | 0.94315 | 0.0 | 71.99 Neigh | 0.23935 | 0.23935 | 0.23935 | 0.0 | 18.27 Comm | 0.041465 | 0.041465 | 0.041465 | 0.0 | 3.16 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.08546 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 200 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265462 -826.89083 -826.89083 2888.6513 425.00377 -219.4417 8460.3917 -826.89083 0 265500 -826.96212 -826.96212 -499.68511 -13.347574 -274.41167 -1211.2961 -826.96212 0 265600 -826.96678 -826.96678 -34.482661 -57.925888 10.052586 -55.574682 -826.96678 0 265700 -826.96701 -826.96701 -30.106273 -28.221406 -41.957466 -20.139947 -826.96701 0 265800 -826.96702 -826.96702 0.31235653 0.84656292 3.8933981 -3.8028915 -826.96702 0 265900 -826.96702 -826.96702 0.26865752 1.0543713 0.1169906 -0.36538936 -826.96702 0 266000 -826.96702 -826.96702 -1.7690445 -0.86334047 -3.1267534 -1.3170396 -826.96702 0 266100 -826.96702 -826.96702 -0.10150611 0.39089991 -0.068050646 -0.6273676 -826.96702 0 266200 -826.96702 -826.96702 -0.13095659 -0.16104914 -0.10710145 -0.12471919 -826.96702 0 266300 -826.96702 -826.96702 -0.00036495182 -0.00077061828 -0.00014886565 -0.00017537152 -826.96702 0 266400 -826.96702 -826.96702 -2.53218e-05 -3.1802225e-05 -8.6106983e-06 -3.5552478e-05 -826.96702 0 266465 -826.96702 -826.96702 4.6261656e-06 -2.3043625e-05 1.4158065e-05 2.2764056e-05 -826.96702 0 Loop time of 2.25316 on 1 procs for 1003 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 = -826.890834232 -826.967024954 -826.967024954 Force two-norm initial, final = 10.3576 4.42402e-08 Force max component initial, final = 9.93303 2.70722e-08 Final line search alpha, max atom move = 1 2.70722e-08 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6706 | 1.6706 | 1.6706 | 0.0 | 74.14 Neigh | 0.30032 | 0.30032 | 0.30032 | 0.0 | 13.33 Comm | 0.081925 | 0.081925 | 0.081925 | 0.0 | 3.64 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0011034 | 0.0011034 | 0.0011034 | 0.0 | 0.05 Other | | 0.199 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 263 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266465 -826.2748 -826.2748 2950.3218 91.987382 -63.809352 8822.7874 -826.2748 0 266500 -826.34998 -826.34998 140.86825 -87.596552 208.02316 302.17814 -826.34998 0 266600 -826.35504 -826.35504 64.714507 -64.856856 60.619322 198.38106 -826.35504 0 266700 -826.35518 -826.35518 -4.3516428 -9.7001488 6.567073 -9.9218527 -826.35518 0 266800 -826.35519 -826.35519 -0.5959618 -0.49601778 -0.6833401 -0.6085275 -826.35519 0 266900 -826.35519 -826.35519 0.42458677 0.67079238 -0.7475341 1.350502 -826.35519 0 267000 -826.35519 -826.35519 0.40064837 0.31853993 0.15596048 0.72744472 -826.35519 0 267100 -826.35519 -826.35519 -0.0052199746 0.008906721 -0.022790382 -0.0017762629 -826.35519 0 267200 -826.35519 -826.35519 -3.3512905e-07 -2.6489916e-06 -4.1346487e-05 4.2990091e-05 -826.35519 0 267300 -826.35519 -826.35519 1.5410241e-08 1.3659753e-08 1.5407926e-08 1.7163044e-08 -826.35519 0 267324 -826.35519 -826.35519 -1.373029e-08 -1.3097774e-08 -2.4077987e-08 -4.0151094e-09 -826.35519 0 Loop time of 1.74574 on 1 procs for 859 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 = -826.274804143 -826.355193904 -826.355193904 Force two-norm initial, final = 10.7789 3.91248e-11 Force max component initial, final = 10.3641 2.82988e-11 Final line search alpha, max atom move = 1 2.82988e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 71.47 Neigh | 0.28092 | 0.28092 | 0.28092 | 0.0 | 16.09 Comm | 0.064906 | 0.064906 | 0.064906 | 0.0 | 3.72 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.05 Other | | 0.151 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 219 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267324 -825.7057 -825.7057 2819.0293 -126.8841 48.121312 8535.8507 -825.7057 0 267400 -825.77891 -825.77891 34.549182 36.86253 36.9294 29.855618 -825.77891 0 267500 -825.77973 -825.77973 -12.151725 -13.816679 -48.282861 25.644364 -825.77973 0 267600 -825.77975 -825.77975 -2.6267778 -3.5108639 -1.8756733 -2.4937962 -825.77975 0 267700 -825.77975 -825.77975 -0.30169769 -0.6946877 -0.3493421 0.13893673 -825.77975 0 267800 -825.77975 -825.77975 0.6268461 1.1044663 -0.25728463 1.0333566 -825.77975 0 267900 -825.77975 -825.77975 0.14003746 0.57062244 -0.41836103 0.26785098 -825.77975 0 268000 -825.77975 -825.77975 0.3574996 1.0875126 -0.21105013 0.19603635 -825.77975 0 268100 -825.77975 -825.77975 -0.060861419 -0.045639791 -0.19859297 0.061648503 -825.77975 0 268200 -825.77975 -825.77975 -0.030523964 -0.1714853 0.088352422 -0.0084390117 -825.77975 0 268297 -825.77975 -825.77975 -0.0095481849 -0.025983547 0.058498528 -0.061159536 -825.77975 0 Loop time of 2.53298 on 1 procs for 973 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 = -825.705698365 -825.779753499 -825.779753499 Force two-norm initial, final = 10.4219 0.000106381 Force max component initial, final = 10.0327 7.1881e-05 Final line search alpha, max atom move = 1 7.1881e-05 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9583 | 1.9583 | 1.9583 | 0.0 | 77.31 Neigh | 0.26145 | 0.26145 | 0.26145 | 0.0 | 10.32 Comm | 0.079472 | 0.079472 | 0.079472 | 0.0 | 3.14 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.04 Other | | 0.2324 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 199 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268297 -825.20016 -825.20016 2547.9202 -280.44464 91.813475 7832.3918 -825.20016 0 268300 -825.20845 -825.20845 2892.6623 1195.5162 738.32941 6744.1413 -825.20845 0 268400 -825.26175 -825.26175 75.907573 -243.31674 453.89421 17.14525 -825.26175 0 268500 -825.26227 -825.26227 8.6609507 5.0760712 19.999905 0.90687599 -825.26227 0 268600 -825.26228 -825.26228 -0.70624773 -2.957474 1.4381311 -0.59940038 -825.26228 0 268700 -825.26228 -825.26228 1.2487067 3.3604736 -0.22906272 0.61470928 -825.26228 0 268800 -825.26228 -825.26228 1.152619 0.77135035 -0.22357939 2.9100861 -825.26228 0 268900 -825.26228 -825.26228 -0.53670879 -0.65505336 -1.2660336 0.31096064 -825.26228 0 269000 -825.26228 -825.26228 -0.10494988 -0.11059537 0.032512816 -0.23676709 -825.26228 0 269100 -825.26228 -825.26228 -0.28400973 -0.35598822 -0.4533112 -0.042729777 -825.26228 0 269200 -825.26228 -825.26228 -0.13596569 -0.32663483 -0.021539478 -0.059722751 -825.26228 0 269300 -825.26228 -825.26228 -0.11150486 -0.10152176 -0.026284464 -0.20670834 -825.26228 0 269400 -825.26228 -825.26228 0.06256075 0.18063764 0.019741833 -0.012697221 -825.26228 0 269500 -825.26228 -825.26228 -0.049729814 -0.025856893 -0.061232235 -0.062100314 -825.26228 0 269600 -825.26228 -825.26228 -0.00050729875 -0.00093928368 -0.00022320612 -0.00035940646 -825.26228 0 269700 -825.26228 -825.26228 -0.00024977412 -0.0014703755 -0.0013891316 0.0021101847 -825.26228 0 269800 -825.26228 -825.26228 4.3086744e-07 -5.8233814e-06 8.9208494e-06 -1.8048657e-06 -825.26228 0 269900 -825.26228 -825.26228 -4.5976116e-08 -4.3456603e-08 -1.7417333e-08 -7.7054412e-08 -825.26228 0 269988 -825.26228 -825.26228 -1.7308864e-08 -1.4714401e-08 -9.0612308e-09 -2.8150958e-08 -825.26228 0 Loop time of 3.21206 on 1 procs for 1691 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.200163174 -825.262284288 -825.262284288 Force two-norm initial, final = 9.56305 4.60332e-11 Force max component initial, final = 9.21107 3.31053e-11 Final line search alpha, max atom move = 1 3.31053e-11 Iterations, force evaluations = 1691 3382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5512 | 2.5512 | 2.5512 | 0.0 | 79.43 Neigh | 0.21534 | 0.21534 | 0.21534 | 0.0 | 6.70 Comm | 0.099864 | 0.099864 | 0.099864 | 0.0 | 3.11 Output | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.02 Modify | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.06 Other | | 0.3433 | | | 10.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 180 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 : 269988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269988 -824.76414 -824.76414 2248.2186 -312.82326 111.23179 6946.2473 -824.76414 0 270000 -824.80333 -824.80333 -92.964654 -238.73609 126.56581 -166.72368 -824.80333 0 270100 -824.8125 -824.8125 -2.6479998 7.6452883 14.456828 -30.046116 -824.8125 0 270200 -824.8127 -824.8127 -4.2916038 -10.930681 0.23923499 -2.1833654 -824.8127 0 270300 -824.8127 -824.8127 0.45576614 -3.8361936 4.8593783 0.34411376 -824.8127 0 270400 -824.81271 -824.81271 0.55851752 -0.84994822 1.4654676 1.0600332 -824.81271 0 270500 -824.81271 -824.81271 0.088121298 0.046133438 -0.15648369 0.37471415 -824.81271 0 270600 -824.81271 -824.81271 -0.064187953 -0.0069537714 -0.056313782 -0.12929631 -824.81271 0 270700 -824.81271 -824.81271 8.0821847e-05 -0.00068588338 -0.00053667298 0.0014650219 -824.81271 0 270718 -824.81271 -824.81271 -9.7260352e-05 -0.0075838646 -0.0049145472 0.012206631 -824.81271 0 Loop time of 1.72923 on 1 procs for 730 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 = -824.764136542 -824.812707507 -824.812707507 Force two-norm initial, final = 8.47861 1.7928e-05 Force max component initial, final = 8.17331 1.43628e-05 Final line search alpha, max atom move = 1 1.43628e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2208 | 1.2208 | 1.2208 | 0.0 | 70.60 Neigh | 0.25015 | 0.25015 | 0.25015 | 0.0 | 14.47 Comm | 0.081055 | 0.081055 | 0.081055 | 0.0 | 4.69 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.008404 | 0.008404 | 0.008404 | 0.0 | 0.49 Other | | 0.1687 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270718 -824.39732 -824.39732 1874.7052 -403.08255 113.6086 5913.5897 -824.39732 0 270800 -824.43229 -824.43229 -165.50393 -319.99332 -73.388406 -103.13007 -824.43229 0 270900 -824.43284 -824.43284 -18.2116 -24.227818 -8.2189787 -22.188003 -824.43284 0 271000 -824.43287 -824.43287 -0.3796242 -2.1305258 2.1077324 -1.1160792 -824.43287 0 271100 -824.43288 -824.43288 2.7150466 0.23644707 1.7687936 6.139899 -824.43288 0 271200 -824.43288 -824.43288 -0.37417993 -0.65229642 0.43845184 -0.90869521 -824.43288 0 271300 -824.43288 -824.43288 -0.26256375 0.031882252 -0.52549101 -0.29408249 -824.43288 0 271400 -824.43288 -824.43288 0.11727765 0.28018473 -0.069282892 0.14093112 -824.43288 0 271500 -824.43288 -824.43288 0.37683806 0.60375259 0.48478452 0.041977077 -824.43288 0 271600 -824.43288 -824.43288 0.034065773 0.04143512 -0.040505242 0.10126744 -824.43288 0 271700 -824.43288 -824.43288 -0.011320908 -0.020496142 0.013829285 -0.027295868 -824.43288 0 271794 -824.43288 -824.43288 0.00067079689 0.020829292 -0.0191126 0.00029569945 -824.43288 0 Loop time of 2.80954 on 1 procs for 1076 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 = -824.397317336 -824.432877941 -824.432877941 Force two-norm initial, final = 7.22609 3.35082e-05 Force max component initial, final = 6.96162 2.45323e-05 Final line search alpha, max atom move = 1 2.45323e-05 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0986 | 2.0986 | 2.0986 | 0.0 | 74.69 Neigh | 0.36333 | 0.36333 | 0.36333 | 0.0 | 12.93 Comm | 0.081112 | 0.081112 | 0.081112 | 0.0 | 2.89 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.04 Other | | 0.2651 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 188 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271794 -824.0969 -824.0969 1533.6587 -365.66246 92.368757 4874.2698 -824.0969 0 271800 -824.11278 -824.11278 -270.13257 -231.24429 37.030701 -616.18413 -824.11278 0 271900 -824.1212 -824.1212 24.234992 -154.10555 84.877789 141.93273 -824.1212 0 272000 -824.12135 -824.12135 3.1235593 -2.2270236 8.3973139 3.2003876 -824.12135 0 272100 -824.12135 -824.12135 2.9949394 5.0832047 2.5742078 1.3274059 -824.12135 0 272200 -824.12136 -824.12136 -0.38707653 -0.32747186 -0.76103122 -0.072726508 -824.12136 0 272300 -824.12136 -824.12136 -0.005008301 0.017893926 -0.0035147228 -0.029404106 -824.12136 0 272325 -824.12136 -824.12136 0.03295644 0.040010025 0.02702187 0.031837424 -824.12136 0 Loop time of 2.12007 on 1 procs for 531 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 = -824.096895834 -824.121355155 -824.121355155 Force two-norm initial, final = 5.95764 7.82988e-05 Force max component initial, final = 5.74052 4.71391e-05 Final line search alpha, max atom move = 1 4.71391e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4678 | 1.4678 | 1.4678 | 0.0 | 69.23 Neigh | 0.3761 | 0.3761 | 0.3761 | 0.0 | 17.74 Comm | 0.076986 | 0.076986 | 0.076986 | 0.0 | 3.63 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.03 Other | | 0.1983 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 180 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272325 -823.8601 -823.8601 1176.0167 -352.6563 59.213086 3821.4934 -823.8601 0 272400 -823.87483 -823.87483 -69.706751 -158.58634 107.71247 -158.24639 -823.87483 0 272500 -823.87545 -823.87545 -0.19611395 -0.80194596 -7.9121443 8.1257484 -823.87545 0 272600 -823.87547 -823.87547 -1.791428 -1.2398467 -2.1502159 -1.9842214 -823.87547 0 272700 -823.87547 -823.87547 -0.026499177 0.34029057 -2.2225232 1.802735 -823.87547 0 272800 -823.87548 -823.87548 2.4569717 1.3098421 1.6459787 4.4150944 -823.87548 0 272900 -823.87548 -823.87548 -0.033321808 -0.50558026 0.20800155 0.19761329 -823.87548 0 273000 -823.87548 -823.87548 0.0091610972 -0.1100188 0.19319867 -0.055696574 -823.87548 0 273100 -823.87548 -823.87548 0.0060895321 0.0028233874 0.017801128 -0.0023559189 -823.87548 0 273200 -823.87548 -823.87548 0.0026172221 0.0037639881 -0.00034798467 0.004435663 -823.87548 0 273300 -823.87548 -823.87548 1.7083962e-05 -8.9876362e-07 2.2663499e-05 2.9487152e-05 -823.87548 0 273366 -823.87548 -823.87548 3.6709691e-07 9.6912822e-07 2.6451533e-06 -2.5129908e-06 -823.87548 0 Loop time of 2.36712 on 1 procs for 1041 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 = -823.860096641 -823.875475299 -823.875475299 Force two-norm initial, final = 4.67811 6.98301e-09 Force max component initial, final = 4.50225 3.11715e-09 Final line search alpha, max atom move = 1 3.11715e-09 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7594 | 1.7594 | 1.7594 | 0.0 | 74.33 Neigh | 0.32889 | 0.32889 | 0.32889 | 0.0 | 13.89 Comm | 0.10325 | 0.10325 | 0.10325 | 0.0 | 4.36 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.05 Other | | 0.1742 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 164 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 : 273366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273366 -823.68431 -823.68431 883.94553 -261.06759 56.639602 2856.2646 -823.68431 0 273400 -823.6923 -823.6923 -160.94424 -112.33735 -111.15428 -259.3411 -823.6923 0 273500 -823.69294 -823.69294 -21.739505 -1.6173345 -34.916434 -28.684747 -823.69294 0 273600 -823.69296 -823.69296 0.80743836 -1.4111365 3.4607351 0.37271649 -823.69296 0 273700 -823.69296 -823.69296 10.126878 7.752085 10.940304 11.688246 -823.69296 0 273800 -823.69296 -823.69296 -0.11960591 0.38276046 -0.86638315 0.12480497 -823.69296 0 273900 -823.69296 -823.69296 -0.084405925 -0.10693345 -0.063596607 -0.082687722 -823.69296 0 274000 -823.69296 -823.69296 -0.018745356 -0.021509144 -0.021054134 -0.013672791 -823.69296 0 274100 -823.69296 -823.69296 -0.00075688564 0.0030313169 -0.0038616671 -0.0014403067 -823.69296 0 274200 -823.69296 -823.69296 6.5753817e-06 0.00048366151 0.00065556097 -0.0011194963 -823.69296 0 274290 -823.69296 -823.69296 1.5421102e-07 -4.0492304e-06 -2.3506271e-06 6.8624906e-06 -823.69296 0 Loop time of 2.46026 on 1 procs for 924 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 = -823.684309044 -823.69295709 -823.69295709 Force two-norm initial, final = 3.49477 1.01306e-08 Force max component initial, final = 3.36602 8.08727e-09 Final line search alpha, max atom move = 1 8.08727e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9254 | 1.9254 | 1.9254 | 0.0 | 78.26 Neigh | 0.26216 | 0.26216 | 0.26216 | 0.0 | 10.66 Comm | 0.057162 | 0.057162 | 0.057162 | 0.0 | 2.32 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.04 Other | | 0.2144 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274290 -823.56704 -823.56704 589.63774 -187.22043 52.086215 1904.0474 -823.56704 0 274300 -823.57012 -823.57012 3.1509907 340.64393 48.268405 -379.45936 -823.57012 0 274400 -823.57092 -823.57092 -33.416943 13.570107 -13.755602 -100.06534 -823.57092 0 274500 -823.57093 -823.57093 0.8349958 7.4373937 -3.6906971 -1.2417091 -823.57093 0 274600 -823.57094 -823.57094 -3.1626955 5.5536508 -2.6020101 -12.439727 -823.57094 0 274700 -823.57094 -823.57094 -0.024654237 -0.045076945 -0.029050039 0.00016427385 -823.57094 0 274800 -823.57094 -823.57094 -0.0022473719 0.0078378326 -0.0069359759 -0.0076439722 -823.57094 0 274900 -823.57094 -823.57094 -5.7409061e-06 -6.5747268e-06 2.3326081e-05 -3.3974073e-05 -823.57094 0 275000 -823.57094 -823.57094 2.0338102e-07 2.7466081e-07 2.2110596e-07 1.143763e-07 -823.57094 0 275100 -823.57094 -823.57094 5.7317536e-08 7.5043671e-08 3.9374012e-08 5.7534923e-08 -823.57094 0 275102 -823.57094 -823.57094 -6.8987848e-08 -8.5504884e-08 -4.5716175e-08 -7.5742484e-08 -823.57094 0 Loop time of 1.88448 on 1 procs for 812 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 = -823.567042573 -823.570935496 -823.570935496 Force two-norm initial, final = 2.3309 1.48117e-10 Force max component initial, final = 2.24435 1.00803e-10 Final line search alpha, max atom move = 1 1.00803e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 75.99 Neigh | 0.15017 | 0.15017 | 0.15017 | 0.0 | 7.97 Comm | 0.074701 | 0.074701 | 0.074701 | 0.0 | 3.96 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.05 Other | | 0.2265 | | | 12.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275102 -823.50667 -823.50667 296.38798 -81.165689 10.975057 959.35458 -823.50667 0 275200 -823.5077 -823.5077 -12.37839 -51.931207 12.431865 2.3641713 -823.5077 0 275300 -823.5077 -823.5077 -1.6648133 -2.3569536 -1.3145791 -1.3229073 -823.5077 0 275400 -823.5077 -823.5077 0.16115077 1.2779612 0.24531256 -1.0398214 -823.5077 0 275500 -823.5077 -823.5077 -0.85258493 -1.3518121 -0.98152243 -0.22442026 -823.5077 0 275600 -823.5077 -823.5077 -0.0087807034 -0.10804354 0.12684961 -0.045148178 -823.5077 0 275700 -823.5077 -823.5077 0.023776014 0.11197368 0.015301645 -0.055947282 -823.5077 0 275800 -823.5077 -823.5077 0.054250974 0.086667918 0.068231553 0.0078534521 -823.5077 0 275900 -823.5077 -823.5077 1.276701e-07 3.6844192e-06 2.3219474e-06 -5.6233563e-06 -823.5077 0 276000 -823.5077 -823.5077 -1.8585634e-07 4.262191e-08 -1.5502404e-07 -4.4516688e-07 -823.5077 0 276077 -823.5077 -823.5077 1.8026808e-08 3.1138052e-08 1.9282513e-08 3.6598583e-09 -823.5077 0 Loop time of 2.07633 on 1 procs for 975 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 = -823.506668764 -823.507701865 -823.507701865 Force two-norm initial, final = 1.1739 5.30355e-11 Force max component initial, final = 1.13098 3.67116e-11 Final line search alpha, max atom move = 1 3.67116e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6189 | 1.6189 | 1.6189 | 0.0 | 77.97 Neigh | 0.16695 | 0.16695 | 0.16695 | 0.0 | 8.04 Comm | 0.10353 | 0.10353 | 0.10353 | 0.0 | 4.99 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.05 Other | | 0.1857 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 276077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276077 -823.50298 -823.50298 46.287362 25.820332 10.846906 102.19485 -823.50298 0 276100 -823.50298 -823.50298 -1.1853224 -3.563731 0.085453773 -0.077689908 -823.50298 0 276200 -823.50298 -823.50298 -2.5720877 -5.4458052 -0.52701795 -1.7434401 -823.50298 0 276300 -823.50298 -823.50298 -0.13531495 -0.12985899 0.055898782 -0.33198465 -823.50298 0 276400 -823.50298 -823.50298 -0.10834378 0.079106352 -0.13595016 -0.26818754 -823.50298 0 276500 -823.50298 -823.50298 -0.019951094 -0.021931186 -0.013708994 -0.024213101 -823.50298 0 276600 -823.50298 -823.50298 0.00013989665 0.00013078963 0.00016303173 0.0001258686 -823.50298 0 276700 -823.50298 -823.50298 -1.4466591e-08 3.1132602e-06 -1.582997e-06 -1.573663e-06 -823.50298 0 276800 -823.50298 -823.50298 -4.7289051e-07 -7.2512012e-07 -8.5364622e-07 1.6009482e-07 -823.50298 0 276820 -823.50298 -823.50298 -1.1082917e-06 -2.5814781e-06 -1.1430034e-06 3.9960655e-07 -823.50298 0 Loop time of 2.07391 on 1 procs for 743 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.502975155 -823.502983987 -823.502983987 Force two-norm initial, final = 0.12752 3.36935e-09 Force max component initial, final = 0.120487 3.04356e-09 Final line search alpha, max atom move = 1 3.04356e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7824 | 1.7824 | 1.7824 | 0.0 | 85.94 Neigh | 0.011944 | 0.011944 | 0.011944 | 0.0 | 0.58 Comm | 0.062241 | 0.062241 | 0.062241 | 0.0 | 3.00 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.04 Other | | 0.2164 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 276820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276820 -823.55547 -823.55547 -246.69523 66.532506 -9.8540664 -796.76414 -823.55547 0 276900 -823.55617 -823.55617 12.962667 51.92763 -19.188229 6.1485999 -823.55617 0 277000 -823.55618 -823.55618 2.3793164 2.7299466 1.7457433 2.6622595 -823.55618 0 277100 -823.55618 -823.55618 0.55201889 0.095794605 0.41215943 1.1481026 -823.55618 0 277200 -823.55618 -823.55618 -0.20854432 -0.11677417 -0.18221585 -0.32664294 -823.55618 0 277300 -823.55618 -823.55618 0.033512069 0.094384328 0.013773516 -0.0076216377 -823.55618 0 277400 -823.55618 -823.55618 0.00036429034 0.010692414 -0.0063233372 -0.0032762061 -823.55618 0 277500 -823.55618 -823.55618 0.00023946738 0.001631842 -0.0027473371 0.0018338973 -823.55618 0 277600 -823.55618 -823.55618 1.2749947e-07 -1.6990542e-07 2.5651424e-08 5.2675242e-07 -823.55618 0 277617 -823.55618 -823.55618 -5.9004205e-09 -5.3821938e-08 1.229809e-07 -8.6860223e-08 -823.55618 0 Loop time of 2.59046 on 1 procs for 797 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 = -823.555467638 -823.556184731 -823.556184731 Force two-norm initial, final = 0.973697 2.06667e-10 Force max component initial, final = 0.939387 1.44986e-10 Final line search alpha, max atom move = 1 1.44986e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9229 | 1.9229 | 1.9229 | 0.0 | 74.23 Neigh | 0.31095 | 0.31095 | 0.31095 | 0.0 | 12.00 Comm | 0.060385 | 0.060385 | 0.060385 | 0.0 | 2.33 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.03 Other | | 0.2953 | | | 11.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277617 -823.66464 -823.66464 -511.55196 160.76215 -45.74806 -1649.67 -823.66464 0 277700 -823.6677 -823.6677 -56.588244 -18.027055 -112.7932 -38.94448 -823.6677 0 277800 -823.66778 -823.66778 -1.7571364 -1.4421624 4.4046554 -8.2339022 -823.66778 0 277900 -823.66778 -823.66778 0.19697723 0.31877874 0.27872705 -0.0065741072 -823.66778 0 278000 -823.66778 -823.66778 0.013834656 0.075067062 -0.015870194 -0.017692902 -823.66778 0 278100 -823.66778 -823.66778 0.04788091 0.025494961 -0.0051201263 0.12326789 -823.66778 0 278125 -823.66778 -823.66778 -0.01808912 0.019505767 -0.0023418994 -0.071431227 -823.66778 0 Loop time of 1.5229 on 1 procs for 508 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 = -823.664644046 -823.667782944 -823.667782944 Force two-norm initial, final = 2.01916 8.78606e-05 Force max component initial, final = 1.94484 8.42119e-05 Final line search alpha, max atom move = 1 8.42119e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0575 | 1.0575 | 1.0575 | 0.0 | 69.44 Neigh | 0.28433 | 0.28433 | 0.28433 | 0.0 | 18.67 Comm | 0.052084 | 0.052084 | 0.052084 | 0.0 | 3.42 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.04 Other | | 0.1283 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59397 ave 59397 max 59397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59397 Ave neighs/atom = 512.043 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278125 -823.83231 -823.83231 -768.46537 214.62182 -40.399847 -2479.6181 -823.83231 0 278200 -823.83947 -823.83947 -10.734205 30.920379 22.378488 -85.501482 -823.83947 0 278300 -823.83956 -823.83956 -35.19334 -54.029375 -39.269558 -12.281088 -823.83956 0 278400 -823.83957 -823.83957 0.18882773 -0.5409413 0.46674114 0.64068335 -823.83957 0 278500 -823.83957 -823.83957 0.58955263 0.50908677 0.68447278 0.57509834 -823.83957 0 278600 -823.83957 -823.83957 -0.028053269 -0.032377729 -0.036710412 -0.015071664 -823.83957 0 278614 -823.83957 -823.83957 -0.0012320868 -0.010278659 -0.0081759611 0.01475836 -823.83957 0 Loop time of 1.64818 on 1 procs for 489 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 = -823.83230972 -823.839566983 -823.839566983 Force two-norm initial, final = 3.03217 3.54497e-05 Force max component initial, final = 2.92289 1.73966e-05 Final line search alpha, max atom move = 1 1.73966e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2343 | 1.2343 | 1.2343 | 0.0 | 74.89 Neigh | 0.2062 | 0.2062 | 0.2062 | 0.0 | 12.51 Comm | 0.058841 | 0.058841 | 0.058841 | 0.0 | 3.57 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.04 Other | | 0.1482 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278614 -824.06055 -824.06055 -1035.33 266.88643 -65.384666 -3307.4919 -824.06055 0 278700 -824.07329 -824.07329 15.007266 60.932891 142.12856 -158.03965 -824.07329 0 278800 -824.07369 -824.07369 3.5096356 -2.9137956 6.3048183 7.137884 -824.07369 0 278900 -824.0737 -824.0737 -0.28680926 -4.631983 4.2447828 -0.47322754 -824.0737 0 279000 -824.0737 -824.0737 2.1455199 3.9405363 -1.7410034 4.2370268 -824.0737 0 279100 -824.0737 -824.0737 0.060207362 0.090772531 0.065372095 0.024477461 -824.0737 0 279200 -824.0737 -824.0737 0.017640453 -0.18378886 0.019840793 0.21686943 -824.0737 0 279300 -824.0737 -824.0737 -0.14207514 -0.15103551 -0.090285905 -0.18490402 -824.0737 0 279400 -824.0737 -824.0737 0.00025350845 -0.0091070564 0.00042169404 0.0094458877 -824.0737 0 279500 -824.0737 -824.0737 3.8753634e-05 3.2285158e-05 2.7793741e-05 5.6182003e-05 -824.0737 0 279600 -824.0737 -824.0737 2.0155363e-09 -7.0855215e-11 -4.1219486e-09 1.0239413e-08 -824.0737 0 279610 -824.0737 -824.0737 2.9757879e-08 -3.0039843e-08 1.5614211e-07 -3.6828631e-08 -824.0737 0 Loop time of 2.41686 on 1 procs for 996 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 = -824.060549197 -824.073697271 -824.073697271 Force two-norm initial, final = 4.04281 1.93008e-10 Force max component initial, final = 3.89797 1.83972e-10 Final line search alpha, max atom move = 1 1.83972e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8099 | 1.8099 | 1.8099 | 0.0 | 74.88 Neigh | 0.24854 | 0.24854 | 0.24854 | 0.0 | 10.28 Comm | 0.10174 | 0.10174 | 0.10174 | 0.0 | 4.21 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.05 Other | | 0.2553 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279610 -824.35223 -824.35223 -1279.0714 313.26898 -64.171653 -4086.3116 -824.35223 0 279700 -824.37273 -824.37273 -26.45088 -33.122822 10.63447 -56.864289 -824.37273 0 279800 -824.37298 -824.37298 -1.9671627 -0.77936896 -3.3865236 -1.7355955 -824.37298 0 279900 -824.37298 -824.37298 14.09168 7.5259613 21.620805 13.128274 -824.37298 0 280000 -824.37298 -824.37298 -1.286315 0.24455636 -2.4631772 -1.6403241 -824.37298 0 280100 -824.37298 -824.37298 0.34451409 -1.6546252 3.4257352 -0.73756778 -824.37298 0 280200 -824.37298 -824.37298 0.95773692 1.0801582 0.70248737 1.0905652 -824.37298 0 280300 -824.37298 -824.37298 -0.0051516537 0.026726395 0.056704612 -0.098885968 -824.37298 0 280400 -824.37298 -824.37298 -0.012843334 -0.0139042 -0.0066791113 -0.017946689 -824.37298 0 280500 -824.37298 -824.37298 -5.5647979e-05 1.3872161e-05 -0.00014192115 -3.8894951e-05 -824.37298 0 280600 -824.37298 -824.37298 -2.9802733e-07 1.248554e-06 -2.4481853e-06 3.0554927e-07 -824.37298 0 280649 -824.37298 -824.37298 1.0169763e-07 4.4668625e-07 -6.7808838e-07 5.3649502e-07 -824.37298 0 Loop time of 1.92758 on 1 procs for 1039 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 = -824.352233034 -824.372983408 -824.372983408 Force two-norm initial, final = 4.99552 1.16311e-09 Force max component initial, final = 4.8145 7.98679e-10 Final line search alpha, max atom move = 1 7.98679e-10 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 75.97 Neigh | 0.22794 | 0.22794 | 0.22794 | 0.0 | 11.83 Comm | 0.068187 | 0.068187 | 0.068187 | 0.0 | 3.54 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.06 Other | | 0.1656 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280649 -824.71033 -824.71033 -1526.9845 327.63391 -50.525975 -4858.0616 -824.71033 0 280700 -824.73904 -824.73904 -80.072067 -15.961599 232.83903 -457.09363 -824.73904 0 280800 -824.74018 -824.74018 -20.014033 -18.679201 -15.385962 -25.976936 -824.74018 0 280900 -824.7402 -824.7402 0.66523174 2.0431528 1.3515883 -1.3990458 -824.7402 0 281000 -824.7402 -824.7402 0.25202884 0.20359424 0.17489937 0.37759289 -824.7402 0 281062 -824.7402 -824.7402 0.032245903 -0.013911067 0.15626381 -0.045615029 -824.7402 0 Loop time of 1.55719 on 1 procs for 413 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.710331521 -824.740202753 -824.740202753 Force two-norm initial, final = 5.93628 0.000277946 Force max component initial, final = 5.7218 0.00018398 Final line search alpha, max atom move = 1 0.00018398 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0162 | 1.0162 | 1.0162 | 0.0 | 65.26 Neigh | 0.31295 | 0.31295 | 0.31295 | 0.0 | 20.10 Comm | 0.077975 | 0.077975 | 0.077975 | 0.0 | 5.01 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.03 Other | | 0.1494 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281062 -825.13607 -825.13607 -1806.4144 293.00876 -90.430422 -5621.8216 -825.13607 0 281100 -825.17313 -825.17313 -211.8789 -481.75258 -105.6953 -48.188828 -825.17313 0 281200 -825.17668 -825.17668 1.2708727 -11.762911 -7.6316902 23.207219 -825.17668 0 281300 -825.17672 -825.17672 3.1990594 1.8973752 4.466169 3.2336341 -825.17672 0 281400 -825.17673 -825.17673 -8.8386022 -6.8260711 -8.0325165 -11.657219 -825.17673 0 281500 -825.17673 -825.17673 -1.0000415 -1.4185239 -2.2908434 0.70924275 -825.17673 0 281600 -825.17673 -825.17673 0.33564815 0.29932061 0.84347657 -0.13585272 -825.17673 0 281700 -825.17673 -825.17673 0.99321875 0.15059427 1.009563 1.819499 -825.17673 0 281800 -825.17673 -825.17673 0.22131455 0.82667425 0.3025167 -0.46524729 -825.17673 0 281900 -825.17673 -825.17673 0.0091008522 -0.044369767 -0.046853863 0.11852619 -825.17673 0 282000 -825.17673 -825.17673 0.069262774 0.033409829 0.033970979 0.14040751 -825.17673 0 282100 -825.17673 -825.17673 0.14288676 0.13862592 0.24339982 0.046634533 -825.17673 0 282200 -825.17673 -825.17673 4.7106602e-05 0.00069524513 -0.00021954762 -0.0003343777 -825.17673 0 282300 -825.17673 -825.17673 1.480391e-06 3.2536895e-06 6.1133618e-06 -4.9258782e-06 -825.17673 0 282400 -825.17673 -825.17673 -9.2302361e-08 -3.0295346e-07 2.3575579e-07 -2.0970941e-07 -825.17673 0 282438 -825.17673 -825.17673 3.6935488e-08 4.0562716e-08 3.9762283e-08 3.0481466e-08 -825.17673 0 Loop time of 3.25185 on 1 procs for 1376 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 = -825.136071706 -825.176728794 -825.176728794 Force two-norm initial, final = 6.86348 9.9774e-11 Force max component initial, final = 6.61868 4.77297e-11 Final line search alpha, max atom move = 1 4.77297e-11 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3131 | 2.3131 | 2.3131 | 0.0 | 71.13 Neigh | 0.47934 | 0.47934 | 0.47934 | 0.0 | 14.74 Comm | 0.13303 | 0.13303 | 0.13303 | 0.0 | 4.09 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.01 Modify | 0.001529 | 0.001529 | 0.001529 | 0.0 | 0.05 Other | | 0.3245 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 202 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282438 -825.62933 -825.62933 -2063.5678 222.3507 -80.703561 -6332.3505 -825.62933 0 282500 -825.67939 -825.67939 -70.060794 39.454309 -6.9828607 -242.65383 -825.67939 0 282600 -825.68137 -825.68137 75.708855 76.12689 113.91858 37.081091 -825.68137 0 282700 -825.68145 -825.68145 3.5578044 0.097207084 -2.8428154 13.419021 -825.68145 0 282800 -825.68146 -825.68146 -2.6418574 -2.5860647 -3.5831035 -1.756404 -825.68146 0 282900 -825.68146 -825.68146 -0.61993524 -0.447447 -0.45760078 -0.95475794 -825.68146 0 283000 -825.68146 -825.68146 0.038805093 0.050070837 0.010653099 0.055691343 -825.68146 0 283100 -825.68146 -825.68146 0.0053292315 0.087256166 -0.031343432 -0.039925039 -825.68146 0 283200 -825.68146 -825.68146 0.00010048984 -7.9633982e-05 0.00023469998 0.00014640352 -825.68146 0 283300 -825.68146 -825.68146 5.0538123e-07 2.7038565e-07 6.2037541e-07 6.2538262e-07 -825.68146 0 283351 -825.68146 -825.68146 4.2861225e-07 4.4323157e-07 1.9637654e-07 6.4622865e-07 -825.68146 0 Loop time of 2.01244 on 1 procs for 913 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 = -825.629332968 -825.681455294 -825.681455294 Force two-norm initial, final = 7.72342 9.51741e-10 Force max component initial, final = 7.45168 7.60475e-10 Final line search alpha, max atom move = 1 7.60475e-10 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4974 | 1.4974 | 1.4974 | 0.0 | 74.41 Neigh | 0.26421 | 0.26421 | 0.26421 | 0.0 | 13.13 Comm | 0.073169 | 0.073169 | 0.073169 | 0.0 | 3.64 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.05 Other | | 0.1764 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59506 Ave neighs/atom = 512.983 Neighbor list builds = 194 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283351 -826.18459 -826.18459 -2238.7679 139.39856 -66.551845 -6789.1505 -826.18459 0 283400 -826.24476 -826.24476 32.749618 70.132461 -38.291541 66.407934 -826.24476 0 283500 -826.24675 -826.24675 -2.2282831 -20.059758 -5.9407124 19.315621 -826.24675 0 283600 -826.24688 -826.24688 3.2519401 1.1566586 4.6087714 3.9903902 -826.24688 0 283700 -826.24688 -826.24688 0.67545611 1.2204882 -0.9148038 1.7206839 -826.24688 0 283800 -826.24688 -826.24688 0.13501233 0.1430099 0.0392697 0.22275738 -826.24688 0 283900 -826.24688 -826.24688 0.0014576659 0.0019076467 0.0036445814 -0.0011792305 -826.24688 0 284000 -826.24688 -826.24688 -1.7206358e-07 4.2243677e-06 8.8418372e-06 -1.3582396e-05 -826.24688 0 284015 -826.24688 -826.24688 -2.59109e-06 3.8955863e-07 1.7231351e-06 -9.8859638e-06 -826.24688 0 Loop time of 2.16873 on 1 procs for 664 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 = -826.184589977 -826.246884211 -826.246884211 Force two-norm initial, final = 8.28544 1.27859e-08 Force max component initial, final = 7.98499 1.16277e-08 Final line search alpha, max atom move = 1 1.16277e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6376 | 1.6376 | 1.6376 | 0.0 | 75.51 Neigh | 0.2497 | 0.2497 | 0.2497 | 0.0 | 11.51 Comm | 0.073371 | 0.073371 | 0.073371 | 0.0 | 3.38 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.04 Other | | 0.2071 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 157 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284015 -826.78495 -826.78495 -2345.7995 -23.128828 32.453561 -7046.7233 -826.78495 0 284100 -826.8518 -826.8518 -55.839373 -104.33618 -27.678759 -35.503177 -826.8518 0 284200 -826.85325 -826.85325 -2.974262 11.011664 -14.20298 -5.73147 -826.85325 0 284300 -826.85326 -826.85326 7.1363716 -3.6737101 13.417749 11.665075 -826.85326 0 284400 -826.85327 -826.85327 -1.3596277 -1.7604336 -1.6799916 -0.638458 -826.85327 0 284500 -826.85327 -826.85327 -0.325085 -0.67203216 0.081814538 -0.38503737 -826.85327 0 284600 -826.85327 -826.85327 -0.084917048 -0.18565806 -0.057510977 -0.011582103 -826.85327 0 284700 -826.85327 -826.85327 -0.033788734 -0.077526869 -0.0060426906 -0.017796644 -826.85327 0 284800 -826.85327 -826.85327 -3.0637835e-06 0.00016866213 -5.4086231e-05 -0.00012376725 -826.85327 0 284900 -826.85327 -826.85327 1.1742887e-07 2.3799467e-07 3.8992871e-08 7.5299057e-08 -826.85327 0 284916 -826.85327 -826.85327 2.042177e-08 -4.9461229e-08 3.2731665e-08 7.7994876e-08 -826.85327 0 Loop time of 2.20432 on 1 procs for 901 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 = -826.78494841 -826.853269083 -826.853269083 Force two-norm initial, final = 8.6028 1.40667e-10 Force max component initial, final = 8.28326 9.16872e-11 Final line search alpha, max atom move = 1 9.16872e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6097 | 1.6097 | 1.6097 | 0.0 | 73.02 Neigh | 0.23903 | 0.23903 | 0.23903 | 0.0 | 10.84 Comm | 0.14884 | 0.14884 | 0.14884 | 0.0 | 6.75 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.05 Other | | 0.2055 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 214 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284916 -827.39645 -827.39645 -2356.5595 -281.19917 128.07495 -6916.5542 -827.39645 0 285000 -827.46263 -827.46263 -40.176549 -58.986521 -32.420145 -29.122982 -827.46263 0 285100 -827.46342 -827.46342 1.1014182 -7.1050028 19.143372 -8.7341151 -827.46342 0 285200 -827.46344 -827.46344 -16.454198 -45.973182 -16.913534 13.524124 -827.46344 0 285300 -827.46344 -827.46344 0.78474682 1.4165069 1.2067085 -0.26897489 -827.46344 0 285400 -827.46344 -827.46344 0.51138247 0.48386675 0.83670274 0.21357792 -827.46344 0 285500 -827.46344 -827.46344 -0.05618804 -0.30440039 0.11524124 0.020595027 -827.46344 0 285600 -827.46344 -827.46344 -0.01391001 -0.2702204 0.12543009 0.10306029 -827.46344 0 285700 -827.46344 -827.46344 0.023654466 0.0032865045 0.020740443 0.046936451 -827.46344 0 285800 -827.46344 -827.46344 0.014789831 0.004894646 0.029914134 0.0095607125 -827.46344 0 285900 -827.46344 -827.46344 0.0066066486 -0.0097344091 -0.0049676759 0.034522031 -827.46344 0 286000 -827.46344 -827.46344 0.00078466856 -0.015326859 -0.010139499 0.027820364 -827.46344 0 286100 -827.46344 -827.46344 3.1448039e-07 2.1220788e-06 -1.2219656e-06 4.3327963e-08 -827.46344 0 286194 -827.46344 -827.46344 3.212956e-07 5.0439543e-07 4.02319e-07 5.7172359e-08 -827.46344 0 Loop time of 2.51054 on 1 procs for 1278 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 = -827.396450606 -827.463440833 -827.463440833 Force two-norm initial, final = 8.45636 7.68799e-10 Force max component initial, final = 8.12565 5.92176e-10 Final line search alpha, max atom move = 1 5.92176e-10 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9235 | 1.9235 | 1.9235 | 0.0 | 76.62 Neigh | 0.26926 | 0.26926 | 0.26926 | 0.0 | 10.73 Comm | 0.082157 | 0.082157 | 0.082157 | 0.0 | 3.27 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.06 Other | | 0.2339 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 213 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286194 -827.96441 -827.96441 -2190.1169 -607.49432 293.6445 -6256.5008 -827.96441 0 286200 -828.00103 -828.00103 238.12344 145.34998 128.80932 440.21102 -828.00103 0 286300 -828.01851 -828.01851 -43.03706 -27.202645 10.519995 -112.42853 -828.01851 0 286400 -828.01871 -828.01871 25.283427 59.49432 7.6829262 8.6730337 -828.01871 0 286500 -828.01873 -828.01873 1.6762244 1.9006209 1.5566106 1.5714418 -828.01873 0 286600 -828.01873 -828.01873 -0.26287635 0.045365788 -0.44519648 -0.38879836 -828.01873 0 286700 -828.01874 -828.01874 -0.96645007 -1.7873883 -0.29729037 -0.81467152 -828.01874 0 286800 -828.01874 -828.01874 -0.054208606 0.0011243163 -0.15769809 -0.0060520485 -828.01874 0 286900 -828.01874 -828.01874 0.075343895 0.081148334 0.072596777 0.072286573 -828.01874 0 287000 -828.01874 -828.01874 -0.00051049016 -0.00024004946 0.0004025294 -0.0016939504 -828.01874 0 287100 -828.01874 -828.01874 -7.0961929e-08 -8.0372313e-07 5.38467e-07 5.2370341e-08 -828.01874 0 287200 -828.01874 -828.01874 -2.0020485e-08 -2.518383e-08 5.7002882e-08 -9.1880507e-08 -828.01874 0 287231 -828.01874 -828.01874 -1.3958302e-08 -1.8846777e-08 -1.0790586e-08 -1.2237543e-08 -828.01874 0 Loop time of 3.55475 on 1 procs for 1037 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 = -827.964410075 -828.018735216 -828.018735216 Force two-norm initial, final = 7.683 3.34116e-11 Force max component initial, final = 7.34619 2.21169e-11 Final line search alpha, max atom move = 1 2.21169e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6197 | 2.6197 | 2.6197 | 0.0 | 73.70 Neigh | 0.53967 | 0.53967 | 0.53967 | 0.0 | 15.18 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 3.76 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0011015 | 0.0011015 | 0.0011015 | 0.0 | 0.03 Other | | 0.2605 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 210 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287231 -828.41155 -828.41155 -1674.7618 -883.22504 580.00672 -4721.067 -828.41155 0 287300 -828.44167 -828.44167 345.19672 254.86347 291.28497 489.44172 -828.44167 0 287400 -828.44267 -828.44267 1.9394005 4.5175009 -15.307373 16.608073 -828.44267 0 287500 -828.44268 -828.44268 -3.771538 2.5790517 -11.098811 -2.7948549 -828.44268 0 287600 -828.44268 -828.44268 1.8335249 2.2818888 2.0394563 1.1792297 -828.44268 0 287700 -828.44268 -828.44268 0.0043892335 0.026502733 0.068563489 -0.081898522 -828.44268 0 287800 -828.44268 -828.44268 -0.058398138 -0.12119149 -0.06039632 0.0063934001 -828.44268 0 287900 -828.44268 -828.44268 0.016509369 0.012739807 0.030105604 0.0066826959 -828.44268 0 288000 -828.44268 -828.44268 0.049720664 0.0478973 0.05921688 0.042047812 -828.44268 0 288100 -828.44268 -828.44268 0.00011646039 0.00025090475 -0.00020439143 0.00030286784 -828.44268 0 288154 -828.44268 -828.44268 1.3422575e-06 2.4038246e-06 3.3968773e-06 -1.7739295e-06 -828.44268 0 Loop time of 3.16618 on 1 procs for 923 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.411550851 -828.442677439 -828.442677439 Force two-norm initial, final = 5.90618 8.274e-09 Force max component initial, final = 5.54068 3.98494e-09 Final line search alpha, max atom move = 1 3.98494e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4887 | 2.4887 | 2.4887 | 0.0 | 78.60 Neigh | 0.32934 | 0.32934 | 0.32934 | 0.0 | 10.40 Comm | 0.10381 | 0.10381 | 0.10381 | 0.0 | 3.28 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.03 Other | | 0.2431 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 166 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288154 -828.65898 -828.65898 -944.0754 -1197.7483 919.7096 -2554.1875 -828.65898 0 288200 -828.66742 -828.66742 112.84586 82.851992 80.004092 175.68149 -828.66742 0 288300 -828.66787 -828.66787 -3.5536686 -3.1781223 -4.747791 -2.7350925 -828.66787 0 288400 -828.66788 -828.66788 0.20881523 -2.4293094 -1.9398473 4.9956024 -828.66788 0 288500 -828.66788 -828.66788 -0.2942041 -2.717699 -0.054058443 1.8891452 -828.66788 0 288600 -828.66788 -828.66788 0.01555375 0.033834812 -0.024206306 0.037032745 -828.66788 0 288700 -828.66788 -828.66788 7.487256e-05 0.00018537704 -0.00050381635 0.00054305699 -828.66788 0 288800 -828.66788 -828.66788 6.5953027e-06 7.4518755e-06 1.2985236e-05 -6.5120313e-07 -828.66788 0 288861 -828.66788 -828.66788 -5.1695283e-08 -1.4698837e-06 1.1980702e-06 1.1672768e-07 -828.66788 0 Loop time of 2.13261 on 1 procs for 707 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 = -828.658978967 -828.667884781 -828.667884781 Force two-norm initial, final = 3.59139 5.50196e-09 Force max component initial, final = 2.99658 1.72432e-09 Final line search alpha, max atom move = 1 1.72432e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6073 | 1.6073 | 1.6073 | 0.0 | 75.37 Neigh | 0.24172 | 0.24172 | 0.24172 | 0.0 | 11.33 Comm | 0.076873 | 0.076873 | 0.076873 | 0.0 | 3.60 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.04 Other | | 0.2057 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 139 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 : 288861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288861 -828.67255 -828.67255 -39.63879 -1352.2036 1241.4153 -8.1280823 -828.67255 0 288900 -828.67282 -828.67282 -0.14562372 -0.25552489 -0.088921042 -0.092425222 -828.67282 0 289000 -828.67282 -828.67282 -0.0023392162 -0.0037415616 -0.0018273252 -0.0014487619 -828.67282 0 289100 -828.67282 -828.67282 -0.00038870317 -0.00029592588 -0.00041079637 -0.00045938726 -828.67282 0 289161 -828.67282 -828.67282 1.9155826e-05 2.3198311e-05 1.7059178e-05 1.7209989e-05 -828.67282 0 Loop time of 0.469962 on 1 procs for 300 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 = -828.672552024 -828.672821753 -828.672821753 Force two-norm initial, final = 2.1532 5.84506e-08 Force max component initial, final = 1.58612 2.7216e-08 Final line search alpha, max atom move = 1 2.7216e-08 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40448 | 0.40448 | 0.40448 | 0.0 | 86.07 Neigh | 0.0026467 | 0.0026467 | 0.0026467 | 0.0 | 0.56 Comm | 0.015647 | 0.015647 | 0.015647 | 0.0 | 3.33 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.07 Other | | 0.0468 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 289161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289161 -828.48656 -828.48656 744.98458 -1349.8909 1405.3283 2179.5164 -828.48656 0 289200 -828.4926 -828.4926 -79.096927 -294.51832 -17.329161 74.556695 -828.4926 0 289300 -828.49299 -828.49299 -15.697664 -14.122154 -1.6582964 -31.312541 -828.49299 0 289400 -828.493 -828.493 0.7929525 0.78012579 1.1591728 0.43955888 -828.493 0 289500 -828.493 -828.493 -0.088061542 -0.045495747 -0.12546194 -0.093226936 -828.493 0 289600 -828.493 -828.493 -0.00034258394 0.006106344 -0.0043390229 -0.002795073 -828.493 0 289700 -828.493 -828.493 -0.0051110232 0.00022301109 -0.012305612 -0.0032504684 -828.493 0 289800 -828.493 -828.493 -7.1050665e-06 -9.646445e-05 -2.5132063e-06 7.7662456e-05 -828.493 0 289900 -828.493 -828.493 -1.1358896e-07 -1.1106348e-07 7.3443169e-08 -3.0314656e-07 -828.493 0 290000 -828.493 -828.493 -1.2460809e-07 -3.0254292e-07 2.2956576e-07 -3.008471e-07 -828.493 0 290068 -828.493 -828.493 -1.0024006e-09 -7.0091292e-09 -2.1872287e-08 2.5874214e-08 -828.493 0 Loop time of 1.71989 on 1 procs for 907 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 = -828.486562975 -828.492998884 -828.492998884 Force two-norm initial, final = 3.51702 4.16485e-11 Force max component initial, final = 2.55652 3.03484e-11 Final line search alpha, max atom move = 1 3.03484e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3495 | 1.3495 | 1.3495 | 0.0 | 78.46 Neigh | 0.1239 | 0.1239 | 0.1239 | 0.0 | 7.20 Comm | 0.056413 | 0.056413 | 0.056413 | 0.0 | 3.28 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.05 Other | | 0.1889 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 120 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 : 290068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290068 -828.18498 -828.18498 1327.6762 272.89141 27.052643 3683.0845 -828.18498 0 290100 -828.19972 -828.19972 207.03495 397.70043 -95.95617 319.36058 -828.19972 0 290200 -828.2009 -828.2009 -25.435296 7.9042451 -56.880714 -27.329419 -828.2009 0 290300 -828.20093 -828.20093 -2.4912178 -1.3642118 2.2534925 -8.362934 -828.20093 0 290400 -828.20093 -828.20093 -2.92048 2.831735 -8.2656905 -3.3274846 -828.20093 0 290500 -828.20093 -828.20093 -0.00091631461 -0.0013425016 0.002192396 -0.0035988383 -828.20093 0 290600 -828.20093 -828.20093 0.00017345199 0.0019774382 -0.0014217166 -3.5365702e-05 -828.20093 0 290700 -828.20093 -828.20093 3.0951357e-07 -7.5774402e-07 6.5883261e-06 -4.9020414e-06 -828.20093 0 290800 -828.20093 -828.20093 6.9777977e-08 6.3915908e-08 7.9985496e-08 6.5432526e-08 -828.20093 0 290819 -828.20093 -828.20093 3.1477127e-08 -1.81355e-08 3.9860203e-08 7.2706679e-08 -828.20093 0 Loop time of 1.58042 on 1 procs for 751 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 = -828.18497684 -828.20093165 -828.20093165 Force two-norm initial, final = 4.5139 1.1997e-10 Force max component initial, final = 4.32076 8.52901e-11 Final line search alpha, max atom move = 1 8.52901e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1496 | 1.1496 | 1.1496 | 0.0 | 72.74 Neigh | 0.21203 | 0.21203 | 0.21203 | 0.0 | 13.42 Comm | 0.061751 | 0.061751 | 0.061751 | 0.0 | 3.91 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.06 Other | | 0.1558 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 166 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290819 -827.8443 -827.8443 1501.0586 -1117.0368 1283.1732 4337.0395 -827.8443 0 290900 -827.86609 -827.86609 -62.649553 -148.06776 -4.9947309 -34.88617 -827.86609 0 291000 -827.86641 -827.86641 6.8148772 4.8652212 3.2172383 12.362172 -827.86641 0 291100 -827.86642 -827.86642 -1.8349625 -2.8981744 -2.294067 -0.31264608 -827.86642 0 291200 -827.86642 -827.86642 0.067579838 -0.077651248 0.085079823 0.19531094 -827.86642 0 291300 -827.86642 -827.86642 -0.47320664 -0.049743439 0.21814574 -1.5880222 -827.86642 0 291400 -827.86642 -827.86642 0.13591249 -0.018404413 0.2594465 0.16669539 -827.86642 0 291423 -827.86642 -827.86642 -0.051259902 0.073781459 -0.031151138 -0.19641003 -827.86642 0 Loop time of 1.38221 on 1 procs for 604 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 = -827.844299837 -827.866416756 -827.866416756 Force two-norm initial, final = 5.66672 0.000253301 Force max component initial, final = 5.08917 0.000230456 Final line search alpha, max atom move = 1 0.000230456 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93783 | 0.93783 | 0.93783 | 0.0 | 67.85 Neigh | 0.24963 | 0.24963 | 0.24963 | 0.0 | 18.06 Comm | 0.05383 | 0.05383 | 0.05383 | 0.0 | 3.89 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.1399 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291423 -827.47775 -827.47775 1637.5577 -1002.7248 1194.3612 4721.0367 -827.47775 0 291500 -827.50322 -827.50322 22.445194 -4.8781751 27.530259 44.683498 -827.50322 0 291600 -827.5036 -827.5036 18.130542 33.92315 32.720274 -12.251798 -827.5036 0 291700 -827.50365 -827.50365 -1.6162679 -3.8757578 -2.1551712 1.1821252 -827.50365 0 291800 -827.50365 -827.50365 -1.3030864 -6.8036615 0.022177839 2.8722246 -827.50365 0 291900 -827.50365 -827.50365 2.7286725 2.9267817 3.0196574 2.2395783 -827.50365 0 292000 -827.50365 -827.50365 -0.04684989 1.5477639 -4.572605 2.8842915 -827.50365 0 292100 -827.50365 -827.50365 0.12777324 -0.10936154 0.1829904 0.30969087 -827.50365 0 292200 -827.50365 -827.50365 0.016855333 0.027380461 -0.011266769 0.034452307 -827.50365 0 292300 -827.50365 -827.50365 0.00078007895 0.0063018993 -0.00096653953 -0.0029951229 -827.50365 0 292400 -827.50365 -827.50365 0.00024198269 0.00034413343 0.00022069188 0.00016112277 -827.50365 0 292500 -827.50365 -827.50365 7.7032539e-06 5.5489714e-06 9.4964615e-06 8.0643287e-06 -827.50365 0 292600 -827.50365 -827.50365 -1.4241539e-07 -3.9405479e-08 -2.9591509e-07 -9.1925592e-08 -827.50365 0 292603 -827.50365 -827.50365 5.6290853e-08 3.4119421e-08 6.5248926e-08 6.9504213e-08 -827.50365 0 Loop time of 2.57706 on 1 procs for 1180 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.477754823 -827.503648575 -827.503648575 Force two-norm initial, final = 6.05912 1.54646e-10 Force max component initial, final = 5.54131 8.15758e-11 Final line search alpha, max atom move = 1 8.15758e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8935 | 1.8935 | 1.8935 | 0.0 | 73.47 Neigh | 0.30903 | 0.30903 | 0.30903 | 0.0 | 11.99 Comm | 0.1149 | 0.1149 | 0.1149 | 0.0 | 4.46 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.01 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.06 Other | | 0.2579 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 235 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292603 -827.13394 -827.13394 1581.8436 -874.84087 1037.1037 4583.2679 -827.13394 0 292700 -827.15752 -827.15752 -38.345606 15.126728 -22.215604 -107.94794 -827.15752 0 292800 -827.15774 -827.15774 -0.74060686 10.11387 -3.1095187 -9.2261716 -827.15774 0 292900 -827.15774 -827.15774 1.5394462 0.91916705 1.0314291 2.6677425 -827.15774 0 293000 -827.15774 -827.15774 -0.69521295 -2.1141815 -0.0053559377 0.033898576 -827.15774 0 293100 -827.15774 -827.15774 -0.013729311 -0.148737 0.12878831 -0.021239242 -827.15774 0 293200 -827.15774 -827.15774 0.018881213 -0.038787353 0.033015622 0.062415369 -827.15774 0 293300 -827.15774 -827.15774 0.044608133 -0.011586126 0.1005216 0.044888928 -827.15774 0 293400 -827.15774 -827.15774 0.0013103668 0.0026831821 -0.0079170878 0.0091650061 -827.15774 0 293500 -827.15774 -827.15774 -0.013822459 -0.0072972088 -0.014238453 -0.019931714 -827.15774 0 293600 -827.15774 -827.15774 -0.0024076478 -0.00046326326 -0.00013341301 -0.006626267 -827.15774 0 293700 -827.15774 -827.15774 0.0030814341 0.0031770124 0.002923961 0.0031433287 -827.15774 0 293800 -827.15774 -827.15774 -3.750905e-07 1.4935401e-06 -1.1807986e-06 -1.438013e-06 -827.15774 0 293824 -827.15774 -827.15774 -1.7607552e-06 -4.1262899e-06 -2.0492648e-07 -9.5104919e-07 -827.15774 0 Loop time of 2.49312 on 1 procs for 1221 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 = -827.133941976 -827.157738723 -827.157738723 Force two-norm initial, final = 5.82447 4.98481e-09 Force max component initial, final = 5.38129 4.84674e-09 Final line search alpha, max atom move = 1 4.84674e-09 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8916 | 1.8916 | 1.8916 | 0.0 | 75.87 Neigh | 0.20207 | 0.20207 | 0.20207 | 0.0 | 8.11 Comm | 0.11884 | 0.11884 | 0.11884 | 0.0 | 4.77 Output | 0.010627 | 0.010627 | 0.010627 | 0.0 | 0.43 Modify | 0.0015397 | 0.0015397 | 0.0015397 | 0.0 | 0.06 Other | | 0.2684 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 293824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293824 -826.83702 -826.83702 1375.8018 -719.82775 840.05514 4007.1781 -826.83702 0 293900 -826.85491 -826.85491 -34.771902 -48.358376 -46.356016 -9.6013137 -826.85491 0 294000 -826.85529 -826.85529 -7.2355204 -7.787027 -10.340152 -3.5793817 -826.85529 0 294100 -826.85529 -826.85529 -1.0227432 -0.40385461 -1.5828474 -1.0815276 -826.85529 0 294200 -826.85529 -826.85529 -0.10620643 -0.28835169 -0.022755245 -0.0075123357 -826.85529 0 294300 -826.85529 -826.85529 -0.37387945 -0.47753529 -0.39651003 -0.24759304 -826.85529 0 294400 -826.85529 -826.85529 0.00071540424 -0.00058575227 -1.0702736e-05 0.0027426677 -826.85529 0 294500 -826.85529 -826.85529 0.0002634876 0.00050038968 1.7396449e-05 0.00027267667 -826.85529 0 294600 -826.85529 -826.85529 1.092526e-08 1.0930949e-08 2.8982315e-08 -7.1374837e-09 -826.85529 0 294659 -826.85529 -826.85529 5.8756922e-10 2.2196796e-09 -3.533009e-10 -1.0367103e-10 -826.85529 0 Loop time of 1.72094 on 1 procs for 835 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 = -826.837024499 -826.855292617 -826.855292617 Force two-norm initial, final = 5.06777 1.08583e-11 Force max component initial, final = 4.70633 2.88407e-12 Final line search alpha, max atom move = 1 2.88407e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2906 | 1.2906 | 1.2906 | 0.0 | 75.00 Neigh | 0.191 | 0.191 | 0.191 | 0.0 | 11.10 Comm | 0.065895 | 0.065895 | 0.065895 | 0.0 | 3.83 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010612 | 0.0010612 | 0.0010612 | 0.0 | 0.06 Other | | 0.1721 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 151 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294659 -826.59899 -826.59899 1131.0073 -538.57529 662.74818 3268.849 -826.59899 0 294700 -826.61045 -826.61045 16.914998 28.110299 -10.854404 33.489098 -826.61045 0 294800 -826.61106 -826.61106 -10.170264 -5.6002542 10.511102 -35.42164 -826.61106 0 294900 -826.61107 -826.61107 -2.1948428 0.070792835 -11.444089 4.7887677 -826.61107 0 295000 -826.61107 -826.61107 1.4086233 0.19932652 2.58321 1.4433335 -826.61107 0 295100 -826.61107 -826.61107 0.20775835 -0.3238088 -0.20209689 1.1491807 -826.61107 0 295200 -826.61107 -826.61107 0.021697032 0.019977835 0.032250446 0.012862816 -826.61107 0 295300 -826.61107 -826.61107 -0.015298515 -0.01617244 0.0036347899 -0.033357896 -826.61107 0 295341 -826.61107 -826.61107 -0.0095505655 -0.012222803 0.00093379248 -0.017362686 -826.61107 0 Loop time of 1.76908 on 1 procs for 682 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 = -826.598986799 -826.611070279 -826.611070279 Force two-norm initial, final = 4.11666 3.03057e-05 Force max component initial, final = 3.84023 2.03972e-05 Final line search alpha, max atom move = 1 2.03972e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2014 | 1.2014 | 1.2014 | 0.0 | 67.91 Neigh | 0.26466 | 0.26466 | 0.26466 | 0.0 | 14.96 Comm | 0.12345 | 0.12345 | 0.12345 | 0.0 | 6.98 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.05 Other | | 0.1786 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 149 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295341 -826.42583 -826.42583 833.40415 -394.02157 488.7671 2405.4669 -826.42583 0 295400 -826.43221 -826.43221 17.139791 -44.920775 58.881145 37.459002 -826.43221 0 295500 -826.43236 -826.43236 -3.4993434 -1.6246022 -11.982636 3.1092076 -826.43236 0 295600 -826.43237 -826.43237 -6.7106718 -0.47638094 -7.0180006 -12.637634 -826.43237 0 295700 -826.43237 -826.43237 -0.031232986 -0.026698377 -0.020599731 -0.046400849 -826.43237 0 295800 -826.43237 -826.43237 -0.08152289 -0.012687882 -0.096672367 -0.13520842 -826.43237 0 295900 -826.43237 -826.43237 -0.11965951 -0.036040678 -0.28907742 -0.033860441 -826.43237 0 296000 -826.43237 -826.43237 -0.005443389 -0.0034871649 -0.025267569 0.012424567 -826.43237 0 296076 -826.43237 -826.43237 -0.0085611328 -0.00045150955 -0.0099466171 -0.015285272 -826.43237 0 Loop time of 1.31762 on 1 procs for 735 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 = -826.425826319 -826.432367971 -826.432367971 Force two-norm initial, final = 3.02735 2.48908e-05 Force max component initial, final = 2.82658 1.7961e-05 Final line search alpha, max atom move = 1 1.7961e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98239 | 0.98239 | 0.98239 | 0.0 | 74.56 Neigh | 0.16052 | 0.16052 | 0.16052 | 0.0 | 12.18 Comm | 0.046412 | 0.046412 | 0.046412 | 0.0 | 3.52 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.1274 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 129 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 : 296076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296076 -826.32004 -826.32004 499.44763 -239.11558 276.47804 1460.9804 -826.32004 0 296100 -826.32226 -826.32226 -109.94768 -17.16953 -100.30919 -212.36432 -826.32226 0 296200 -826.32251 -826.32251 -0.78755589 -14.095733 13.230689 -1.4976246 -826.32251 0 296300 -826.32251 -826.32251 0.45833752 0.56379339 0.50725732 0.30396185 -826.32251 0 296400 -826.32251 -826.32251 -0.173336 -0.026537141 -0.52460524 0.031134385 -826.32251 0 296500 -826.32251 -826.32251 -0.067763431 -0.075822238 -0.075268594 -0.05219946 -826.32251 0 296600 -826.32251 -826.32251 -0.00086959222 0.0014802359 -0.0024650237 -0.0016239888 -826.32251 0 296700 -826.32251 -826.32251 -1.9487625e-05 3.1563636e-05 7.4723949e-05 -0.00016475046 -826.32251 0 296760 -826.32251 -826.32251 -1.7673764e-05 -1.4307104e-05 -1.7047022e-05 -2.1667166e-05 -826.32251 0 Loop time of 1.13313 on 1 procs for 684 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 = -826.320038827 -826.322512487 -826.322512487 Force two-norm initial, final = 1.83511 3.85178e-08 Force max component initial, final = 1.71705 2.54646e-08 Final line search alpha, max atom move = 1 2.54646e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87935 | 0.87935 | 0.87935 | 0.0 | 77.60 Neigh | 0.10052 | 0.10052 | 0.10052 | 0.0 | 8.87 Comm | 0.043472 | 0.043472 | 0.043472 | 0.0 | 3.84 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.06 Other | | 0.1089 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 93 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 : 296760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296760 -826.2823 -826.2823 175.90102 -103.81367 100.33015 531.18657 -826.2823 0 296800 -826.28261 -826.28261 -0.23518143 -3.1398951 -1.8246646 4.2590155 -826.28261 0 296900 -826.28263 -826.28263 0.10238045 0.12907464 -0.0070910768 0.18515778 -826.28263 0 297000 -826.28263 -826.28263 -0.10914769 0.56857266 -1.4368686 0.54085291 -826.28263 0 297100 -826.28263 -826.28263 -0.018314809 -0.096151536 -0.060136272 0.10134338 -826.28263 0 297200 -826.28263 -826.28263 0.00080097705 0.0015558872 0.00047563741 0.00037140659 -826.28263 0 297300 -826.28263 -826.28263 0.00016087338 0.00012040266 7.2901399e-05 0.00028931608 -826.28263 0 297400 -826.28263 -826.28263 0.00017546008 0.0011410914 -0.00023831243 -0.00037639872 -826.28263 0 297500 -826.28263 -826.28263 -3.3591448e-05 -6.4515367e-05 1.5795288e-06 -3.7838506e-05 -826.28263 0 297593 -826.28263 -826.28263 -1.5677932e-07 -2.4192411e-07 -1.6094213e-07 -6.7471727e-08 -826.28263 0 Loop time of 1.38861 on 1 procs for 833 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 = -826.282298924 -826.282632609 -826.282632609 Force two-norm initial, final = 0.670626 3.54198e-10 Force max component initial, final = 0.624354 2.84369e-10 Final line search alpha, max atom move = 1 2.84369e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 82.83 Neigh | 0.053203 | 0.053203 | 0.053203 | 0.0 | 3.83 Comm | 0.048411 | 0.048411 | 0.048411 | 0.0 | 3.49 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.06 Other | | 0.1358 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 297593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297593 -826.31245 -826.31245 -147.45219 42.745155 -78.356406 -406.74531 -826.31245 0 297600 -826.31257 -826.31257 -8.1437506 -21.048829 -19.387689 16.005266 -826.31257 0 297700 -826.31263 -826.31263 -5.2111888 -3.3629894 -4.4664114 -7.8041657 -826.31263 0 297800 -826.31263 -826.31263 0.018881786 -0.28860914 0.25350707 0.091747422 -826.31263 0 297900 -826.31263 -826.31263 0.065130927 0.14108776 0.10634762 -0.052042602 -826.31263 0 298000 -826.31263 -826.31263 0.00045932201 -4.5722481e-05 0.0010071485 0.00041653998 -826.31263 0 298100 -826.31263 -826.31263 1.1638371e-05 1.5396856e-07 2.1086382e-05 1.3674763e-05 -826.31263 0 298200 -826.31263 -826.31263 -2.9687977e-07 1.3794143e-06 -7.8499134e-07 -1.4850623e-06 -826.31263 0 298249 -826.31263 -826.31263 1.3949536e-07 3.8585219e-07 1.2091631e-08 2.054227e-08 -826.31263 0 Loop time of 1.1874 on 1 procs for 656 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 = -826.312449081 -826.312629508 -826.312629508 Force two-norm initial, final = 0.50542 4.83131e-10 Force max component initial, final = 0.478105 4.5353e-10 Final line search alpha, max atom move = 1 4.5353e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93104 | 0.93104 | 0.93104 | 0.0 | 78.41 Neigh | 0.066203 | 0.066203 | 0.066203 | 0.0 | 5.58 Comm | 0.041323 | 0.041323 | 0.041323 | 0.0 | 3.48 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.06 Other | | 0.1479 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 298249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298249 -826.4107 -826.4107 -416.18705 250.52905 -238.89763 -1260.1926 -826.4107 0 298300 -826.41255 -826.41255 3.1336552 -0.81712231 -3.2682808 13.486369 -826.41255 0 298400 -826.41263 -826.41263 3.0207897 5.8259341 -0.11662196 3.3530571 -826.41263 0 298500 -826.41263 -826.41263 -0.78653818 -4.7404785 -3.8576333 6.2384973 -826.41263 0 298600 -826.41263 -826.41263 0.077700831 0.058482726 0.077550124 0.097069642 -826.41263 0 298700 -826.41263 -826.41263 -0.070672071 -0.20251301 0.03099213 -0.040495332 -826.41263 0 298800 -826.41263 -826.41263 -0.0023992528 0.0044175033 -0.0089151853 -0.0027000764 -826.41263 0 298900 -826.41263 -826.41263 -4.7760038e-05 1.9260974e-05 0.00047156781 -0.0006341089 -826.41263 0 299000 -826.41263 -826.41263 -4.3203819e-05 -0.00011644135 -4.951547e-05 3.6345366e-05 -826.41263 0 299100 -826.41263 -826.41263 5.7767259e-09 -2.4339848e-09 2.1320842e-08 -1.5566799e-09 -826.41263 0 299133 -826.41263 -826.41263 3.2547887e-08 -1.8381354e-08 6.5099178e-08 5.0925839e-08 -826.41263 0 Loop time of 1.68203 on 1 procs for 884 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 = -826.410696333 -826.412632291 -826.412632291 Force two-norm initial, final = 1.59153 1.01144e-10 Force max component initial, final = 1.48123 7.65112e-11 Final line search alpha, max atom move = 1 7.65112e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3661 | 1.3661 | 1.3661 | 0.0 | 81.22 Neigh | 0.087971 | 0.087971 | 0.087971 | 0.0 | 5.23 Comm | 0.061778 | 0.061778 | 0.061778 | 0.0 | 3.67 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.05 Other | | 0.165 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 86 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 : 299133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299133 -826.57648 -826.57648 -687.91096 382.80558 -370.10292 -2076.4355 -826.57648 0 299200 -826.58175 -826.58175 -17.180253 92.97267 -119.01049 -25.502937 -826.58175 0 299300 -826.5819 -826.5819 -9.9001924 -30.305616 -8.3754929 8.9805317 -826.5819 0 299400 -826.5819 -826.5819 -0.47590213 -1.4790758 -0.42726829 0.47863775 -826.5819 0 299500 -826.5819 -826.5819 0.0099198448 -0.13153349 0.17291641 -0.011623384 -826.5819 0 299600 -826.5819 -826.5819 -0.2119387 -0.21466245 -0.052623021 -0.36853063 -826.5819 0 299700 -826.5819 -826.5819 -0.0066528166 0.063215594 -0.071660892 -0.011513152 -826.5819 0 299800 -826.5819 -826.5819 0.0048978069 0.042045333 -0.21670499 0.18935307 -826.5819 0 299900 -826.5819 -826.5819 -0.0043802047 -0.011292867 -0.0079288755 0.006081128 -826.5819 0 299934 -826.5819 -826.5819 -0.0016650468 0.0046700269 -0.0069209687 -0.0027441986 -826.5819 0 Loop time of 1.34245 on 1 procs for 801 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 = -826.576480328 -826.581901454 -826.581901454 Force two-norm initial, final = 2.6133 1.0531e-05 Force max component initial, final = 2.44042 8.13302e-06 Final line search alpha, max atom move = 1 8.13302e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 77.11 Neigh | 0.13514 | 0.13514 | 0.13514 | 0.0 | 10.07 Comm | 0.049077 | 0.049077 | 0.049077 | 0.0 | 3.66 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.06 Other | | 0.1221 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 128 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299934 -826.80685 -826.80685 -975.93444 488.02895 -566.42002 -2849.4123 -826.80685 0 300000 -826.81695 -826.81695 -25.033645 -9.5138602 -32.19608 -33.390995 -826.81695 0 300100 -826.81729 -826.81729 -7.583062 -25.091952 0.1902984 2.1524678 -826.81729 0 300200 -826.81729 -826.81729 -1.1747299 -0.80081635 -1.5561529 -1.1672206 -826.81729 0 300300 -826.81729 -826.81729 -0.091036494 -0.0037870035 -0.17152159 -0.09780089 -826.81729 0 300328 -826.81729 -826.81729 0.0090200221 -0.048466883 -0.0244233 0.099950249 -826.81729 0 Loop time of 0.770149 on 1 procs for 394 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 = -826.806851272 -826.817292865 -826.817292865 Force two-norm initial, final = 3.59091 0.000153695 Force max component initial, final = 3.34837 0.000117455 Final line search alpha, max atom move = 1 0.000117455 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53293 | 0.53293 | 0.53293 | 0.0 | 69.20 Neigh | 0.12095 | 0.12095 | 0.12095 | 0.0 | 15.71 Comm | 0.043364 | 0.043364 | 0.043364 | 0.0 | 5.63 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.05 Other | | 0.0724 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 119 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 : 300328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300328 -827.09606 -827.09606 -1198.6673 611.00794 -726.41804 -3480.592 -827.09606 0 300400 -827.11193 -827.11193 -128.00338 -108.26596 -68.919705 -206.82448 -827.11193 0 300500 -827.11209 -827.11209 4.3275112 15.229137 7.0529762 -9.2995795 -827.11209 0 300600 -827.1121 -827.1121 -8.9112908 -5.3060827 -11.893521 -9.534269 -827.1121 0 300700 -827.1121 -827.1121 -0.026150076 0.19379624 0.14635999 -0.41860646 -827.1121 0 300800 -827.1121 -827.1121 -0.700116 -0.14830363 -0.90914551 -1.0428989 -827.1121 0 300900 -827.1121 -827.1121 -0.00084498079 -0.0011249436 -0.00071122885 -0.00069876994 -827.1121 0 301000 -827.1121 -827.1121 -0.00024318337 -2.437919e-05 -0.00033356888 -0.00037160204 -827.1121 0 301100 -827.1121 -827.1121 -2.044749e-08 -1.3749871e-07 1.1369937e-07 -3.7543128e-08 -827.1121 0 301172 -827.1121 -827.1121 7.9889559e-10 1.7739116e-10 1.3947123e-09 8.2458335e-10 -827.1121 0 Loop time of 2.1199 on 1 procs for 844 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 = -827.096057259 -827.112101017 -827.112101017 Force two-norm initial, final = 4.39953 1.45276e-11 Force max component initial, final = 4.08918 4.11771e-12 Final line search alpha, max atom move = 1 4.11771e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5048 | 1.5048 | 1.5048 | 0.0 | 70.99 Neigh | 0.32251 | 0.32251 | 0.32251 | 0.0 | 15.21 Comm | 0.089914 | 0.089914 | 0.089914 | 0.0 | 4.24 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.04 Other | | 0.2016 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 218 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301172 -827.43255 -827.43255 -1378.8246 737.57118 -889.22632 -3984.8186 -827.43255 0 301200 -827.45145 -827.45145 171.56115 -64.465748 495.43821 83.710994 -827.45145 0 301300 -827.45368 -827.45368 26.274185 49.888167 -15.60276 44.537148 -827.45368 0 301400 -827.45374 -827.45374 -2.1205097 0.70284995 -3.4951594 -3.5692196 -827.45374 0 301500 -827.45374 -827.45374 1.4004707 1.6398623 2.6957732 -0.13422336 -827.45374 0 301600 -827.45374 -827.45374 0.013521876 0.031614005 0.036666023 -0.027714401 -827.45374 0 301700 -827.45374 -827.45374 0.053512154 0.035220249 0.065985165 0.059331048 -827.45374 0 301800 -827.45374 -827.45374 0.074155492 0.14210535 0.033964578 0.046396551 -827.45374 0 301900 -827.45374 -827.45374 -0.012649315 -0.11812054 0.025673204 0.054499393 -827.45374 0 302000 -827.45374 -827.45374 -0.002787935 -0.0022483979 -0.0031307032 -0.0029847038 -827.45374 0 302100 -827.45374 -827.45374 -9.91361e-07 1.2071198e-05 4.1731366e-06 -1.9218418e-05 -827.45374 0 302200 -827.45374 -827.45374 8.5748923e-10 -6.0988997e-08 -1.597668e-07 2.2332827e-07 -827.45374 0 302285 -827.45374 -827.45374 1.690423e-07 2.12865e-07 -4.186757e-08 3.3612948e-07 -827.45374 0 Loop time of 2.01934 on 1 procs for 1113 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 = -827.432548405 -827.453744381 -827.453744381 Force two-norm initial, final = 5.05672 4.74706e-10 Force max component initial, final = 4.6803 3.94811e-10 Final line search alpha, max atom move = 1 3.94811e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5146 | 1.5146 | 1.5146 | 0.0 | 75.00 Neigh | 0.24396 | 0.24396 | 0.24396 | 0.0 | 12.08 Comm | 0.070855 | 0.070855 | 0.070855 | 0.0 | 3.51 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.06 Other | | 0.1886 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 197 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302285 -827.79398 -827.79398 -1453.3582 873.77068 -1023.297 -4210.5483 -827.79398 0 302300 -827.81372 -827.81372 -1256.8247 -200.27984 -2356.165 -1214.0293 -827.81372 0 302400 -827.81774 -827.81774 -44.727268 -49.200438 -13.984643 -70.996722 -827.81774 0 302500 -827.81776 -827.81776 6.2865639 11.208083 0.47659521 7.1750138 -827.81776 0 302600 -827.81777 -827.81777 2.0413781 3.5783285 3.4765631 -0.93075739 -827.81777 0 302700 -827.81777 -827.81777 0.02865021 -0.031354061 -0.089027643 0.20633233 -827.81777 0 302800 -827.81777 -827.81777 -0.0013246151 -0.0015433949 -0.00071586769 -0.0017145828 -827.81777 0 302900 -827.81777 -827.81777 -5.0573002e-06 -1.1041349e-05 -2.4468326e-05 2.0337774e-05 -827.81777 0 302909 -827.81777 -827.81777 5.9163015e-07 -6.7474013e-06 8.4442567e-06 7.8035e-08 -827.81777 0 Loop time of 1.20113 on 1 procs for 624 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 = -827.793984943 -827.817767369 -827.817767369 Force two-norm initial, final = 5.38302 3.41154e-08 Force max component initial, final = 4.94391 9.91275e-09 Final line search alpha, max atom move = 1 9.91275e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86448 | 0.86448 | 0.86448 | 0.0 | 71.97 Neigh | 0.18976 | 0.18976 | 0.18976 | 0.0 | 15.80 Comm | 0.043937 | 0.043937 | 0.043937 | 0.0 | 3.66 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.05 Other | | 0.1021 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302909 -828.14053 -828.14053 -1356.2763 998.4675 -1119.107 -3948.1893 -828.14053 0 303000 -828.16147 -828.16147 -25.333694 -25.111146 -34.757088 -16.132849 -828.16147 0 303100 -828.16187 -828.16187 -2.5584531 -5.8879644 -3.1939898 1.406595 -828.16187 0 303200 -828.16188 -828.16188 0.26199467 -6.0002531 0.29522005 6.4910171 -828.16188 0 303300 -828.16188 -828.16188 0.05171811 0.052457994 0.047269639 0.055426696 -828.16188 0 303400 -828.16188 -828.16188 0.0014846733 0.0013918891 0.0021204593 0.00094167138 -828.16188 0 303500 -828.16188 -828.16188 1.9998147e-05 3.2996619e-05 5.7390997e-06 2.1258724e-05 -828.16188 0 303600 -828.16188 -828.16188 5.0964993e-07 5.0937727e-07 4.9778523e-07 5.217873e-07 -828.16188 0 303698 -828.16188 -828.16188 -3.2036533e-08 2.5787568e-07 -1.8427025e-07 -1.6971502e-07 -828.16188 0 Loop time of 1.99049 on 1 procs for 789 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 = -828.140530271 -828.161882634 -828.161882634 Force two-norm initial, final = 5.13842 4.22833e-10 Force max component initial, final = 4.63442 3.02556e-10 Final line search alpha, max atom move = 1 3.02556e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5427 | 1.5427 | 1.5427 | 0.0 | 77.50 Neigh | 0.19385 | 0.19385 | 0.19385 | 0.0 | 9.74 Comm | 0.087692 | 0.087692 | 0.087692 | 0.0 | 4.41 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.05 Other | | 0.1651 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 149 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303698 -828.41198 -828.41198 -1044.9107 1069.3242 -1165.3541 -3038.7023 -828.41198 0 303700 -828.41286 -828.41286 -455.46073 -756.88038 -524.23124 -85.270555 -828.41286 0 303800 -828.42449 -828.42449 -41.453348 -58.409548 -45.505668 -20.444829 -828.42449 0 303900 -828.42467 -828.42467 -9.0106229 -16.821462 -15.28055 5.070144 -828.42467 0 304000 -828.42467 -828.42467 2.8169828 2.3437142 3.154728 2.9525061 -828.42467 0 304100 -828.42467 -828.42467 -3.7869105 -1.3007505 -6.3850051 -3.674976 -828.42467 0 304200 -828.42467 -828.42467 -0.087965357 0.32303627 -0.23241639 -0.35451594 -828.42467 0 304300 -828.42467 -828.42467 -0.21536157 -0.41009627 -0.50823652 0.27224808 -828.42467 0 304400 -828.42467 -828.42467 -0.012132369 0.20367807 -0.0055617322 -0.23451345 -828.42467 0 304500 -828.42467 -828.42467 -0.030214172 -0.042563774 -0.18636924 0.13829049 -828.42467 0 304600 -828.42467 -828.42467 -0.00062000087 0.0002587572 0.0048434689 -0.0069622287 -828.42467 0 304700 -828.42467 -828.42467 -8.1196086e-05 -0.0002084575 -0.00027419856 0.0002390678 -828.42467 0 304800 -828.42467 -828.42467 -1.2554958e-06 -2.0178893e-06 -2.9734757e-06 1.2248777e-06 -828.42467 0 304900 -828.42467 -828.42467 1.8881708e-08 3.0035014e-09 1.1805948e-08 4.1835675e-08 -828.42467 0 304944 -828.42467 -828.42467 4.8704832e-08 1.2376192e-07 2.0979027e-08 1.3735434e-09 -828.42467 0 Loop time of 3.48305 on 1 procs for 1246 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 = -828.411978791 -828.424674318 -828.424674318 Force two-norm initial, final = 4.15456 1.48866e-10 Force max component initial, final = 3.56583 1.45172e-10 Final line search alpha, max atom move = 1 1.45172e-10 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8365 | 2.8365 | 2.8365 | 0.0 | 81.44 Neigh | 0.1822 | 0.1822 | 0.1822 | 0.0 | 5.23 Comm | 0.1567 | 0.1567 | 0.1567 | 0.0 | 4.50 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0014064 | 0.0014064 | 0.0014064 | 0.0 | 0.04 Other | | 0.3059 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304944 -828.53079 -828.53079 -426.42307 1130.4753 -1099.0183 -1310.7262 -828.53079 0 305000 -828.53323 -828.53323 8.1805768 30.530916 -13.560778 7.5715921 -828.53323 0 305100 -828.5333 -828.5333 -0.057027514 1.6861754 2.3535052 -4.2107631 -828.5333 0 305200 -828.5333 -828.5333 -1.4366567 -3.4706241 -1.6463815 0.80703559 -828.5333 0 305300 -828.5333 -828.5333 -0.083267585 -0.084941173 -0.090834303 -0.074027281 -828.5333 0 305400 -828.5333 -828.5333 0.0060964008 0.098457754 -0.0045926338 -0.075575918 -828.5333 0 305500 -828.5333 -828.5333 -0.00029435041 -0.0021004142 -0.00023885083 0.0014562138 -828.5333 0 305600 -828.5333 -828.5333 2.0854785e-06 7.4213959e-06 9.4302955e-07 -2.1079899e-06 -828.5333 0 305656 -828.5333 -828.5333 3.0046118e-07 3.2951489e-06 -1.8834419e-06 -5.103235e-07 -828.5333 0 Loop time of 2.24019 on 1 procs for 712 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 = -828.530794227 -828.533304604 -828.533304604 Force two-norm initial, final = 2.44831 4.55943e-09 Force max component initial, final = 1.53778 3.86492e-09 Final line search alpha, max atom move = 1 3.86492e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6519 | 1.6519 | 1.6519 | 0.0 | 73.74 Neigh | 0.20399 | 0.20399 | 0.20399 | 0.0 | 9.11 Comm | 0.11739 | 0.11739 | 0.11739 | 0.0 | 5.24 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.04 Other | | 0.2658 | | | 11.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305656 -828.4303 -828.4303 447.35767 1095.2382 -919.32476 1166.1596 -828.4303 0 305700 -828.43207 -828.43207 2.0744417 -32.74917 -36.377384 75.349879 -828.43207 0 305800 -828.43215 -828.43215 -5.6618111 -3.5330609 -7.2529779 -6.1993944 -828.43215 0 305900 -828.43215 -828.43215 -0.23105935 -0.24064212 1.7069351 -2.159471 -828.43215 0 306000 -828.43215 -828.43215 0.040887418 -0.30002877 0.32275832 0.099932704 -828.43215 0 306100 -828.43215 -828.43215 -0.0014925415 -0.016155392 0.0075025676 0.0041752001 -828.43215 0 306200 -828.43215 -828.43215 -0.008343453 -0.011765154 -0.0078025141 -0.0054626911 -828.43215 0 306300 -828.43215 -828.43215 -3.3459202e-05 -8.1254198e-05 0.00045528538 -0.00047440879 -828.43215 0 306400 -828.43215 -828.43215 -3.1446425e-05 -5.3069206e-05 -1.3951344e-05 -2.7318725e-05 -828.43215 0 306499 -828.43215 -828.43215 -4.1455796e-09 -5.6714551e-10 4.7154951e-09 -1.6585088e-08 -828.43215 0 Loop time of 2.16071 on 1 procs for 843 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 = -828.430303318 -828.432148992 -828.432148992 Force two-norm initial, final = 2.20234 3.212e-11 Force max component initial, final = 1.36805 1.94561e-11 Final line search alpha, max atom move = 1 1.94561e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6742 | 1.6742 | 1.6742 | 0.0 | 77.48 Neigh | 0.20704 | 0.20704 | 0.20704 | 0.0 | 9.58 Comm | 0.10514 | 0.10514 | 0.10514 | 0.0 | 4.87 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.04 Other | | 0.1732 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 306499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306499 -828.09713 -828.09713 1411.8735 941.0383 -651.37943 3945.9615 -828.09713 0 306500 -828.09809 -828.09809 -917.06932 -838.43895 -1270.613 -642.15596 -828.09809 0 306600 -828.11542 -828.11542 6.671092 -32.143414 111.12867 -58.971977 -828.11542 0 306700 -828.11578 -828.11578 3.3402578 0.13855978 -8.2452669 18.127481 -828.11578 0 306800 -828.11578 -828.11578 11.097124 15.515917 6.172001 11.603455 -828.11578 0 306900 -828.11578 -828.11578 -0.91505396 -1.2550862 -0.9470746 -0.54300108 -828.11578 0 307000 -828.11578 -828.11578 0.014524413 -0.22092485 0.5852267 -0.3207286 -828.11578 0 307100 -828.11578 -828.11578 -0.1058432 -0.23874555 -0.063996143 -0.014787907 -828.11578 0 307200 -828.11578 -828.11578 0.0013590607 0.001409384 0.0028827541 -0.00021495594 -828.11578 0 307300 -828.11578 -828.11578 -5.3659864e-08 -8.0027885e-07 -7.6654096e-07 1.4058402e-06 -828.11578 0 307393 -828.11578 -828.11578 -1.8722861e-09 3.8779365e-09 9.2555406e-09 -1.8750335e-08 -828.11578 0 Loop time of 1.74576 on 1 procs for 894 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 = -828.097134391 -828.115779893 -828.115779893 Force two-norm initial, final = 5.01156 3.17066e-11 Force max component initial, final = 4.62949 2.1997e-11 Final line search alpha, max atom move = 1 2.1997e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3524 | 1.3524 | 1.3524 | 0.0 | 77.47 Neigh | 0.1727 | 0.1727 | 0.1727 | 0.0 | 9.89 Comm | 0.071105 | 0.071105 | 0.071105 | 0.0 | 4.07 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.05 Other | | 0.1484 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307393 -827.58923 -827.58923 2222.0993 695.24572 -380.89573 6351.9479 -827.58923 0 307400 -827.61976 -827.61976 434.50312 471.49043 372.01444 460.0045 -827.61976 0 307500 -827.63435 -827.63435 30.804286 1.8102084 36.848446 53.754204 -827.63435 0 307600 -827.63468 -827.63468 26.487068 54.306859 -5.1011099 30.255453 -827.63468 0 307700 -827.63469 -827.63469 1.3041172 0.75058373 1.8145936 1.3471742 -827.63469 0 307800 -827.63469 -827.63469 0.14452925 -0.53181343 -2.0774729 3.0428741 -827.63469 0 307900 -827.63469 -827.63469 -0.19099124 0.15728712 -1.1963951 0.46613425 -827.63469 0 308000 -827.63469 -827.63469 0.24367915 -0.045335625 0.40803874 0.36833435 -827.63469 0 308057 -827.63469 -827.63469 0.10384331 0.17181466 0.17800125 -0.038285979 -827.63469 0 Loop time of 1.48851 on 1 procs for 664 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 = -827.589230934 -827.634694993 -827.634694993 Force two-norm initial, final = 7.8242 0.000318204 Force max component initial, final = 7.45417 0.000208978 Final line search alpha, max atom move = 1 0.000208978 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0583 | 1.0583 | 1.0583 | 0.0 | 71.10 Neigh | 0.22862 | 0.22862 | 0.22862 | 0.0 | 15.36 Comm | 0.059398 | 0.059398 | 0.059398 | 0.0 | 3.99 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.05 Other | | 0.1413 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 200 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308057 -826.99793 -826.99793 2690.1069 352.40053 -146.09105 7864.0111 -826.99793 0 308100 -827.06176 -827.06176 -58.662983 -362.43735 277.11708 -90.668679 -827.06176 0 308200 -827.06452 -827.06452 -5.8481076 26.717266 -3.8309234 -40.430665 -827.06452 0 308300 -827.06454 -827.06454 -0.43445093 -1.3046729 -1.7011184 1.7024385 -827.06454 0 308400 -827.06454 -827.06454 -11.51255 -2.7281672 -14.994438 -16.815046 -827.06454 0 308500 -827.06455 -827.06455 0.44448081 -1.9339326 0.30915802 2.958217 -827.06455 0 308600 -827.06455 -827.06455 0.16290889 0.21038598 0.12608446 0.15225623 -827.06455 0 308700 -827.06455 -827.06455 0.0017446795 0.0011787581 0.0019906517 0.0020646289 -827.06455 0 308800 -827.06455 -827.06455 4.4983381e-08 1.0896454e-05 2.2750072e-05 -3.3511576e-05 -827.06455 0 308900 -827.06455 -827.06455 -3.3620754e-08 -1.4325693e-07 -6.5350904e-08 1.0774558e-07 -827.06455 0 308902 -827.06455 -827.06455 -4.8784313e-09 -1.2833738e-08 6.686969e-09 -8.4885247e-09 -827.06455 0 Loop time of 1.85943 on 1 procs for 845 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 = -826.997925328 -827.064546183 -827.064546183 Force two-norm initial, final = 9.62396 3.22826e-11 Force max component initial, final = 9.23237 1.5076e-11 Final line search alpha, max atom move = 1 1.5076e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3189 | 1.3189 | 1.3189 | 0.0 | 70.93 Neigh | 0.33244 | 0.33244 | 0.33244 | 0.0 | 17.88 Comm | 0.060819 | 0.060819 | 0.060819 | 0.0 | 3.27 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.05 Other | | 0.1462 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 231 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308902 -826.39902 -826.39902 2845.5311 53.340119 28.325742 8454.9274 -826.39902 0 309000 -826.47337 -826.47337 -55.529662 -87.694344 -51.427148 -27.467495 -826.47337 0 309100 -826.47353 -826.47353 5.8575596 5.6508932 6.6013194 5.3204662 -826.47353 0 309200 -826.47355 -826.47355 2.803851 2.8215952 3.5763895 2.0135684 -826.47355 0 309300 -826.47355 -826.47355 -1.6591641 -1.8993113 -4.7511431 1.672962 -826.47355 0 309400 -826.47355 -826.47355 -0.45250428 -0.042131432 -1.2256582 -0.089723222 -826.47355 0 309500 -826.47355 -826.47355 -0.24929916 -0.43006026 0.043325267 -0.36116248 -826.47355 0 309600 -826.47355 -826.47355 -0.076861324 0.0050018523 -0.17955791 -0.056027912 -826.47355 0 309700 -826.47355 -826.47355 -0.028674341 -0.032599208 -0.044272774 -0.0091510428 -826.47355 0 309800 -826.47355 -826.47355 -0.00054590118 -0.00031873378 -0.00045495947 -0.00086401029 -826.47355 0 309900 -826.47355 -826.47355 -0.00021998905 -0.0015621916 0.0016660382 -0.00076381383 -826.47355 0 309972 -826.47355 -826.47355 0.0018029009 0.001761535 0.0017520751 0.0018950925 -826.47355 0 Loop time of 2.20921 on 1 procs for 1070 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 = -826.399016718 -826.473550792 -826.473550792 Force two-norm initial, final = 10.3296 3.68589e-06 Force max component initial, final = 9.93104 2.2258e-06 Final line search alpha, max atom move = 1 2.2258e-06 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6707 | 1.6707 | 1.6707 | 0.0 | 75.62 Neigh | 0.28485 | 0.28485 | 0.28485 | 0.0 | 12.89 Comm | 0.072919 | 0.072919 | 0.072919 | 0.0 | 3.30 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012403 | 0.0012403 | 0.0012403 | 0.0 | 0.06 Other | | 0.1792 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 207 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309972 -825.8371 -825.8371 2747.7305 -164.78751 90.458973 8317.5199 -825.8371 0 310000 -825.90222 -825.90222 -42.254549 34.068492 20.815293 -181.64743 -825.90222 0 310100 -825.90778 -825.90778 15.275385 9.5051036 15.868326 20.452726 -825.90778 0 310200 -825.90789 -825.90789 -3.048284 -4.7424948 -8.9525395 4.5501823 -825.90789 0 310300 -825.90789 -825.90789 -4.6717377 -16.893031 3.8142162 -0.9363981 -825.90789 0 310400 -825.90789 -825.90789 -1.0263419 -1.0816821 -0.99298395 -1.0043597 -825.90789 0 310500 -825.90789 -825.90789 0.62313069 2.100138 -0.21216474 -0.018581236 -825.90789 0 310600 -825.90789 -825.90789 -0.035501351 0.048313464 -0.10947731 -0.045340209 -825.90789 0 310700 -825.90789 -825.90789 0.12573248 0.14187379 0.52353076 -0.28820711 -825.90789 0 310800 -825.90789 -825.90789 0.0004383862 -0.00027071191 0.0020358353 -0.00044996484 -825.90789 0 310823 -825.90789 -825.90789 -0.00089400944 -0.0007902107 0.0048461727 -0.0067379903 -825.90789 0 Loop time of 2.00477 on 1 procs for 851 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 = -825.837104618 -825.90789317 -825.90789317 Force two-norm initial, final = 10.1577 9.85082e-06 Force max component initial, final = 9.77496 7.91827e-06 Final line search alpha, max atom move = 1 7.91827e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 72.28 Neigh | 0.29601 | 0.29601 | 0.29601 | 0.0 | 14.77 Comm | 0.090096 | 0.090096 | 0.090096 | 0.0 | 4.49 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.05 Other | | 0.1684 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 171 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310823 -825.33299 -825.33299 2512.2469 -309.88379 127.98599 7718.6384 -825.33299 0 310900 -825.39326 -825.39326 159.59109 -314.59062 330.36251 463.00137 -825.39326 0 311000 -825.39386 -825.39386 -1.1166928 -2.2044773 -4.5433555 3.3977544 -825.39386 0 311100 -825.39389 -825.39389 1.0838273 -1.7231753 2.9191351 2.0555222 -825.39389 0 311200 -825.39389 -825.39389 -2.2897434 -0.078989695 -2.9501829 -3.8400575 -825.39389 0 311300 -825.3939 -825.3939 -0.38635594 -0.17969711 -0.7801016 -0.19926912 -825.3939 0 311400 -825.3939 -825.3939 -0.0055885663 -0.0033484026 -0.011756295 -0.0016610007 -825.3939 0 311500 -825.3939 -825.3939 -0.00010947575 -0.00016355603 0.00036166243 -0.00052653365 -825.3939 0 311600 -825.3939 -825.3939 -3.1361587e-08 4.4185602e-09 -5.399347e-08 -4.4509851e-08 -825.3939 0 311617 -825.3939 -825.3939 -2.7466609e-07 -3.8961015e-07 -1.8047113e-07 -2.5391699e-07 -825.3939 0 Loop time of 2.67969 on 1 procs for 794 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 = -825.332993858 -825.393896502 -825.393896502 Force two-norm initial, final = 9.42722 5.88992e-10 Force max component initial, final = 9.07609 4.58415e-10 Final line search alpha, max atom move = 1 4.58415e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8537 | 1.8537 | 1.8537 | 0.0 | 69.18 Neigh | 0.40803 | 0.40803 | 0.40803 | 0.0 | 15.23 Comm | 0.15988 | 0.15988 | 0.15988 | 0.0 | 5.97 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.03 Other | | 0.257 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 222 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311617 -824.89667 -824.89667 2235.6493 -333.48354 154.47397 6885.9575 -824.89667 0 311700 -824.94375 -824.94375 -76.924839 -69.514911 -117.07841 -44.181191 -824.94375 0 311800 -824.9446 -824.9446 5.6037643 12.870747 -0.84879793 4.7893441 -824.9446 0 311900 -824.94461 -824.94461 2.3083232 1.9086686 2.905379 2.1109221 -824.94461 0 312000 -824.94461 -824.94461 3.0148382 -0.076091363 -4.0366221 13.157228 -824.94461 0 312100 -824.94461 -824.94461 -0.24094575 -0.1853473 0.52710064 -1.0645906 -824.94461 0 312200 -824.94461 -824.94461 0.16537739 0.25342231 0.053553904 0.18915596 -824.94461 0 312300 -824.94461 -824.94461 0.076404286 -0.10240965 0.27870549 0.052917009 -824.94461 0 312400 -824.94461 -824.94461 -0.00018476786 -0.055456717 -0.01615524 0.071057653 -824.94461 0 312422 -824.94461 -824.94461 0.045647208 0.057713574 0.026098079 0.053129972 -824.94461 0 Loop time of 1.88784 on 1 procs for 805 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 = -824.896668129 -824.944614937 -824.944614937 Force two-norm initial, final = 8.40812 9.85777e-05 Force max component initial, final = 8.10127 6.79365e-05 Final line search alpha, max atom move = 1 6.79365e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3342 | 1.3342 | 1.3342 | 0.0 | 70.67 Neigh | 0.34874 | 0.34874 | 0.34874 | 0.0 | 18.47 Comm | 0.05425 | 0.05425 | 0.05425 | 0.0 | 2.87 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.05 Other | | 0.1496 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312422 -824.52838 -824.52838 1866.0677 -418.66548 146.80745 5870.0612 -824.52838 0 312500 -824.56225 -824.56225 28.215059 -118.21729 -304.1742 507.03667 -824.56225 0 312600 -824.56365 -824.56365 -20.123111 -15.332368 -11.750279 -33.286685 -824.56365 0 312700 -824.56367 -824.56367 1.0907132 0.89065578 1.3019179 1.079566 -824.56367 0 312800 -824.56368 -824.56368 0.43708385 1.6379867 0.29770282 -0.624438 -824.56368 0 312900 -824.56368 -824.56368 -0.27562937 -0.36776029 -0.25039383 -0.20873399 -824.56368 0 313000 -824.56368 -824.56368 -0.0020832878 0.0022679775 0.003021092 -0.011538933 -824.56368 0 313100 -824.56368 -824.56368 0.0015371476 0.0024413828 0.0016013816 0.00056867842 -824.56368 0 313200 -824.56368 -824.56368 -3.2844265e-06 -1.0731055e-05 7.5245894e-06 -6.646814e-06 -824.56368 0 313300 -824.56368 -824.56368 -1.4254525e-08 1.8075407e-08 2.9958652e-07 -3.604255e-07 -824.56368 0 313322 -824.56368 -824.56368 -7.7371815e-09 -1.5936765e-08 -1.7760795e-08 1.0486015e-08 -824.56368 0 Loop time of 1.83959 on 1 procs for 900 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 = -824.528381183 -824.563676215 -824.563676215 Force two-norm initial, final = 7.17709 4.14979e-11 Force max component initial, final = 6.90939 2.09132e-11 Final line search alpha, max atom move = 1 2.09132e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3697 | 1.3697 | 1.3697 | 0.0 | 74.46 Neigh | 0.24507 | 0.24507 | 0.24507 | 0.0 | 13.32 Comm | 0.078634 | 0.078634 | 0.078634 | 0.0 | 4.27 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.05 Other | | 0.145 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313322 -824.22603 -824.22603 1512.604 -406.30152 105.48748 4838.6262 -824.22603 0 313400 -824.24987 -824.24987 92.244499 -382.06223 249.03787 409.75786 -824.24987 0 313500 -824.2504 -824.2504 -57.097341 -67.538511 -80.757037 -22.996475 -824.2504 0 313600 -824.25041 -824.25041 -0.98258926 5.9957501 -4.906569 -4.0369489 -824.25041 0 313700 -824.25041 -824.25041 -0.93931888 -1.2731988 -0.31881596 -1.2259419 -824.25041 0 313800 -824.25041 -824.25041 0.062603204 0.22816738 -0.019257017 -0.021100753 -824.25041 0 313900 -824.25041 -824.25041 0.051633761 0.055489085 0.070138491 0.029273706 -824.25041 0 314000 -824.25041 -824.25041 0.038704433 -0.032304966 0.10714282 0.04127544 -824.25041 0 314100 -824.25041 -824.25041 0.0040163568 0.0062774617 0.0081591056 -0.002387497 -824.25041 0 314200 -824.25041 -824.25041 4.6225095e-07 -7.0565872e-07 -3.0564201e-07 2.3980536e-06 -824.25041 0 314300 -824.25041 -824.25041 -6.7356557e-09 -1.9142795e-08 -9.1138473e-09 8.0496751e-09 -824.25041 0 314358 -824.25041 -824.25041 -3.046428e-08 -2.8113377e-08 -1.6646153e-08 -4.663331e-08 -824.25041 0 Loop time of 2.05445 on 1 procs for 1036 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 = -824.226033465 -824.250407759 -824.250407759 Force two-norm initial, final = 5.92045 6.8793e-11 Force max component initial, final = 5.69771 5.49127e-11 Final line search alpha, max atom move = 1 5.49127e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5727 | 1.5727 | 1.5727 | 0.0 | 76.55 Neigh | 0.21568 | 0.21568 | 0.21568 | 0.0 | 10.50 Comm | 0.078291 | 0.078291 | 0.078291 | 0.0 | 3.81 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.05 Other | | 0.1864 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 184 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 : 314358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314358 -823.98765 -823.98765 1190.1709 -350.72167 95.981188 3825.2532 -823.98765 0 314400 -824.00218 -824.00218 246.71647 683.58964 -115.75652 172.3163 -824.00218 0 314500 -824.00306 -824.00306 15.727903 20.305931 8.7267887 18.150989 -824.00306 0 314600 -824.00307 -824.00307 -6.5070517 -9.0766091 -0.65860763 -9.7859383 -824.00307 0 314700 -824.00308 -824.00308 -0.71758247 -2.0392777 -0.655286 0.54181633 -824.00308 0 314800 -824.00308 -824.00308 -0.035041744 0.10479881 -0.18306143 -0.026862621 -824.00308 0 314900 -824.00308 -824.00308 0.019269245 0.076624277 0.0034170365 -0.022233579 -824.00308 0 315000 -824.00308 -824.00308 0.0011904942 0.0067912416 -0.013024716 0.0098049573 -824.00308 0 315100 -824.00308 -824.00308 -6.1103401e-06 -0.00012479856 0.00015527689 -4.8809352e-05 -824.00308 0 315200 -824.00308 -824.00308 7.5641545e-08 1.9711143e-07 5.3334258e-09 2.4479782e-08 -824.00308 0 315300 -824.00308 -824.00308 1.9131068e-08 -2.1418148e-08 6.9245832e-08 9.5655197e-09 -824.00308 0 315361 -824.00308 -824.00308 3.6149236e-08 4.4760788e-08 -2.3098578e-08 8.6785497e-08 -824.00308 0 Loop time of 1.93864 on 1 procs for 1003 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 = -823.987652631 -824.003075125 -824.003075125 Force two-norm initial, final = 4.68332 1.20125e-10 Force max component initial, final = 4.506 1.0223e-10 Final line search alpha, max atom move = 1 1.0223e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5095 | 1.5095 | 1.5095 | 0.0 | 77.87 Neigh | 0.17437 | 0.17437 | 0.17437 | 0.0 | 8.99 Comm | 0.074537 | 0.074537 | 0.074537 | 0.0 | 3.84 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.06 Other | | 0.1788 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315361 -823.81059 -823.81059 892.22776 -264.08478 85.561998 2855.2061 -823.81059 0 315400 -823.81871 -823.81871 -33.495074 -41.720207 -20.555581 -38.209435 -823.81871 0 315500 -823.81923 -823.81923 -28.357683 -55.952114 29.074068 -58.195003 -823.81923 0 315600 -823.81925 -823.81925 -7.1698918 -5.6444776 -9.5894207 -6.275777 -823.81925 0 315700 -823.81925 -823.81925 -0.6177353 0.4141281 0.16704342 -2.4343774 -823.81925 0 315800 -823.81925 -823.81925 0.550391 0.19775948 1.0282535 0.42515997 -823.81925 0 315900 -823.81925 -823.81925 0.038909501 0.11275967 -0.13956064 0.14352947 -823.81925 0 316000 -823.81925 -823.81925 -0.0054888834 -0.064981913 0.041707996 0.0068072668 -823.81925 0 316100 -823.81925 -823.81925 -0.0002804292 -0.012615258 0.0098268413 0.0019471293 -823.81925 0 316200 -823.81925 -823.81925 -2.5849691e-05 -5.62365e-05 -4.7893048e-08 -2.1264679e-05 -823.81925 0 316300 -823.81925 -823.81925 -1.6669818e-07 -3.9941648e-07 8.5403725e-08 -1.8608178e-07 -823.81925 0 316340 -823.81925 -823.81925 -6.4923115e-09 5.4365136e-09 -2.1458524e-09 -2.2767596e-08 -823.81925 0 Loop time of 1.95609 on 1 procs for 979 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 = -823.81058638 -823.819248993 -823.819248993 Force two-norm initial, final = 3.49491 3.70586e-11 Force max component initial, final = 3.36427 2.6827e-11 Final line search alpha, max atom move = 1 2.6827e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.525 | 1.525 | 1.525 | 0.0 | 77.96 Neigh | 0.16736 | 0.16736 | 0.16736 | 0.0 | 8.56 Comm | 0.067686 | 0.067686 | 0.067686 | 0.0 | 3.46 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.06 Other | | 0.1947 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 Neighbor list builds = 142 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 : 316340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316340 -823.69264 -823.69264 585.02641 -194.56572 50.150962 1899.494 -823.69264 0 316400 -823.69642 -823.69642 -18.857427 -13.030369 -35.671829 -7.870084 -823.69642 0 316500 -823.69652 -823.69652 -13.128706 -15.250166 -17.154418 -6.9815336 -823.69652 0 316600 -823.69652 -823.69652 -1.0615294 0.82649107 -1.1655672 -2.8455121 -823.69652 0 316700 -823.69652 -823.69652 1.4822089 0.77541394 1.3981601 2.2730525 -823.69652 0 316800 -823.69652 -823.69652 0.028422731 0.011344341 0.027378052 0.046545801 -823.69652 0 316878 -823.69652 -823.69652 0.0532856 0.11340188 -8.8018707e-05 0.046542938 -823.69652 0 Loop time of 1.36894 on 1 procs for 538 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 = -823.692638533 -823.696521622 -823.696521622 Force two-norm initial, final = 2.32635 0.00015327 Force max component initial, final = 2.23865 0.000133671 Final line search alpha, max atom move = 1 0.000133671 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99208 | 0.99208 | 0.99208 | 0.0 | 72.47 Neigh | 0.17443 | 0.17443 | 0.17443 | 0.0 | 12.74 Comm | 0.057212 | 0.057212 | 0.057212 | 0.0 | 4.18 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.05 Other | | 0.1445 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316878 -823.63217 -823.63217 312.81542 -61.936313 21.102831 979.27975 -823.63217 0 316900 -823.63309 -823.63309 -59.541844 -119.25949 41.1703 -100.53634 -823.63309 0 317000 -823.63321 -823.63321 4.2798436 -15.337978 13.752553 14.424956 -823.63321 0 317100 -823.63321 -823.63321 -0.054832155 -0.30066511 -0.61852673 0.75469537 -823.63321 0 317200 -823.63321 -823.63321 0.17344781 1.1292146 -0.68939965 0.080528515 -823.63321 0 317300 -823.63321 -823.63321 -0.11332821 -0.18711306 -0.030731571 -0.12214001 -823.63321 0 317400 -823.63321 -823.63321 -0.058693819 -0.060637874 -0.015578001 -0.099865581 -823.63321 0 317500 -823.63321 -823.63321 -0.00024511302 -0.0013517584 0.00012596337 0.00049045597 -823.63321 0 317600 -823.63321 -823.63321 -5.3343908e-08 -2.9154883e-06 -5.8408456e-06 8.5963022e-06 -823.63321 0 317681 -823.63321 -823.63321 9.008617e-09 4.7253567e-08 4.5606428e-08 -6.5834144e-08 -823.63321 0 Loop time of 1.34538 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 = -823.63217201 -823.633212733 -823.633212733 Force two-norm initial, final = 1.19503 1.71803e-10 Force max component initial, final = 1.1543 7.76004e-11 Final line search alpha, max atom move = 1 7.76004e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0683 | 1.0683 | 1.0683 | 0.0 | 79.41 Neigh | 0.09337 | 0.09337 | 0.09337 | 0.0 | 6.94 Comm | 0.050432 | 0.050432 | 0.050432 | 0.0 | 3.75 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.06 Other | | 0.1322 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317681 -823.62906 -823.62906 32.219403 12.873382 7.8012437 75.983583 -823.62906 0 317700 -823.62906 -823.62906 -3.0630044 -12.82595 -6.706873 10.34381 -823.62906 0 317800 -823.62907 -823.62907 0.11423017 -0.14533105 0.20869331 0.27932826 -823.62907 0 317900 -823.62907 -823.62907 0.11002477 0.21656249 0.19165259 -0.078140753 -823.62907 0 318000 -823.62907 -823.62907 0.018226272 0.060996431 -0.027220691 0.020903077 -823.62907 0 318100 -823.62907 -823.62907 0.0014421357 0.0031836842 0.00052324328 0.00061947976 -823.62907 0 318200 -823.62907 -823.62907 2.7221337e-08 -2.8311703e-08 4.7039522e-08 6.2936191e-08 -823.62907 0 318247 -823.62907 -823.62907 -1.3096726e-08 1.282531e-08 -2.4187256e-08 -2.7928231e-08 -823.62907 0 Loop time of 0.879855 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.629059454 -823.629065444 -823.629065444 Force two-norm initial, final = 0.0939122 2.19784e-10 Force max component initial, final = 0.0895705 4.33296e-11 Final line search alpha, max atom move = 1 4.33296e-11 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74028 | 0.74028 | 0.74028 | 0.0 | 84.14 Neigh | 0.014791 | 0.014791 | 0.014791 | 0.0 | 1.68 Comm | 0.031522 | 0.031522 | 0.031522 | 0.0 | 3.58 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.07 Other | | 0.09248 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 318247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318247 -823.68272 -823.68272 -251.27372 69.410074 -14.45079 -808.78045 -823.68272 0 318300 -823.68343 -823.68343 -0.062650084 -5.580348 9.912871 -4.5204732 -823.68343 0 318400 -823.68346 -823.68346 0.10049071 0.96655857 -0.20355265 -0.46153379 -823.68346 0 318500 -823.68346 -823.68346 -0.096582657 -0.16286259 -0.083747481 -0.043137902 -823.68346 0 318600 -823.68346 -823.68346 -0.0021353295 -0.074665593 -0.052946779 0.12120638 -823.68346 0 318700 -823.68346 -823.68346 0.0019425162 0.0047962122 -0.0020712448 0.0031025812 -823.68346 0 318800 -823.68346 -823.68346 6.8607428e-06 8.3776736e-06 6.6068707e-06 5.5976841e-06 -823.68346 0 318900 -823.68346 -823.68346 -4.3732755e-08 -1.211737e-08 4.3561183e-08 -1.6264208e-07 -823.68346 0 318989 -823.68346 -823.68346 1.0073486e-09 3.1981879e-09 4.7227886e-09 -4.8989307e-09 -823.68346 0 Loop time of 1.34482 on 1 procs for 742 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 = -823.68272152 -823.683461889 -823.683461889 Force two-norm initial, final = 0.988709 1.43449e-11 Force max component initial, final = 0.953408 5.77496e-12 Final line search alpha, max atom move = 1 5.77496e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0433 | 1.0433 | 1.0433 | 0.0 | 77.58 Neigh | 0.11696 | 0.11696 | 0.11696 | 0.0 | 8.70 Comm | 0.048757 | 0.048757 | 0.048757 | 0.0 | 3.63 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.06 Other | | 0.1348 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59385 ave 59385 max 59385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59385 Ave neighs/atom = 511.94 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318989 -823.79383 -823.79383 -489.66664 184.6449 -6.2872965 -1647.3575 -823.79383 0 319000 -823.79634 -823.79634 -16.685496 -332.68158 -162.76441 445.3895 -823.79634 0 319100 -823.79699 -823.79699 -23.20253 -12.081042 -40.629118 -16.89743 -823.79699 0 319200 -823.79699 -823.79699 1.0292836 4.7873051 3.3460799 -5.0455341 -823.79699 0 319300 -823.79699 -823.79699 0.73435512 0.68297463 -0.55353385 2.0736246 -823.79699 0 319400 -823.79699 -823.79699 0.033682032 -0.015256945 0.056205238 0.060097802 -823.79699 0 319426 -823.79699 -823.79699 0.13971861 0.21326307 0.20488338 0.0010093797 -823.79699 0 Loop time of 0.857633 on 1 procs for 437 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 = -823.793826647 -823.796990532 -823.796990532 Force two-norm initial, final = 2.01953 0.000379472 Force max component initial, final = 1.94181 0.000251347 Final line search alpha, max atom move = 1 0.000251347 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59836 | 0.59836 | 0.59836 | 0.0 | 69.77 Neigh | 0.14799 | 0.14799 | 0.14799 | 0.0 | 17.26 Comm | 0.034122 | 0.034122 | 0.034122 | 0.0 | 3.98 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.06 Other | | 0.07654 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59405 ave 59405 max 59405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59405 Ave neighs/atom = 512.112 Neighbor list builds = 128 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 : 319426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319426 -823.96395 -823.96395 -793.16939 203.78227 -78.931324 -2504.3591 -823.96395 0 319500 -823.97122 -823.97122 -18.907708 -40.549938 -20.039894 3.8667103 -823.97122 0 319600 -823.97134 -823.97134 7.7649038 9.2242341 1.1064683 12.964009 -823.97134 0 319700 -823.97134 -823.97134 -9.7587671 -16.52504 -8.027677 -4.7235842 -823.97134 0 319800 -823.97134 -823.97134 1.3786484 1.08175 3.0905971 -0.036401806 -823.97134 0 319900 -823.97134 -823.97134 0.10926298 0.36724876 -0.26155072 0.22209089 -823.97134 0 320000 -823.97134 -823.97134 0.0013766899 0.024800781 -0.00090465974 -0.019766052 -823.97134 0 320042 -823.97134 -823.97134 -0.0032670394 -0.0038492679 -0.0039353216 -0.0020165286 -823.97134 0 Loop time of 1.2955 on 1 procs for 616 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 = -823.963945878 -823.971342504 -823.971342504 Force two-norm initial, final = 3.062 8.32483e-06 Force max component initial, final = 2.95162 4.63727e-06 Final line search alpha, max atom move = 1 4.63727e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93571 | 0.93571 | 0.93571 | 0.0 | 72.23 Neigh | 0.19593 | 0.19593 | 0.19593 | 0.0 | 15.12 Comm | 0.048755 | 0.048755 | 0.048755 | 0.0 | 3.76 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.06 Other | | 0.1142 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 164 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320042 -824.1952 -824.1952 -1043.9221 276.1235 -85.009779 -3322.88 -824.1952 0 320100 -824.20802 -824.20802 19.260354 17.169144 -21.088996 61.700914 -824.20802 0 320200 -824.20848 -824.20848 -8.9771507 3.9142116 -4.7787289 -26.066935 -824.20848 0 320300 -824.2085 -824.2085 -0.62002791 -0.23241609 -1.1440855 -0.4835821 -824.2085 0 320400 -824.2085 -824.2085 -0.27168887 0.026531578 -0.29231317 -0.54928501 -824.2085 0 320487 -824.2085 -824.2085 0.16240038 0.015804063 0.38203162 0.089365441 -824.2085 0 Loop time of 0.973566 on 1 procs for 445 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 = -824.195201365 -824.208501742 -824.208501742 Force two-norm initial, final = 4.06319 0.000617138 Force max component initial, final = 3.9155 0.000450054 Final line search alpha, max atom move = 1 0.000450054 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65242 | 0.65242 | 0.65242 | 0.0 | 67.01 Neigh | 0.18679 | 0.18679 | 0.18679 | 0.0 | 19.19 Comm | 0.04662 | 0.04662 | 0.04662 | 0.0 | 4.79 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.05 Other | | 0.08713 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320487 -824.4899 -824.4899 -1315.1175 305.06858 -120.04163 -4130.3796 -824.4899 0 320500 -824.50657 -824.50657 -219.82687 -216.07102 -184.12134 -259.28826 -824.50657 0 320600 -824.51075 -824.51075 10.771129 22.792267 -0.019448004 9.5405682 -824.51075 0 320700 -824.51086 -824.51086 -5.5360262 -1.5994534 -7.4427756 -7.5658496 -824.51086 0 320800 -824.51086 -824.51086 -0.93632195 -0.5532886 -1.2898958 -0.96578147 -824.51086 0 320900 -824.51086 -824.51086 0.47979755 0.8325795 0.62743673 -0.020623596 -824.51086 0 321000 -824.51086 -824.51086 -0.16893575 0.038457679 -0.11815656 -0.42710837 -824.51086 0 321100 -824.51086 -824.51086 -0.16908848 -0.3085371 0.072880373 -0.27160872 -824.51086 0 321200 -824.51086 -824.51086 0.017599134 0.14261066 -0.16582229 0.076009033 -824.51086 0 321300 -824.51086 -824.51086 0.0006327804 -0.0043563673 -0.0047898891 0.011044598 -824.51086 0 321308 -824.51086 -824.51086 0.023849874 -0.034889686 0.062403912 0.044035397 -824.51086 0 Loop time of 1.55634 on 1 procs for 821 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 = -824.489902107 -824.510862511 -824.510862511 Force two-norm initial, final = 5.048 0.000100923 Force max component initial, final = 4.86568 7.34905e-05 Final line search alpha, max atom move = 1 7.34905e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 72.46 Neigh | 0.22144 | 0.22144 | 0.22144 | 0.0 | 14.23 Comm | 0.062922 | 0.062922 | 0.062922 | 0.0 | 4.04 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.06 Other | | 0.1431 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321308 -824.85071 -824.85071 -1543.2884 346.41014 -110.00117 -4866.2741 -824.85071 0 321400 -824.88033 -824.88033 -109.83778 25.332007 -216.05701 -138.78834 -824.88033 0 321500 -824.88069 -824.88069 4.8153452 1.7452694 0.15963706 12.541129 -824.88069 0 321600 -824.88071 -824.88071 1.2248253 1.8519011 0.72090215 1.1016726 -824.88071 0 321700 -824.88071 -824.88071 3.0520119 -3.8831997 11.723731 1.3155047 -824.88071 0 321800 -824.88071 -824.88071 0.23426531 0.0234372 0.30528653 0.37407221 -824.88071 0 321900 -824.88071 -824.88071 -1.1006074 -0.90695961 -1.2966465 -1.0982162 -824.88071 0 322000 -824.88071 -824.88071 -0.11941425 -0.083133463 -0.13122013 -0.14388917 -824.88071 0 322100 -824.88071 -824.88071 -0.10616069 0.09298786 -0.13435351 -0.27711643 -824.88071 0 322200 -824.88071 -824.88071 -0.037370876 -0.030105434 -0.070717252 -0.011289942 -824.88071 0 322225 -824.88071 -824.88071 0.00023736279 0.00011547958 0.00028484551 0.00031176329 -824.88071 0 Loop time of 1.72532 on 1 procs for 917 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 = -824.850705846 -824.880708659 -824.880708659 Force two-norm initial, final = 5.94903 1.01269e-06 Force max component initial, final = 5.7306 3.6714e-07 Final line search alpha, max atom move = 1 3.6714e-07 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.267 | 1.267 | 1.267 | 0.0 | 73.43 Neigh | 0.22818 | 0.22818 | 0.22818 | 0.0 | 13.23 Comm | 0.06595 | 0.06595 | 0.06595 | 0.0 | 3.82 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.06 Other | | 0.1629 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59469 Ave neighs/atom = 512.664 Neighbor list builds = 190 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 : 322225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322225 -825.27832 -825.27832 -1823.0243 285.19305 -142.02852 -5612.2376 -825.27832 0 322300 -825.31772 -825.31772 -267.79936 -375.73635 -431.36044 3.6987156 -825.31772 0 322400 -825.31883 -825.31883 4.373329 6.4917189 -24.357143 30.985411 -825.31883 0 322500 -825.31884 -825.31884 2.3907341 7.0711345 4.0226196 -3.9215519 -825.31884 0 322600 -825.31884 -825.31884 -0.73593668 -0.66974121 -0.67677134 -0.8612975 -825.31884 0 322700 -825.31884 -825.31884 0.0024834427 -0.049634713 0.042476423 0.014608618 -825.31884 0 322800 -825.31884 -825.31884 1.3553829e-05 0.0021227025 -0.0012886779 -0.00079336311 -825.31884 0 322900 -825.31884 -825.31884 2.4581086e-08 -3.7908962e-05 -7.2554747e-06 4.523818e-05 -825.31884 0 322999 -825.31884 -825.31884 9.9684757e-08 1.6813545e-07 9.6537148e-08 3.4381673e-08 -825.31884 0 Loop time of 1.44092 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.278319261 -825.318837753 -825.318837753 Force two-norm initial, final = 6.85283 2.61913e-10 Force max component initial, final = 6.60638 1.97813e-10 Final line search alpha, max atom move = 1 1.97813e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 71.25 Neigh | 0.22392 | 0.22392 | 0.22392 | 0.0 | 15.54 Comm | 0.057094 | 0.057094 | 0.057094 | 0.0 | 3.96 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.06 Other | | 0.1322 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322999 -825.77093 -825.77093 -2062.8074 239.71287 -126.32636 -6301.8088 -825.77093 0 323000 -825.77321 -825.77321 955.72636 1467.0795 1304.4539 95.645717 -825.77321 0 323100 -825.82216 -825.82216 127.47732 47.279625 32.437187 302.71514 -825.82216 0 323200 -825.8224 -825.8224 -36.461751 -22.216457 7.7298189 -94.898615 -825.8224 0 323300 -825.82241 -825.82241 1.0641318 4.7356687 -4.2662563 2.7229829 -825.82241 0 323400 -825.82242 -825.82242 0.026310846 0.029386101 0.060545315 -0.010998877 -825.82242 0 323500 -825.82242 -825.82242 0.03855673 0.038014116 0.092033595 -0.014377523 -825.82242 0 323600 -825.82242 -825.82242 0.0042114186 0.0016148728 -0.0013907159 0.012410099 -825.82242 0 323603 -825.82242 -825.82242 -0.0032578329 -0.0022689219 -0.0063065853 -0.0011979914 -825.82242 0 Loop time of 1.25115 on 1 procs for 604 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 = -825.770932832 -825.822415011 -825.822415011 Force two-norm initial, final = 7.68675 2.47403e-05 Force max component initial, final = 7.41463 7.41679e-06 Final line search alpha, max atom move = 1 7.41679e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86362 | 0.86362 | 0.86362 | 0.0 | 69.03 Neigh | 0.22099 | 0.22099 | 0.22099 | 0.0 | 17.66 Comm | 0.048113 | 0.048113 | 0.048113 | 0.0 | 3.85 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.05 Other | | 0.1176 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323603 -826.32037 -826.32037 -2200.0983 151.32116 -78.224498 -6673.3917 -826.32037 0 323700 -826.37938 -826.37938 -38.259204 -38.907867 -34.732042 -41.137704 -826.37938 0 323800 -826.38033 -826.38033 2.2950527 11.986695 2.6661063 -7.7676431 -826.38033 0 323900 -826.38033 -826.38033 -12.462399 -15.051467 -8.8467529 -13.488976 -826.38033 0 324000 -826.38033 -826.38033 -0.54540164 -1.4319546 -0.0023302932 -0.20191999 -826.38033 0 324100 -826.38034 -826.38034 -0.056793161 -0.065109194 -0.030059832 -0.075210456 -826.38034 0 324200 -826.38034 -826.38034 -0.020901714 0.0095859583 -0.032489329 -0.039801772 -826.38034 0 324300 -826.38034 -826.38034 -0.019614282 -0.0026722987 0.052251376 -0.10842192 -826.38034 0 324400 -826.38034 -826.38034 0.0040693228 0.0058961475 0.0018506885 0.0044611323 -826.38034 0 324500 -826.38034 -826.38034 5.5908549e-05 0.00013347956 3.2751427e-05 1.4946571e-06 -826.38034 0 324572 -826.38034 -826.38034 -2.4000919e-08 6.629752e-08 -1.23679e-07 -1.462128e-08 -826.38034 0 Loop time of 1.69532 on 1 procs for 969 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 = -826.320368461 -826.380335497 -826.380335497 Force two-norm initial, final = 8.14564 2.40088e-10 Force max component initial, final = 7.8477 1.45372e-10 Final line search alpha, max atom move = 1 1.45372e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2824 | 1.2824 | 1.2824 | 0.0 | 75.64 Neigh | 0.18602 | 0.18602 | 0.18602 | 0.0 | 10.97 Comm | 0.064922 | 0.064922 | 0.064922 | 0.0 | 3.83 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.1607 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 168 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 : 324572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324572 -826.90431 -826.90431 -2292.0512 3.016052 -47.251551 -6831.9181 -826.90431 0 324600 -826.96322 -826.96322 185.58065 78.09951 154.24889 324.39355 -826.96322 0 324700 -826.96833 -826.96833 -5.9749942 -5.7922897 13.266823 -25.399516 -826.96833 0 324800 -826.96844 -826.96844 -3.709029 -4.9428373 -1.0836759 -5.1005737 -826.96844 0 324900 -826.96845 -826.96845 -8.3511934 -26.379435 13.191451 -11.865596 -826.96845 0 325000 -826.96845 -826.96845 -0.58940038 -0.7807114 1.2487018 -2.2361915 -826.96845 0 325100 -826.96845 -826.96845 0.025989299 0.32778682 -0.052835691 -0.19698323 -826.96845 0 325200 -826.96845 -826.96845 -0.20516332 -0.19079904 -0.21208903 -0.21260187 -826.96845 0 325281 -826.96845 -826.96845 -0.01805398 -0.097408908 -0.12398499 0.16723196 -826.96845 0 Loop time of 1.39145 on 1 procs for 709 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 = -826.904305648 -826.968447448 -826.968447448 Force two-norm initial, final = 8.34128 0.000302981 Force max component initial, final = 8.02976 0.000196566 Final line search alpha, max atom move = 1 0.000196566 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97652 | 0.97652 | 0.97652 | 0.0 | 70.18 Neigh | 0.23062 | 0.23062 | 0.23062 | 0.0 | 16.57 Comm | 0.057607 | 0.057607 | 0.057607 | 0.0 | 4.14 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.06 Other | | 0.1257 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 200 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325281 -827.48422 -827.48422 -2241.1118 -245.18406 80.934071 -6559.0853 -827.48422 0 325300 -827.53484 -827.53484 -610.00251 -696.20786 858.17821 -1991.9779 -827.53484 0 325400 -827.54378 -827.54378 46.835467 12.501107 74.396323 53.608972 -827.54378 0 325500 -827.54387 -827.54387 4.221794 16.272141 -15.17623 11.569471 -827.54387 0 325600 -827.54388 -827.54388 -0.56032884 -0.28027378 -0.95565378 -0.44505896 -827.54388 0 325700 -827.54388 -827.54388 -0.87146457 -1.9883719 0.28114273 -0.90716453 -827.54388 0 325800 -827.54388 -827.54388 -0.0096965904 0.11088075 -0.2042099 0.064239379 -827.54388 0 325900 -827.54388 -827.54388 0.024958611 -0.17536394 0.10315643 0.14708335 -827.54388 0 326000 -827.54388 -827.54388 0.0012430314 0.00065276038 0.0025657238 0.00051060984 -827.54388 0 326100 -827.54388 -827.54388 -5.122933e-06 9.3362111e-05 -7.3794534e-05 -3.4936376e-05 -827.54388 0 326200 -827.54388 -827.54388 1.9122799e-08 7.801478e-08 -1.9924237e-08 -7.2214548e-10 -827.54388 0 326283 -827.54388 -827.54388 -1.5174122e-08 -2.6814477e-08 -2.2268141e-08 3.5602513e-09 -827.54388 0 Loop time of 1.80244 on 1 procs for 1002 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 = -827.484216841 -827.543879468 -827.543879468 Force two-norm initial, final = 8.01669 6.68379e-11 Force max component initial, final = 7.70489 3.1479e-11 Final line search alpha, max atom move = 1 3.1479e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3307 | 1.3307 | 1.3307 | 0.0 | 73.83 Neigh | 0.23283 | 0.23283 | 0.23283 | 0.0 | 12.92 Comm | 0.069366 | 0.069366 | 0.069366 | 0.0 | 3.85 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.06 Other | | 0.1682 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 210 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326283 -827.99793 -827.99793 -1984.1268 -543.94982 250.48372 -5658.9144 -827.99793 0 326300 -828.03505 -828.03505 -757.2464 -214.48712 -1758.9933 -298.25879 -828.03505 0 326400 -828.04163 -828.04163 58.239077 107.42046 -41.339041 108.63581 -828.04163 0 326500 -828.0419 -828.0419 -43.04621 -35.137233 -29.505717 -64.49568 -828.0419 0 326600 -828.04192 -828.04192 4.426329 0.56103893 4.3165519 8.4013962 -828.04192 0 326700 -828.04192 -828.04192 -1.34564 -1.6408005 -1.7080012 -0.68811821 -828.04192 0 326800 -828.04192 -828.04192 0.081050487 0.30039297 -0.05149604 -0.0057454684 -828.04192 0 326900 -828.04192 -828.04192 0.27969153 0.022683029 0.12160015 0.69479141 -828.04192 0 327000 -828.04192 -828.04192 0.2445724 0.56817316 0.40974862 -0.2442046 -828.04192 0 327100 -828.04192 -828.04192 0.0020684448 -0.029184048 0.0028850688 0.032504313 -828.04192 0 327143 -828.04192 -828.04192 -0.00025649674 -0.0019648021 -0.0012216534 0.0024169653 -828.04192 0 Loop time of 1.63011 on 1 procs for 860 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 = -827.997928554 -828.041924751 -828.041924751 Force two-norm initial, final = 6.94791 1.22279e-05 Force max component initial, final = 6.64407 3.13331e-06 Final line search alpha, max atom move = 1 3.13331e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1737 | 1.1737 | 1.1737 | 0.0 | 72.00 Neigh | 0.23973 | 0.23973 | 0.23973 | 0.0 | 14.71 Comm | 0.067415 | 0.067415 | 0.067415 | 0.0 | 4.14 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.06 Other | | 0.148 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 222 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327143 -828.36535 -828.36535 -1368.2452 -781.42457 551.3645 -3874.6755 -828.36535 0 327200 -828.38535 -828.38535 -161.15695 45.207892 -53.257319 -475.42143 -828.38535 0 327300 -828.38607 -828.38607 -56.922984 -81.304781 -24.036194 -65.427977 -828.38607 0 327400 -828.38608 -828.38608 1.2940619 2.6059232 -0.066366529 1.3426289 -828.38608 0 327500 -828.38608 -828.38608 0.35258802 0.069890914 0.29422376 0.69364938 -828.38608 0 327595 -828.38608 -828.38608 0.0043757646 -0.028307838 0.12170188 -0.080266746 -828.38608 0 Loop time of 0.978361 on 1 procs for 452 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 = -828.365353396 -828.386079881 -828.386079881 Force two-norm initial, final = 4.8711 0.000254234 Force max component initial, final = 4.54727 0.000142778 Final line search alpha, max atom move = 1 0.000142778 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61505 | 0.61505 | 0.61505 | 0.0 | 62.87 Neigh | 0.24336 | 0.24336 | 0.24336 | 0.0 | 24.87 Comm | 0.040488 | 0.040488 | 0.040488 | 0.0 | 4.14 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.05 Other | | 0.07884 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 209 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327595 -828.51707 -828.51707 -568.99395 -1060.9899 874.06839 -1520.0603 -828.51707 0 327600 -828.51921 -828.51921 -246.54972 -882.85995 -44.630749 187.84153 -828.51921 0 327700 -828.52024 -828.52024 -3.8446137 -17.277263 -5.8525165 11.595939 -828.52024 0 327800 -828.52026 -828.52026 -0.84293284 -2.6788167 -2.3752025 2.5252207 -828.52026 0 327900 -828.52026 -828.52026 0.054904131 -0.091745546 -0.16268701 0.41914495 -828.52026 0 328000 -828.52026 -828.52026 -0.0585312 -0.033424136 -0.027541029 -0.11462844 -828.52026 0 328100 -828.52026 -828.52026 -0.002345543 -0.0026758277 -0.0020831104 -0.0022776909 -828.52026 0 328200 -828.52026 -828.52026 -4.5854679e-05 -6.3027969e-05 -3.94623e-05 -3.5073767e-05 -828.52026 0 328239 -828.52026 -828.52026 2.8056941e-06 4.1875028e-06 3.5563183e-06 6.7326113e-07 -828.52026 0 Loop time of 1.16177 on 1 procs for 644 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 = -828.517072811 -828.520264689 -828.520264689 Force two-norm initial, final = 2.46214 1.06213e-08 Force max component initial, final = 1.78343 4.913e-09 Final line search alpha, max atom move = 1 4.913e-09 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88012 | 0.88012 | 0.88012 | 0.0 | 75.76 Neigh | 0.12521 | 0.12521 | 0.12521 | 0.0 | 10.78 Comm | 0.044625 | 0.044625 | 0.044625 | 0.0 | 3.84 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.06 Other | | 0.1109 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 116 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 : 328239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328239 -828.4395 -828.4395 316.88246 -1165.4362 1111.4149 1004.6686 -828.4395 0 328300 -828.44096 -828.44096 -30.515576 -34.581049 -74.442277 17.476598 -828.44096 0 328400 -828.441 -828.441 -1.0217621 -1.0729737 -2.3155765 0.32326389 -828.441 0 328500 -828.441 -828.441 -1.6160271 -5.2605877 -0.97846944 1.3909758 -828.441 0 328600 -828.441 -828.441 -0.84637148 1.1711601 -4.5605691 0.85029462 -828.441 0 328700 -828.441 -828.441 -0.20981143 -0.30719109 0.62801257 -0.95025575 -828.441 0 328714 -828.441 -828.441 -0.10142309 -0.18742626 -0.0043238112 -0.1125192 -828.441 0 Loop time of 0.919626 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.439496826 -828.440997211 -828.440997211 Force two-norm initial, final = 2.25397 0.000262337 Force max component initial, final = 1.36721 0.000219927 Final line search alpha, max atom move = 1 0.000219927 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67346 | 0.67346 | 0.67346 | 0.0 | 73.23 Neigh | 0.12185 | 0.12185 | 0.12185 | 0.0 | 13.25 Comm | 0.035765 | 0.035765 | 0.035765 | 0.0 | 3.89 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.06 Other | | 0.08787 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 102 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 : 328714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328714 -828.18618 -828.18618 1026.911 -1234.8693 1271.6438 3043.9584 -828.18618 0 328800 -828.19762 -828.19762 -0.90870239 75.31363 -33.077852 -44.961886 -828.19762 0 328900 -828.19778 -828.19778 -7.2770737 -12.318137 -4.1177401 -5.3953439 -828.19778 0 329000 -828.19779 -828.19779 -3.4199413 -2.3343726 -2.6692488 -5.2562025 -828.19779 0 329100 -828.19779 -828.19779 0.91609399 0.51587806 1.1310186 1.1013853 -828.19779 0 329200 -828.19779 -828.19779 -0.0037929664 -0.17637939 -0.11097586 0.27597635 -828.19779 0 329300 -828.19779 -828.19779 -0.00068119663 0.0033511571 0.00068710435 -0.0060818513 -828.19779 0 329400 -828.19779 -828.19779 -2.4074615e-05 9.1274007e-05 -7.6065622e-06 -0.00015589129 -828.19779 0 329480 -828.19779 -828.19779 2.84162e-09 -1.0957175e-07 7.2809751e-08 4.5286855e-08 -828.19779 0 Loop time of 1.49904 on 1 procs for 766 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 = -828.186177651 -828.197790788 -828.197790788 Force two-norm initial, final = 4.2682 2.64014e-10 Force max component initial, final = 3.57117 1.286e-10 Final line search alpha, max atom move = 1 1.286e-10 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1008 | 1.1008 | 1.1008 | 0.0 | 73.44 Neigh | 0.20119 | 0.20119 | 0.20119 | 0.0 | 13.42 Comm | 0.057116 | 0.057116 | 0.057116 | 0.0 | 3.81 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.06 Other | | 0.1388 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329480 -827.88114 -827.88114 1346.0793 280.00927 -25.992719 3784.2214 -827.88114 0 329500 -827.89581 -827.89581 473.47638 -40.143745 987.60351 472.96938 -827.89581 0 329600 -827.89809 -827.89809 -6.1947431 -9.0016729 -2.5671554 -7.015401 -827.89809 0 329700 -827.89811 -827.89811 -1.2182681 -0.75322487 3.9235224 -6.8251019 -827.89811 0 329800 -827.89811 -827.89811 -0.066539804 1.3996628 -0.96411595 -0.63516627 -827.89811 0 329900 -827.89811 -827.89811 0.00020617087 -0.0012358495 -0.00056749898 0.0024218611 -827.89811 0 329908 -827.89811 -827.89811 0.0041643172 -0.015512225 0.0094735013 0.018531675 -827.89811 0 Loop time of 0.948772 on 1 procs for 428 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 = -827.881135992 -827.898111138 -827.898111138 Force two-norm initial, final = 4.64131 3.06142e-05 Force max component initial, final = 4.44049 2.17443e-05 Final line search alpha, max atom move = 1 2.17443e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64308 | 0.64308 | 0.64308 | 0.0 | 67.78 Neigh | 0.18767 | 0.18767 | 0.18767 | 0.0 | 19.78 Comm | 0.037479 | 0.037479 | 0.037479 | 0.0 | 3.95 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.05 Other | | 0.0799 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329908 -827.50242 -827.50242 1678.3765 -975.53751 1131.876 4878.7909 -827.50242 0 330000 -827.52917 -827.52917 -16.443046 -22.025475 32.476432 -59.780095 -827.52917 0 330100 -827.52954 -827.52954 -1.5623135 -35.383122 -9.5396363 40.235818 -827.52954 0 330200 -827.52959 -827.52959 12.025668 22.334355 6.0500149 7.6926351 -827.52959 0 330300 -827.52959 -827.52959 -0.70029782 -3.4589145 0.69337855 0.66464245 -827.52959 0 330400 -827.52959 -827.52959 0.64011319 0.68379366 0.44369456 0.79285135 -827.52959 0 330500 -827.52959 -827.52959 0.001190175 0.0011252911 -0.00057968337 0.0030249174 -827.52959 0 330600 -827.52959 -827.52959 -5.654745e-05 0.00011360812 0.0003713261 -0.00065457658 -827.52959 0 330624 -827.52959 -827.52959 -0.0071074854 -0.0064449898 -0.0077013413 -0.0071761251 -827.52959 0 Loop time of 1.34169 on 1 procs for 716 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 = -827.502423136 -827.529594879 -827.529594879 Force two-norm initial, final = 6.21662 1.46038e-05 Force max component initial, final = 5.72633 9.04117e-06 Final line search alpha, max atom move = 1 9.04117e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98557 | 0.98557 | 0.98557 | 0.0 | 73.46 Neigh | 0.18475 | 0.18475 | 0.18475 | 0.0 | 13.77 Comm | 0.051555 | 0.051555 | 0.051555 | 0.0 | 3.84 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1188 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 165 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330624 -827.12093 -827.12093 1746.7767 -895.52023 1033.6225 5102.2279 -827.12093 0 330700 -827.14916 -827.14916 177.34948 247.40574 88.89997 195.74273 -827.14916 0 330800 -827.15001 -827.15001 -6.1708589 -10.386775 -5.3027752 -2.8230269 -827.15001 0 330900 -827.15003 -827.15003 -0.10315838 6.152537 1.1219926 -7.5840047 -827.15003 0 331000 -827.15003 -827.15003 -0.43029663 -0.62682343 -0.42496358 -0.23910287 -827.15003 0 331100 -827.15003 -827.15003 0.54470659 -0.22545087 0.87896873 0.98060193 -827.15003 0 331200 -827.15003 -827.15003 0.75139924 0.48885412 1.1346536 0.63069003 -827.15003 0 331300 -827.15003 -827.15003 -0.54941638 -0.85412842 -0.31347799 -0.48064274 -827.15003 0 331400 -827.15003 -827.15003 0.006085698 0.048951554 0.088922713 -0.11961717 -827.15003 0 331500 -827.15003 -827.15003 0.00019775128 0.00024522186 -0.0018214481 0.0021694801 -827.15003 0 331600 -827.15003 -827.15003 6.7872601e-06 -8.4854352e-06 -3.588743e-05 6.4734645e-05 -827.15003 0 331673 -827.15003 -827.15003 -5.0378998e-06 -2.8921401e-05 1.4194861e-05 -3.871592e-07 -827.15003 0 Loop time of 2.04604 on 1 procs for 1049 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 = -827.120929429 -827.150029511 -827.150029511 Force two-norm initial, final = 6.43809 3.93368e-08 Force max component initial, final = 5.99047 3.39721e-08 Final line search alpha, max atom move = 1 3.39721e-08 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5545 | 1.5545 | 1.5545 | 0.0 | 75.98 Neigh | 0.21538 | 0.21538 | 0.21538 | 0.0 | 10.53 Comm | 0.07277 | 0.07277 | 0.07277 | 0.0 | 3.56 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.06 Other | | 0.202 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 179 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 : 331673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331673 -826.77299 -826.77299 1620.4288 -793.33332 895.92916 4758.6907 -826.77299 0 331700 -826.79579 -826.79579 385.09424 216.23766 -301.76708 1240.8121 -826.79579 0 331800 -826.79812 -826.79812 -31.564587 37.575449 -63.556125 -68.713086 -826.79812 0 331900 -826.7982 -826.7982 -30.540921 3.8013192 -98.406551 2.9824693 -826.7982 0 332000 -826.7982 -826.7982 6.1574865 6.6455612 2.7534267 9.0734715 -826.7982 0 332100 -826.7982 -826.7982 -0.15615767 -0.11816443 -0.061702015 -0.28860658 -826.7982 0 332200 -826.7982 -826.7982 0.091961586 -0.0068500768 0.47029078 -0.18755594 -826.7982 0 332300 -826.7982 -826.7982 0.0085347935 0.022808762 0.0053973106 -0.002601692 -826.7982 0 332355 -826.7982 -826.7982 -0.00095108766 -8.1101371e-05 -0.00091131423 -0.0018608474 -826.7982 0 Loop time of 1.27803 on 1 procs for 682 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 = -826.772986278 -826.798204739 -826.798204739 Force two-norm initial, final = 5.98192 4.38751e-06 Force max component initial, final = 5.58902 2.18545e-06 Final line search alpha, max atom move = 1 2.18545e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93256 | 0.93256 | 0.93256 | 0.0 | 72.97 Neigh | 0.19685 | 0.19685 | 0.19685 | 0.0 | 15.40 Comm | 0.046477 | 0.046477 | 0.046477 | 0.0 | 3.64 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.1013 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 191 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332355 -826.47654 -826.47654 1402.5357 -643.96353 733.95037 4117.6201 -826.47654 0 332400 -826.49444 -826.49444 -158.00171 -17.258841 -248.82923 -207.91705 -826.49444 0 332500 -826.49538 -826.49538 -49.781901 -152.7957 21.297551 -17.84755 -826.49538 0 332600 -826.49539 -826.49539 0.67521571 2.478096 0.52448613 -0.976935 -826.49539 0 332700 -826.4954 -826.4954 1.0669533 2.6517339 -7.594093 8.1432189 -826.4954 0 332800 -826.4954 -826.4954 0.00086668274 0.30141691 -0.065739211 -0.23307765 -826.4954 0 332900 -826.4954 -826.4954 -0.044507284 0.0048584189 -0.041135481 -0.09724479 -826.4954 0 332938 -826.4954 -826.4954 0.019522978 0.021538933 -0.025474122 0.062504124 -826.4954 0 Loop time of 1.33138 on 1 procs for 583 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 = -826.476540138 -826.495395742 -826.495395742 Force two-norm initial, final = 5.15845 8.77694e-05 Force max component initial, final = 4.83764 7.34318e-05 Final line search alpha, max atom move = 1 7.34318e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86236 | 0.86236 | 0.86236 | 0.0 | 64.77 Neigh | 0.28323 | 0.28323 | 0.28323 | 0.0 | 21.27 Comm | 0.057457 | 0.057457 | 0.057457 | 0.0 | 4.32 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.05 Other | | 0.1275 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 163 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332938 -826.24112 -826.24112 1103.5723 -499.87988 550.6365 3259.9602 -826.24112 0 333000 -826.25292 -826.25292 16.663671 18.090382 -33.220188 65.120821 -826.25292 0 333100 -826.25329 -826.25329 12.308416 2.8091624 21.268001 12.848086 -826.25329 0 333200 -826.25329 -826.25329 -7.1762215 -5.7635261 -5.7442327 -10.020906 -826.25329 0 333300 -826.25329 -826.25329 0.19074367 -1.1814125 3.5748208 -1.8211773 -826.25329 0 333400 -826.25329 -826.25329 0.12113399 -0.16620436 -0.19701424 0.72662059 -826.25329 0 333500 -826.25329 -826.25329 0.0064777056 0.0085769879 0.010415118 0.00044101068 -826.25329 0 333600 -826.25329 -826.25329 0.006466554 0.0027071937 0.001174382 0.015518086 -826.25329 0 333700 -826.25329 -826.25329 -2.0189056e-06 4.2442637e-05 2.2655341e-05 -7.1154695e-05 -826.25329 0 333800 -826.25329 -826.25329 -1.6912065e-08 -2.1408639e-08 -3.397612e-08 4.6485628e-09 -826.25329 0 333809 -826.25329 -826.25329 9.240657e-09 -3.9781514e-09 6.2432007e-08 -3.0731885e-08 -826.25329 0 Loop time of 1.54803 on 1 procs for 871 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 = -826.241119732 -826.253293583 -826.253293583 Force two-norm initial, final = 4.07823 8.38914e-11 Force max component initial, final = 3.8311 7.33852e-11 Final line search alpha, max atom move = 1 7.33852e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1871 | 1.1871 | 1.1871 | 0.0 | 76.69 Neigh | 0.14761 | 0.14761 | 0.14761 | 0.0 | 9.54 Comm | 0.058132 | 0.058132 | 0.058132 | 0.0 | 3.76 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.06 Other | | 0.154 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 126 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 : 333809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333809 -826.0708 -826.0708 778.61768 -383.08101 384.48126 2334.4528 -826.0708 0 333900 -826.07705 -826.07705 2.888504 3.0823078 -12.737868 18.321073 -826.07705 0 334000 -826.07718 -826.07718 -1.5445174 -1.4212451 -2.3409487 -0.87135847 -826.07718 0 334100 -826.07718 -826.07718 -0.12011181 0.034494692 -0.64138414 0.24655401 -826.07718 0 334200 -826.07718 -826.07718 0.025422618 0.052285458 0.062974606 -0.038992209 -826.07718 0 334300 -826.07718 -826.07718 0.0047666316 0.0031190619 0.0046096258 0.0065712072 -826.07718 0 334400 -826.07718 -826.07718 0.00038015787 0.00059807734 -1.4832282e-05 0.00055722855 -826.07718 0 334500 -826.07718 -826.07718 9.3190356e-05 6.4091664e-05 0.00012774721 8.7732192e-05 -826.07718 0 334600 -826.07718 -826.07718 -2.6575643e-08 -5.7038615e-08 -1.7166302e-07 1.489747e-07 -826.07718 0 334618 -826.07718 -826.07718 -7.7030735e-09 -3.374468e-09 -3.778031e-09 -1.5956722e-08 -826.07718 0 Loop time of 1.50167 on 1 procs for 809 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 = -826.070796952 -826.077181257 -826.077181257 Force two-norm initial, final = 2.92514 4.37224e-11 Force max component initial, final = 2.74409 1.87565e-11 Final line search alpha, max atom move = 1 1.87565e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1307 | 1.1307 | 1.1307 | 0.0 | 75.29 Neigh | 0.1618 | 0.1618 | 0.1618 | 0.0 | 10.77 Comm | 0.055537 | 0.055537 | 0.055537 | 0.0 | 3.70 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.1526 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 123 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334618 -825.96725 -825.96725 490.91499 -209.18495 244.58211 1437.3478 -825.96725 0 334700 -825.96962 -825.96962 -8.0581706 -21.254485 -4.3400076 1.4199814 -825.96962 0 334800 -825.96967 -825.96967 1.6393486 0.93800762 2.1476941 1.832344 -825.96967 0 334900 -825.96967 -825.96967 -0.053267218 0.19287365 -0.35020309 -0.002472207 -825.96967 0 335000 -825.96967 -825.96967 0.021760984 0.036637126 0.04482624 -0.016180414 -825.96967 0 335100 -825.96967 -825.96967 -0.00025965415 0.0063474178 -0.0047482965 -0.0023780837 -825.96967 0 335200 -825.96967 -825.96967 -9.7286405e-05 0.0014536214 0.00071611109 -0.0024615918 -825.96967 0 335208 -825.96967 -825.96967 -5.8180086e-05 9.3249418e-05 -0.00046288654 0.00019509687 -825.96967 0 Loop time of 1.08754 on 1 procs for 590 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 = -825.967246767 -825.969670332 -825.969670332 Force two-norm initial, final = 1.79695 6.30344e-07 Force max component initial, final = 1.68985 5.44255e-07 Final line search alpha, max atom move = 1 5.44255e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82045 | 0.82045 | 0.82045 | 0.0 | 75.44 Neigh | 0.11043 | 0.11043 | 0.11043 | 0.0 | 10.15 Comm | 0.042935 | 0.042935 | 0.042935 | 0.0 | 3.95 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.06 Other | | 0.1129 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 97 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 : 335208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335208 -825.9308 -825.9308 170.55788 -95.877124 83.855253 523.6955 -825.9308 0 335300 -825.93112 -825.93112 3.6349468 2.14302 2.3447638 6.4170565 -825.93112 0 335400 -825.93112 -825.93112 1.4233523 1.6111449 1.8884521 0.77045982 -825.93112 0 335500 -825.93112 -825.93112 0.31993362 1.9387945 -1.3161497 0.33715602 -825.93112 0 335600 -825.93112 -825.93112 -0.10019538 -0.37945128 0.14377085 -0.064905699 -825.93112 0 335631 -825.93112 -825.93112 0.1858259 0.25607243 0.37797167 -0.076566405 -825.93112 0 Loop time of 0.798854 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 = -825.930797793 -825.931118432 -825.931118432 Force two-norm initial, final = 0.656715 0.000641893 Force max component initial, final = 0.61576 0.000444433 Final line search alpha, max atom move = 1 0.000444433 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59771 | 0.59771 | 0.59771 | 0.0 | 74.82 Neigh | 0.096722 | 0.096722 | 0.096722 | 0.0 | 12.11 Comm | 0.029886 | 0.029886 | 0.029886 | 0.0 | 3.74 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.07393 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 335631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335631 -825.96113 -825.96113 -143.04672 55.11583 -68.391418 -415.86457 -825.96113 0 335700 -825.96132 -825.96132 -3.3131578 -15.639825 -0.34529062 6.0456416 -825.96132 0 335800 -825.96132 -825.96132 -2.6413785 -4.0053874 -1.616894 -2.3018541 -825.96132 0 335900 -825.96132 -825.96132 0.39791849 0.25712374 0.77799789 0.15863384 -825.96132 0 336000 -825.96132 -825.96132 -0.082230191 -0.18789586 0.19317723 -0.25197194 -825.96132 0 336100 -825.96132 -825.96132 0.024954264 -0.014239572 0.039318091 0.049784273 -825.96132 0 336200 -825.96132 -825.96132 0.064600474 0.015418879 0.086756185 0.091626358 -825.96132 0 336276 -825.96132 -825.96132 0.0070785729 0.0096930732 0.010365494 0.0011771513 -825.96132 0 Loop time of 1.2149 on 1 procs for 645 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 = -825.961134088 -825.96132183 -825.96132183 Force two-norm initial, final = 0.515897 3.92775e-05 Force max component initial, final = 0.488991 1.21878e-05 Final line search alpha, max atom move = 1 1.21878e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96833 | 0.96833 | 0.96833 | 0.0 | 79.70 Neigh | 0.085642 | 0.085642 | 0.085642 | 0.0 | 7.05 Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 3.65 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.06 Other | | 0.1157 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 336276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336276 -826.05854 -826.05854 -397.18836 224.67982 -198.97795 -1217.2669 -826.05854 0 336300 -826.06024 -826.06024 -10.175728 11.171082 42.536167 -84.234435 -826.06024 0 336400 -826.06046 -826.06046 -14.149332 -27.090664 -9.8800727 -5.4772583 -826.06046 0 336500 -826.06047 -826.06047 2.9862642 2.5309562 3.8342604 2.593576 -826.06047 0 336600 -826.06047 -826.06047 -0.20106628 -0.11306457 -0.5706077 0.080473425 -826.06047 0 336700 -826.06047 -826.06047 -0.019411861 -0.085505796 -0.05818129 0.085451501 -826.06047 0 336800 -826.06047 -826.06047 -0.020770252 -0.0062053675 -0.0057065403 -0.050398848 -826.06047 0 336892 -826.06047 -826.06047 3.8434784e-05 -0.00020924295 -4.9163015e-05 0.00037371032 -826.06047 0 Loop time of 1.21044 on 1 procs for 616 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 = -826.058540124 -826.060466825 -826.060466825 Force two-norm initial, final = 1.53173 8.99882e-07 Force max component initial, final = 1.43127 4.39414e-07 Final line search alpha, max atom move = 1 4.39414e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90993 | 0.90993 | 0.90993 | 0.0 | 75.17 Neigh | 0.14146 | 0.14146 | 0.14146 | 0.0 | 11.69 Comm | 0.050889 | 0.050889 | 0.050889 | 0.0 | 4.20 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.06 Other | | 0.1073 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336892 -826.22258 -826.22258 -672.68391 348.73521 -319.15734 -2047.6296 -826.22258 0 336900 -826.22637 -826.22637 420.44075 389.71653 646.28743 225.3183 -826.22637 0 337000 -826.228 -826.228 57.022126 104.36094 72.043417 -5.3379796 -826.228 0 337100 -826.22802 -826.22802 -0.016838039 -0.45706708 -0.1705157 0.57706866 -826.22802 0 337200 -826.22802 -826.22802 -0.25740037 -5.8856479 3.8559707 1.2574761 -826.22802 0 337300 -826.22802 -826.22802 -0.098116636 -0.11946693 -0.12041717 -0.054465809 -826.22802 0 337400 -826.22802 -826.22802 -0.0071553333 -0.0080248537 -0.0065158593 -0.006925287 -826.22802 0 337500 -826.22802 -826.22802 -0.0078648076 -0.0081010709 -0.0099955842 -0.0054977677 -826.22802 0 337600 -826.22802 -826.22802 0.00047675893 -0.00026325825 -0.00092625211 0.0026197872 -826.22802 0 337700 -826.22802 -826.22802 4.0680455e-09 -1.7609577e-07 2.0872537e-07 -2.0425464e-08 -826.22802 0 337719 -826.22802 -826.22802 -6.4814543e-08 -3.4506733e-07 1.9836312e-07 -4.7739418e-08 -826.22802 0 Loop time of 1.50663 on 1 procs for 827 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 = -826.222576109 -826.228021803 -826.228021803 Force two-norm initial, final = 2.56641 4.87439e-10 Force max component initial, final = 2.40738 4.05618e-10 Final line search alpha, max atom move = 1 4.05618e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 77.76 Neigh | 0.14162 | 0.14162 | 0.14162 | 0.0 | 9.40 Comm | 0.054981 | 0.054981 | 0.054981 | 0.0 | 3.65 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.06 Other | | 0.1374 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337719 -826.45158 -826.45158 -957.48599 458.20367 -446.19223 -2884.4694 -826.45158 0 337800 -826.46186 -826.46186 -10.902312 -37.138571 6.0992013 -1.667566 -826.46186 0 337900 -826.4621 -826.4621 -3.9230578 -1.3299163 -9.9437352 -0.49552205 -826.4621 0 338000 -826.46211 -826.46211 -1.0002807 0.17407509 -3.9752183 0.80030101 -826.46211 0 338100 -826.46211 -826.46211 0.31171357 0.95427243 2.0925407 -2.1116724 -826.46211 0 338200 -826.46211 -826.46211 -0.07659674 -0.17493156 0.036892907 -0.091751564 -826.46211 0 338300 -826.46211 -826.46211 -0.0020967266 -0.0032391877 -0.0053394649 0.0022884727 -826.46211 0 338400 -826.46211 -826.46211 -7.6948178e-05 0.00011179192 -0.00012770004 -0.00021493641 -826.46211 0 338500 -826.46211 -826.46211 1.3607559e-08 1.5208443e-08 -1.1508527e-08 3.7122763e-08 -826.46211 0 338563 -826.46211 -826.46211 2.660521e-08 2.8088411e-08 4.3039326e-08 8.6878917e-09 -826.46211 0 Loop time of 1.502 on 1 procs for 844 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 = -826.451583603 -826.462107352 -826.462107352 Force two-norm initial, final = 3.60245 1.02993e-10 Force max component initial, final = 3.39071 5.05829e-11 Final line search alpha, max atom move = 1 5.05829e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.125 | 1.125 | 1.125 | 0.0 | 74.90 Neigh | 0.17835 | 0.17835 | 0.17835 | 0.0 | 11.87 Comm | 0.056875 | 0.056875 | 0.056875 | 0.0 | 3.79 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.06 Other | | 0.1407 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 148 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 : 338563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338563 -826.7411 -826.7411 -1228.4372 549.49373 -627.75876 -3607.0465 -826.7411 0 338600 -826.75662 -826.75662 82.958023 42.77432 -102.07688 308.17663 -826.75662 0 338700 -826.75763 -826.75763 -14.425731 -15.864826 -14.227251 -13.185115 -826.75763 0 338800 -826.7577 -826.7577 -0.20836162 -0.1442088 0.36211951 -0.84299557 -826.7577 0 338900 -826.75771 -826.75771 -2.1147753 -3.4763004 4.1321015 -7.0001268 -826.75771 0 339000 -826.75771 -826.75771 -0.10048356 -0.35379574 0.83271481 -0.78036975 -826.75771 0 339100 -826.75771 -826.75771 0.094828745 0.088129633 0.16089026 0.035466337 -826.75771 0 339200 -826.75771 -826.75771 0.0080198466 0.03514219 0.011917221 -0.022999872 -826.75771 0 339300 -826.75771 -826.75771 -0.0025202543 -0.0004241925 -0.0036149304 -0.0035216399 -826.75771 0 339400 -826.75771 -826.75771 -1.7318062e-05 7.6466235e-06 -3.8407757e-05 -2.1193053e-05 -826.75771 0 339500 -826.75771 -826.75771 1.2808879e-06 1.3560711e-06 1.1222657e-06 1.3643267e-06 -826.75771 0 339545 -826.75771 -826.75771 -3.9155987e-07 -3.318655e-07 -2.9857578e-07 -5.4423833e-07 -826.75771 0 Loop time of 1.78473 on 1 procs for 982 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 = -826.741101701 -826.75770787 -826.75770787 Force two-norm initial, final = 4.51166 8.28139e-10 Force max component initial, final = 4.23917 6.3963e-10 Final line search alpha, max atom move = 1 6.3963e-10 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3113 | 1.3113 | 1.3113 | 0.0 | 73.47 Neigh | 0.23963 | 0.23963 | 0.23963 | 0.0 | 13.43 Comm | 0.069148 | 0.069148 | 0.069148 | 0.0 | 3.87 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.01 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.06 Other | | 0.1634 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 218 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339545 -827.08213 -827.08213 -1409.5525 672.95065 -757.87476 -4143.7334 -827.08213 0 339600 -827.1037 -827.1037 -281.20302 -565.95142 -123.14653 -154.5111 -827.1037 0 339700 -827.10451 -827.10451 -5.1554589 4.4775775 -13.074156 -6.869798 -827.10451 0 339800 -827.10453 -827.10453 2.0565217 0.4703508 1.1240885 4.5751259 -827.10453 0 339900 -827.10453 -827.10453 -0.56898438 0.77763281 -1.9893037 -0.49528228 -827.10453 0 340000 -827.10453 -827.10453 -0.55654876 -1.1609053 0.06358759 -0.57232853 -827.10453 0 340100 -827.10453 -827.10453 -0.1149132 -0.19901851 -0.053485538 -0.092235548 -827.10453 0 340200 -827.10453 -827.10453 -0.25544718 -0.3845322 0.034324772 -0.41613412 -827.10453 0 340300 -827.10453 -827.10453 -0.16938332 -0.10520006 -0.20132383 -0.20162606 -827.10453 0 340358 -827.10453 -827.10453 -0.055476421 -0.029722432 -0.15025927 0.013552441 -827.10453 0 Loop time of 1.47639 on 1 procs for 813 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 = -827.082129141 -827.104530347 -827.104530347 Force two-norm initial, final = 5.1989 0.000234443 Force max component initial, final = 4.86855 0.000176496 Final line search alpha, max atom move = 1 0.000176496 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.102 | 1.102 | 1.102 | 0.0 | 74.64 Neigh | 0.1782 | 0.1782 | 0.1782 | 0.0 | 12.07 Comm | 0.055923 | 0.055923 | 0.055923 | 0.0 | 3.79 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.1392 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 340358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340358 -827.4567 -827.4567 -1547.3512 754.94413 -882.79111 -4514.2066 -827.4567 0 340400 -827.4812 -827.4812 -150.6569 -109.16172 -295.86203 -46.946955 -827.4812 0 340500 -827.48311 -827.48311 -8.1468872 -0.2672602 -5.2695095 -18.903892 -827.48311 0 340600 -827.48313 -827.48313 4.2500081 1.2105342 6.7315266 4.8079634 -827.48313 0 340700 -827.48314 -827.48314 -2.10406 0.94365567 -2.794329 -4.4615068 -827.48314 0 340800 -827.48314 -827.48314 0.14654806 0.23568116 0.10611868 0.097844354 -827.48314 0 340869 -827.48314 -827.48314 -0.093261047 -0.085770837 -0.11264989 -0.081362416 -827.48314 0 Loop time of 1.03104 on 1 procs for 511 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 = -827.456704008 -827.483137173 -827.483137173 Force two-norm initial, final = 5.67473 0.000255458 Force max component initial, final = 5.30215 0.000132277 Final line search alpha, max atom move = 1 0.000132277 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72765 | 0.72765 | 0.72765 | 0.0 | 70.57 Neigh | 0.17256 | 0.17256 | 0.17256 | 0.0 | 16.74 Comm | 0.03967 | 0.03967 | 0.03967 | 0.0 | 3.85 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.05 Other | | 0.09048 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 144 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 : 340869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340869 -827.83195 -827.83195 -1497.7534 860.07403 -996.29266 -4357.0414 -827.83195 0 340900 -827.85505 -827.85505 -44.601774 76.5588 -18.853076 -191.51105 -827.85505 0 341000 -827.85741 -827.85741 -9.2455047 -7.991919 -12.656638 -7.0879575 -827.85741 0 341100 -827.85742 -827.85742 -1.9968095 11.709963 -8.9719138 -8.7284779 -827.85742 0 341200 -827.85743 -827.85743 2.940142 2.1330118 4.9481376 1.7392767 -827.85743 0 341300 -827.85743 -827.85743 0.10216717 0.11769269 0.54993061 -0.3611218 -827.85743 0 341400 -827.85743 -827.85743 -0.15849766 0.33319911 -0.94936468 0.14067261 -827.85743 0 341500 -827.85743 -827.85743 0.052673919 0.043393765 0.085306756 0.029321236 -827.85743 0 341600 -827.85743 -827.85743 -0.050856749 -0.0076471733 -0.089533834 -0.055389241 -827.85743 0 341700 -827.85743 -827.85743 -1.1669095e-05 1.428668e-05 -6.7024293e-06 -4.2591536e-05 -827.85743 0 341800 -827.85743 -827.85743 -1.9585201e-07 -4.5496556e-07 7.1393368e-08 -2.0398385e-07 -827.85743 0 341897 -827.85743 -827.85743 4.6436331e-08 4.8935562e-08 6.6425038e-08 2.3948394e-08 -827.85743 0 Loop time of 2.35699 on 1 procs for 1028 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 = -827.831945418 -827.857427472 -827.857427472 Force two-norm initial, final = 5.54312 1.12942e-10 Force max component initial, final = 5.11582 7.79755e-11 Final line search alpha, max atom move = 1 7.79755e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8727 | 1.8727 | 1.8727 | 0.0 | 79.45 Neigh | 0.19571 | 0.19571 | 0.19571 | 0.0 | 8.30 Comm | 0.0745 | 0.0745 | 0.0745 | 0.0 | 3.16 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.01 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.05 Other | | 0.2127 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 164 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341897 -828.15373 -828.15373 -1269.3828 902.715 -1012.3994 -3698.4641 -828.15373 0 341900 -828.15595 -828.15595 464.74505 -2472.1687 1425.6589 2440.745 -828.15595 0 342000 -828.17188 -828.17188 -35.024058 42.828857 18.173303 -166.07433 -828.17188 0 342100 -828.17197 -828.17197 -1.8404129 -11.351275 9.0812654 -3.2512296 -828.17197 0 342200 -828.17197 -828.17197 -0.52573955 -0.44602537 -0.55978978 -0.5714035 -828.17197 0 342300 -828.17197 -828.17197 0.27848239 2.9212314 -1.2125422 -0.87324199 -828.17197 0 342400 -828.17197 -828.17197 -0.0049882825 -0.011378343 -0.0092287912 0.0056422868 -828.17197 0 342500 -828.17197 -828.17197 -0.0052303093 -0.045563051 0.010709284 0.019162839 -828.17197 0 342600 -828.17197 -828.17197 -0.0020772671 -0.0071707763 -0.00070833163 0.0016473067 -828.17197 0 342700 -828.17197 -828.17197 9.2421617e-06 5.2620997e-05 -2.6119063e-05 1.2245515e-06 -828.17197 0 342800 -828.17197 -828.17197 -8.377689e-09 6.8659141e-09 1.1796817e-09 -3.3178663e-08 -828.17197 0 342900 -828.17197 -828.17197 -1.2181353e-08 -1.2740658e-08 -3.0313219e-09 -2.0772079e-08 -828.17197 0 342923 -828.17197 -828.17197 -6.1148618e-08 1.049544e-08 -1.3929228e-07 -5.4649015e-08 -828.17197 0 Loop time of 1.7942 on 1 procs for 1026 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 = -828.153734508 -828.171971162 -828.171971162 Force two-norm initial, final = 4.78978 1.7923e-10 Force max component initial, final = 4.34116 1.63474e-10 Final line search alpha, max atom move = 1 1.63474e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3657 | 1.3657 | 1.3657 | 0.0 | 76.12 Neigh | 0.18502 | 0.18502 | 0.18502 | 0.0 | 10.31 Comm | 0.0687 | 0.0687 | 0.0687 | 0.0 | 3.83 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.06 Other | | 0.1734 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 179 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342923 -828.34917 -828.34917 -727.78191 953.13367 -960.188 -2176.2914 -828.34917 0 343000 -828.35552 -828.35552 -29.172973 -63.024521 22.228716 -46.723115 -828.35552 0 343100 -828.35567 -828.35567 -2.4191584 -3.4493765 1.6020991 -5.4101979 -828.35567 0 343200 -828.35567 -828.35567 1.6650218 -10.215029 -0.095536746 15.305631 -828.35567 0 343300 -828.35567 -828.35567 0.46397632 0.90083228 0.58635072 -0.095254049 -828.35567 0 343400 -828.35567 -828.35567 -0.0084687173 -0.013318483 0.0023148206 -0.01440249 -828.35567 0 343500 -828.35567 -828.35567 0.02717504 0.0030095218 0.022422965 0.056092634 -828.35567 0 343600 -828.35567 -828.35567 -0.012979876 -0.0039036257 -0.017163082 -0.017872922 -828.35567 0 343700 -828.35567 -828.35567 -0.00019489572 0.00036570122 0.00064167538 -0.0015920638 -828.35567 0 343728 -828.35567 -828.35567 -2.3303835e-06 -2.1392993e-06 -4.5269068e-06 -3.2494432e-07 -828.35567 0 Loop time of 1.38157 on 1 procs for 805 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 = -828.349166123 -828.35567199 -828.35567199 Force two-norm initial, final = 3.0997 3.5491e-08 Force max component initial, final = 2.5538 8.65417e-09 Final line search alpha, max atom move = 1 8.65417e-09 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0517 | 1.0517 | 1.0517 | 0.0 | 76.12 Neigh | 0.14751 | 0.14751 | 0.14751 | 0.0 | 10.68 Comm | 0.052191 | 0.052191 | 0.052191 | 0.0 | 3.78 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1292 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 137 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343728 -828.34385 -828.34385 65.927865 915.09672 -807.12714 89.814013 -828.34385 0 343800 -828.34397 -828.34397 -0.98260897 -3.1844161 -0.54350493 0.78009415 -828.34397 0 343900 -828.34397 -828.34397 -0.18803263 -0.16730003 -0.12847153 -0.26832635 -828.34397 0 344000 -828.34397 -828.34397 0.002458852 0.0045896596 0.0059961186 -0.0032092221 -828.34397 0 344093 -828.34397 -828.34397 -0.00040406055 -0.00024609073 -0.00054619714 -0.00041989379 -828.34397 0 Loop time of 0.564092 on 1 procs for 365 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.343847903 -828.343974665 -828.343974665 Force two-norm initial, final = 1.43583 8.59598e-07 Force max component initial, final = 1.07368 6.4093e-07 Final line search alpha, max atom move = 1 6.4093e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45567 | 0.45567 | 0.45567 | 0.0 | 80.78 Neigh | 0.034287 | 0.034287 | 0.034287 | 0.0 | 6.08 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 3.70 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.06 Other | | 0.05283 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 344093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344093 -828.10427 -828.10427 1020.0209 798.91525 -579.91826 2841.0658 -828.10427 0 344100 -828.11079 -828.11079 214.50326 249.66992 150.57709 243.26277 -828.11079 0 344200 -828.11401 -828.11401 -42.138521 -13.790522 -57.199886 -55.425156 -828.11401 0 344300 -828.11404 -828.11404 4.90504 -6.4635957 4.3412698 16.837446 -828.11404 0 344400 -828.11404 -828.11404 -2.0269913 2.016093 -2.1212925 -5.9757745 -828.11404 0 344500 -828.11404 -828.11404 -0.4680163 -0.85325296 -0.094499435 -0.45629651 -828.11404 0 344600 -828.11404 -828.11404 0.039024586 0.12699421 -0.072696208 0.062775754 -828.11404 0 344700 -828.11404 -828.11404 0.024637207 0.070535035 0.0098881504 -0.0065115653 -828.11404 0 344731 -828.11404 -828.11404 -0.11508931 -0.16430328 -0.037277308 -0.14368736 -828.11404 0 Loop time of 1.14168 on 1 procs for 638 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 = -828.10427318 -828.114041512 -828.114041512 Force two-norm initial, final = 3.6624 0.000333208 Force max component initial, final = 3.33345 0.000192809 Final line search alpha, max atom move = 1 0.000192809 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83381 | 0.83381 | 0.83381 | 0.0 | 73.03 Neigh | 0.14583 | 0.14583 | 0.14583 | 0.0 | 12.77 Comm | 0.050979 | 0.050979 | 0.050979 | 0.0 | 4.47 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.1103 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 143 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344731 -827.66755 -827.66755 1873.0016 547.68054 -304.24368 5375.568 -827.66755 0 344800 -827.69993 -827.69993 93.934188 30.029531 -4.4810227 256.25406 -827.69993 0 344900 -827.70074 -827.70074 -5.9167637 -5.366919 -4.6757191 -7.707653 -827.70074 0 345000 -827.70079 -827.70079 6.6350228 -7.2552612 19.961693 7.1986361 -827.70079 0 345100 -827.70079 -827.70079 -0.038017778 0.30897488 -0.394884 -0.028144212 -827.70079 0 345200 -827.70079 -827.70079 0.051673879 -0.060448714 -0.17073165 0.386202 -827.70079 0 345300 -827.70079 -827.70079 0.49189978 0.42177122 0.57713167 0.47679645 -827.70079 0 345400 -827.70079 -827.70079 -0.010525685 -0.050371147 -0.062052631 0.080846722 -827.70079 0 345500 -827.70079 -827.70079 -0.0074806554 0.015878866 -0.016032418 -0.022288414 -827.70079 0 345600 -827.70079 -827.70079 2.0127959e-05 2.226463e-05 -2.6796524e-05 6.491577e-05 -827.70079 0 345700 -827.70079 -827.70079 3.480788e-08 3.5443748e-07 1.0237863e-07 -3.5239247e-07 -827.70079 0 345758 -827.70079 -827.70079 7.4515544e-08 1.3955015e-07 2.2590788e-08 6.1405691e-08 -827.70079 0 Loop time of 1.78909 on 1 procs for 1027 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 = -827.667551572 -827.700791757 -827.700791757 Force two-norm initial, final = 6.6162 1.83674e-10 Force max component initial, final = 6.30838 1.63832e-10 Final line search alpha, max atom move = 1 1.63832e-10 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3117 | 1.3117 | 1.3117 | 0.0 | 73.32 Neigh | 0.25028 | 0.25028 | 0.25028 | 0.0 | 13.99 Comm | 0.06904 | 0.06904 | 0.06904 | 0.0 | 3.86 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.06 Other | | 0.1568 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 235 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345758 -827.11892 -827.11892 2475.0804 279.99575 -75.656842 7220.9022 -827.11892 0 345800 -827.17287 -827.17287 -359.09677 -110.13435 -29.277595 -937.87837 -827.17287 0 345900 -827.17525 -827.17525 32.589101 19.110438 29.66019 48.996674 -827.17525 0 346000 -827.17534 -827.17534 6.6925147 -3.7409733 10.570675 13.247843 -827.17534 0 346100 -827.17535 -827.17535 4.092573 2.6231423 -2.2303252 11.884902 -827.17535 0 346200 -827.17535 -827.17535 0.090273126 0.17573138 0.055400644 0.039687358 -827.17535 0 346300 -827.17535 -827.17535 0.29974652 0.10522208 0.59098232 0.20303517 -827.17535 0 346400 -827.17535 -827.17535 0.091334424 0.039230598 0.17751125 0.057261421 -827.17535 0 346500 -827.17535 -827.17535 0.0070323372 0.0056851652 0.0076056453 0.0078062012 -827.17535 0 346600 -827.17535 -827.17535 2.6148319e-06 3.5358096e-06 -1.7864266e-06 6.0951128e-06 -827.17535 0 346700 -827.17535 -827.17535 1.4202668e-07 1.9485334e-07 -1.1331783e-08 2.4255849e-07 -827.17535 0 346800 -827.17535 -827.17535 -5.8280072e-08 -8.0144553e-08 -1.9396547e-08 -7.5299116e-08 -827.17535 0 346866 -827.17535 -827.17535 -4.4631211e-09 -3.0145611e-09 -2.1408787e-09 -8.2339237e-09 -827.17535 0 Loop time of 2.11838 on 1 procs for 1108 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 = -827.118917476 -827.175349817 -827.175349817 Force two-norm initial, final = 8.82959 1.59238e-11 Force max component initial, final = 8.47685 9.66525e-12 Final line search alpha, max atom move = 1 9.66525e-12 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6102 | 1.6102 | 1.6102 | 0.0 | 76.01 Neigh | 0.2265 | 0.2265 | 0.2265 | 0.0 | 10.69 Comm | 0.083438 | 0.083438 | 0.083438 | 0.0 | 3.94 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.05 Other | | 0.1968 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 197 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346866 -826.54233 -826.54233 2686.9174 -26.421864 90.803642 7996.3703 -826.54233 0 346900 -826.60599 -826.60599 -118.90228 -161.62982 -153.96715 -41.109873 -826.60599 0 347000 -826.60975 -826.60975 -317.92748 -196.6247 52.067031 -809.22476 -826.60975 0 347100 -826.60988 -826.60988 17.410338 44.499794 -8.8543845 16.585606 -826.60988 0 347200 -826.60989 -826.60989 0.61350171 0.82248005 0.28200488 0.73602021 -826.60989 0 347300 -826.60989 -826.60989 -0.086836429 -1.3236254 0.77213405 0.29098205 -826.60989 0 347400 -826.60989 -826.60989 -0.071391374 -0.011823693 -0.090506591 -0.11184384 -826.60989 0 347500 -826.60989 -826.60989 -0.013522027 -0.015753128 -0.0015197976 -0.023293154 -826.60989 0 347600 -826.60989 -826.60989 0.0055836012 -0.0062835759 0.0099886654 0.013045714 -826.60989 0 347700 -826.60989 -826.60989 -7.0294378e-06 5.3054517e-05 4.8167361e-05 -0.00012231019 -826.60989 0 347800 -826.60989 -826.60989 2.8746118e-07 -7.0073147e-07 1.2051617e-06 3.5795333e-07 -826.60989 0 347900 -826.60989 -826.60989 -1.4694673e-08 -2.0298741e-08 -3.1490182e-08 7.7049035e-09 -826.60989 0 347987 -826.60989 -826.60989 5.7004423e-09 4.5936469e-09 2.4861663e-08 -1.2353983e-08 -826.60989 0 Loop time of 1.9814 on 1 procs for 1121 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 = -826.542329593 -826.609887733 -826.609887733 Force two-norm initial, final = 9.77148 3.46839e-11 Force max component initial, final = 9.39152 2.92128e-11 Final line search alpha, max atom move = 1 2.92128e-11 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5008 | 1.5008 | 1.5008 | 0.0 | 75.74 Neigh | 0.22924 | 0.22924 | 0.22924 | 0.0 | 11.57 Comm | 0.072201 | 0.072201 | 0.072201 | 0.0 | 3.64 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.06 Other | | 0.1777 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 197 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347987 -825.98977 -825.98977 2673.0361 -206.74101 170.88837 8054.961 -825.98977 0 348000 -826.04422 -826.04422 371.75841 331.81803 219.78485 563.67237 -826.04422 0 348100 -826.05653 -826.05653 -48.516742 -40.795565 -9.0534129 -95.701248 -826.05653 0 348200 -826.05689 -826.05689 -25.726891 -42.223746 -33.558912 -1.3980145 -826.05689 0 348300 -826.0569 -826.0569 4.3115468 0.020009428 5.216773 7.697858 -826.0569 0 348400 -826.0569 -826.0569 -1.3061388 -2.2717185 -0.2665093 -1.3801888 -826.0569 0 348500 -826.0569 -826.0569 -0.28680403 -0.44874289 -0.15366523 -0.25800398 -826.0569 0 348600 -826.0569 -826.0569 -0.020634784 -0.019461059 -0.022932347 -0.019510947 -826.0569 0 348700 -826.0569 -826.0569 1.5223834e-05 -1.7604238e-05 -0.00016360906 0.00022688481 -826.0569 0 348800 -826.0569 -826.0569 -1.245986e-07 -3.0554648e-07 -4.9356067e-07 4.2531137e-07 -826.0569 0 348845 -826.0569 -826.0569 -3.3210997e-08 -5.1688431e-08 -2.1890791e-08 -2.6053768e-08 -826.0569 0 Loop time of 1.57296 on 1 procs for 858 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 = -825.989769091 -826.056899554 -826.056899554 Force two-norm initial, final = 9.84115 8.24792e-11 Force max component initial, final = 9.46518 6.07769e-11 Final line search alpha, max atom move = 1 6.07769e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 70.93 Neigh | 0.2555 | 0.2555 | 0.2555 | 0.0 | 16.24 Comm | 0.062536 | 0.062536 | 0.062536 | 0.0 | 3.98 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.06 Other | | 0.1382 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 248 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348845 -825.48872 -825.48872 2478.4796 -341.4229 202.2643 7574.5974 -825.48872 0 348900 -825.54508 -825.54508 262.18043 141.44813 -12.632688 657.72583 -825.54508 0 349000 -825.54734 -825.54734 9.8216501 9.8428466 10.140828 9.4812757 -825.54734 0 349100 -825.54745 -825.54745 -18.635716 -6.3654647 -15.603583 -33.938101 -825.54745 0 349200 -825.54746 -825.54746 -1.1891914 -1.294242 -1.6504494 -0.62288287 -825.54746 0 349300 -825.54746 -825.54746 -1.1064259 -0.85565779 2.7221985 -5.1858185 -825.54746 0 349400 -825.54746 -825.54746 2.6652036 3.2406149 1.8470597 2.9079361 -825.54746 0 349500 -825.54746 -825.54746 0.082623033 0.15278101 -0.051776336 0.14686442 -825.54746 0 349600 -825.54746 -825.54746 -4.1202714e-06 -3.5407726e-05 -4.2905641e-05 6.5952553e-05 -825.54746 0 349700 -825.54746 -825.54746 2.9379127e-08 2.5605834e-07 6.4429202e-09 -1.7436388e-07 -825.54746 0 349714 -825.54746 -825.54746 -6.5469946e-08 -1.2217203e-07 -2.1379705e-08 -5.2858104e-08 -825.54746 0 Loop time of 1.58585 on 1 procs for 869 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 = -825.488718358 -825.547458556 -825.547458556 Force two-norm initial, final = 9.25625 1.61683e-10 Force max component initial, final = 8.90544 1.43725e-10 Final line search alpha, max atom move = 1 1.43725e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1209 | 1.1209 | 1.1209 | 0.0 | 70.68 Neigh | 0.25671 | 0.25671 | 0.25671 | 0.0 | 16.19 Comm | 0.06202 | 0.06202 | 0.06202 | 0.0 | 3.91 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.06 Other | | 0.1451 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59521 ave 59521 max 59521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59521 Ave neighs/atom = 513.112 Neighbor list builds = 215 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349714 -825.05144 -825.05144 2215.0673 -398.26219 213.49612 6829.9679 -825.05144 0 349800 -825.09835 -825.09835 -0.13804512 -107.59989 74.487594 32.698157 -825.09835 0 349900 -825.09871 -825.09871 -35.819399 -98.0516 -44.91496 35.508362 -825.09871 0 350000 -825.09872 -825.09872 -9.8183373 -12.559415 -10.550192 -6.345405 -825.09872 0 350100 -825.09872 -825.09872 1.2481436 1.139453 2.2972181 0.30775962 -825.09872 0 350200 -825.09872 -825.09872 -1.0304621 -1.780215 1.4668801 -2.7780514 -825.09872 0 350300 -825.09872 -825.09872 -0.08941865 0.15008174 -0.30010534 -0.11823235 -825.09872 0 350400 -825.09872 -825.09872 -0.066536674 -0.034899073 0.001093813 -0.16580476 -825.09872 0 350500 -825.09872 -825.09872 -0.0026581491 -0.0026559672 -0.0025116122 -0.002806868 -825.09872 0 350526 -825.09872 -825.09872 -0.00060796171 -0.00014273782 0.00012034374 -0.001801491 -825.09872 0 Loop time of 1.37791 on 1 procs for 812 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 = -825.051438929 -825.098717122 -825.098717122 Force two-norm initial, final = 8.34554 2.18798e-06 Force max component initial, final = 8.03411 2.11907e-06 Final line search alpha, max atom move = 1 2.11907e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.038 | 1.038 | 1.038 | 0.0 | 75.33 Neigh | 0.16079 | 0.16079 | 0.16079 | 0.0 | 11.67 Comm | 0.052668 | 0.052668 | 0.052668 | 0.0 | 3.82 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.06 Other | | 0.1254 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350526 -824.68155 -824.68155 1845.3079 -459.16143 167.33318 5827.752 -824.68155 0 350600 -824.71593 -824.71593 -301.05309 -232.27721 152.04245 -822.9245 -824.71593 0 350700 -824.7165 -824.7165 -68.948393 -143.84591 -56.101913 -6.897357 -824.7165 0 350800 -824.71653 -824.71653 19.862645 9.4103172 32.976139 17.20148 -824.71653 0 350900 -824.71653 -824.71653 -0.14752995 -0.18434266 -0.25837246 0.00012526084 -824.71653 0 351000 -824.71653 -824.71653 0.19689579 0.20880863 0.16287249 0.21900627 -824.71653 0 351100 -824.71653 -824.71653 -0.012328247 -0.038884281 -0.031185831 0.03308537 -824.71653 0 351200 -824.71653 -824.71653 7.9367896e-07 0.003344676 -0.00016709305 -0.0031752019 -824.71653 0 351300 -824.71653 -824.71653 1.7209751e-07 1.0238768e-06 -8.2111701e-07 3.1353278e-07 -824.71653 0 351400 -824.71653 -824.71653 2.2453913e-08 4.5326326e-08 6.0898402e-08 -3.8862989e-08 -824.71653 0 351410 -824.71653 -824.71653 4.5748589e-07 8.7046379e-07 3.1377589e-07 1.88218e-07 -824.71653 0 Loop time of 1.51772 on 1 procs for 884 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 = -824.681548394 -824.716531701 -824.716531701 Force two-norm initial, final = 7.13108 1.12065e-09 Force max component initial, final = 6.85847 1.02489e-09 Final line search alpha, max atom move = 1 1.02489e-09 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1583 | 1.1583 | 1.1583 | 0.0 | 76.32 Neigh | 0.165 | 0.165 | 0.165 | 0.0 | 10.87 Comm | 0.056426 | 0.056426 | 0.056426 | 0.0 | 3.72 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.06 Other | | 0.1368 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351410 -824.37714 -824.37714 1520.168 -417.9013 153.49454 4824.9107 -824.37714 0 351500 -824.40113 -824.40113 196.69867 128.84154 262.48458 198.76988 -824.40113 0 351600 -824.40141 -824.40141 7.7398724 -11.025344 8.9280477 25.316914 -824.40141 0 351700 -824.40142 -824.40142 -1.4104456 2.6684039 -3.2955726 -3.604168 -824.40142 0 351800 -824.40142 -824.40142 -0.36289814 -0.65991167 -0.89497949 0.46619674 -824.40142 0 351900 -824.40142 -824.40142 -0.033244565 0.072435839 -0.23863589 0.066466355 -824.40142 0 352000 -824.40142 -824.40142 0.0055155094 0.03586152 0.0017990953 -0.021114087 -824.40142 0 352100 -824.40142 -824.40142 -0.031885883 -0.043205051 -0.01625976 -0.036192839 -824.40142 0 352200 -824.40142 -824.40142 -1.6248089e-06 1.3823802e-05 1.8359037e-05 -3.7057266e-05 -824.40142 0 352286 -824.40142 -824.40142 -5.8283202e-07 -1.539995e-06 1.9430949e-07 -4.0281051e-07 -824.40142 0 Loop time of 1.57464 on 1 procs for 876 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 = -824.377135491 -824.401420292 -824.401420292 Force two-norm initial, final = 5.9073 2.19499e-09 Force max component initial, final = 5.68058 1.81381e-09 Final line search alpha, max atom move = 1 1.81381e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 73.57 Neigh | 0.21741 | 0.21741 | 0.21741 | 0.0 | 13.81 Comm | 0.059154 | 0.059154 | 0.059154 | 0.0 | 3.76 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.06 Other | | 0.1385 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352286 -824.13669 -824.13669 1216.8982 -336.06939 138.63359 3848.1305 -824.13669 0 352300 -824.14916 -824.14916 -130.50174 155.72598 -264.50497 -282.72622 -824.14916 0 352400 -824.1521 -824.1521 29.406696 -24.968405 107.10662 6.0818723 -824.1521 0 352500 -824.15221 -824.15221 6.0364239 9.9550825 0.21557572 7.9386134 -824.15221 0 352600 -824.15221 -824.15221 -0.021882045 3.241517 2.7149096 -6.0220728 -824.15221 0 352700 -824.15221 -824.15221 0.82117035 2.0196798 -0.73036 1.1741913 -824.15221 0 352800 -824.15221 -824.15221 -0.092491447 -0.13234981 -0.16029724 0.015172704 -824.15221 0 352900 -824.15221 -824.15221 -0.20278177 -0.079470871 -0.20242282 -0.32645163 -824.15221 0 353000 -824.15221 -824.15221 -0.00083849648 0.0011593812 0.0041161463 -0.0077910169 -824.15221 0 353100 -824.15221 -824.15221 -3.8892329e-05 -3.4342241e-05 -4.3978106e-05 -3.835664e-05 -824.15221 0 353200 -824.15221 -824.15221 -4.0996045e-07 -4.9792387e-07 -7.9208903e-07 6.0131565e-08 -824.15221 0 353295 -824.15221 -824.15221 2.5337205e-08 2.7639531e-08 2.8252264e-08 2.011982e-08 -824.15221 0 Loop time of 1.68622 on 1 procs for 1009 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 = -824.136685325 -824.152211513 -824.152211513 Force two-norm initial, final = 4.7098 5.46882e-11 Force max component initial, final = 4.53215 3.32827e-11 Final line search alpha, max atom move = 1 3.32827e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 75.55 Neigh | 0.17652 | 0.17652 | 0.17652 | 0.0 | 10.47 Comm | 0.063069 | 0.063069 | 0.063069 | 0.0 | 3.74 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.1714 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353295 -823.95818 -823.95818 889.80338 -275.31508 92.446489 2852.2787 -823.95818 0 353300 -823.96323 -823.96323 -2234.5848 -2200.6353 -1860.837 -2642.2821 -823.96323 0 353400 -823.96678 -823.96678 83.616062 -1.5882058 77.142367 175.29402 -823.96678 0 353500 -823.96685 -823.96685 -2.2729582 -5.3421099 1.3681357 -2.8449005 -823.96685 0 353600 -823.96685 -823.96685 1.2825282 0.65907578 1.1887074 1.9998015 -823.96685 0 353700 -823.96685 -823.96685 0.009043131 0.013050332 0.0048423259 0.009236735 -823.96685 0 353800 -823.96685 -823.96685 0.0018529461 -0.0074410605 -0.00031133242 0.013311231 -823.96685 0 353900 -823.96685 -823.96685 0.0002877162 0.00074773878 -0.00018480554 0.00030021534 -823.96685 0 353999 -823.96685 -823.96685 -1.0734343e-07 2.4585871e-06 -1.4292025e-07 -2.6376971e-06 -823.96685 0 Loop time of 1.26245 on 1 procs for 704 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 = -823.958177666 -823.966847151 -823.966847151 Force two-norm initial, final = 3.49316 4.47554e-09 Force max component initial, final = 3.36024 3.10745e-09 Final line search alpha, max atom move = 1 3.10745e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91451 | 0.91451 | 0.91451 | 0.0 | 72.44 Neigh | 0.18448 | 0.18448 | 0.18448 | 0.0 | 14.61 Comm | 0.049645 | 0.049645 | 0.049645 | 0.0 | 3.93 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.01 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.06 Other | | 0.1129 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 170 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 : 353999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353999 -823.8393 -823.8393 581.11314 -208.39674 56.032284 1895.7039 -823.8393 0 354000 -823.83951 -823.83951 -393.59447 -476.73894 -405.25218 -298.7923 -823.83951 0 354100 -823.84317 -823.84317 -76.29719 -94.628389 -99.731676 -34.531504 -823.84317 0 354200 -823.84318 -823.84318 -4.4266851 -2.9697964 -3.6189192 -6.6913398 -823.84318 0 354300 -823.84318 -823.84318 0.82806289 1.0072207 2.9392365 -1.4622686 -823.84318 0 354400 -823.84318 -823.84318 0.50933205 0.79134614 0.93256698 -0.19591697 -823.84318 0 354500 -823.84318 -823.84318 0.068706403 -0.012548214 0.095687201 0.12298022 -823.84318 0 354600 -823.84318 -823.84318 0.010004365 0.01221436 0.017617265 0.00018146993 -823.84318 0 354700 -823.84318 -823.84318 0.004097103 0.0077881066 0.001123949 0.0033792533 -823.84318 0 354724 -823.84318 -823.84318 0.00079538643 0.00025141203 0.0013750228 0.00075972451 -823.84318 0 Loop time of 1.27949 on 1 procs for 725 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 = -823.839300117 -823.8431782 -823.8431782 Force two-norm initial, final = 2.32383 7.8253e-06 Force max component initial, final = 2.23379 1.63813e-06 Final line search alpha, max atom move = 1 1.63813e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98737 | 0.98737 | 0.98737 | 0.0 | 77.17 Neigh | 0.11569 | 0.11569 | 0.11569 | 0.0 | 9.04 Comm | 0.045364 | 0.045364 | 0.045364 | 0.0 | 3.55 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.1301 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354724 -823.77872 -823.77872 346.4339 -39.199382 70.263166 1008.2379 -823.77872 0 354800 -823.77976 -823.77976 4.977922 15.681526 -0.26138191 -0.48637834 -823.77976 0 354900 -823.77978 -823.77978 -0.71020099 1.019606 -3.2822136 0.13200465 -823.77978 0 355000 -823.77978 -823.77978 2.0029805 3.0058911 -0.9355451 3.9385955 -823.77978 0 355100 -823.77978 -823.77978 0.033912496 0.0014343393 -0.19793422 0.29823737 -823.77978 0 355199 -823.77978 -823.77978 0.0012396506 -0.013473711 0.027255389 -0.010062726 -823.77978 0 Loop time of 0.795978 on 1 procs for 475 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 = -823.778719795 -823.779784564 -823.779784564 Force two-norm initial, final = 1.22945 4.24723e-05 Force max component initial, final = 1.18822 3.21232e-05 Final line search alpha, max atom move = 1 3.21232e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61089 | 0.61089 | 0.61089 | 0.0 | 76.75 Neigh | 0.08165 | 0.08165 | 0.08165 | 0.0 | 10.26 Comm | 0.030061 | 0.030061 | 0.030061 | 0.0 | 3.78 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.06 Other | | 0.0728 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 355199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355199 -823.77618 -823.77618 1.1448273 -27.170729 -3.0521306 33.657342 -823.77618 0 355200 -823.77618 -823.77618 -1.1232488 -0.066445773 2.6050235 -5.9083241 -823.77618 0 355300 -823.77618 -823.77618 -0.0092148876 -0.060984642 0.03591312 -0.0025731413 -823.77618 0 355400 -823.77618 -823.77618 0.00057991872 0.0026546761 0.0066223202 -0.0075372401 -823.77618 0 355500 -823.77618 -823.77618 6.4452567e-05 -0.00036572506 0.00073472375 -0.00017564099 -823.77618 0 355600 -823.77618 -823.77618 1.5481391e-06 3.5994452e-06 -2.8153447e-07 1.3265065e-06 -823.77618 0 355700 -823.77618 -823.77618 1.0388495e-06 7.2922821e-07 6.571536e-07 1.7301667e-06 -823.77618 0 355721 -823.77618 -823.77618 -1.3957759e-07 -1.442636e-07 -1.3686349e-07 -1.3760569e-07 -823.77618 0 Loop time of 0.815414 on 1 procs for 522 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 = -823.776178079 -823.776181069 -823.776181069 Force two-norm initial, final = 0.0541076 3.67978e-10 Force max component initial, final = 0.039669 1.70031e-10 Final line search alpha, max atom move = 1 1.70031e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69271 | 0.69271 | 0.69271 | 0.0 | 84.95 Neigh | 0.005702 | 0.005702 | 0.005702 | 0.0 | 0.70 Comm | 0.028995 | 0.028995 | 0.028995 | 0.0 | 3.56 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.07 Other | | 0.08735 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 355721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355721 -823.8312 -823.8312 -250.59489 89.692146 -27.164399 -814.31243 -823.8312 0 355800 -823.83194 -823.83194 -33.355504 -46.638556 33.920928 -87.348884 -823.83194 0 355900 -823.83196 -823.83196 2.7439355 -0.10032258 1.3615828 6.9705464 -823.83196 0 356000 -823.83196 -823.83196 0.36398801 0.39935897 0.13354477 0.5590603 -823.83196 0 356100 -823.83196 -823.83196 0.0082462682 0.050014406 -0.026761164 0.0014855623 -823.83196 0 356200 -823.83196 -823.83196 -0.019315168 -0.015362469 -0.036444103 -0.0061389304 -823.83196 0 356238 -823.83196 -823.83196 0.013762537 0.0097435382 0.012936972 0.018607099 -823.83196 0 Loop time of 0.868986 on 1 procs for 517 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 = -823.831199538 -823.831958661 -823.831958661 Force two-norm initial, final = 0.998574 3.29448e-05 Force max component initial, final = 0.95976 2.19306e-05 Final line search alpha, max atom move = 1 2.19306e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65444 | 0.65444 | 0.65444 | 0.0 | 75.31 Neigh | 0.10393 | 0.10393 | 0.10393 | 0.0 | 11.96 Comm | 0.033056 | 0.033056 | 0.033056 | 0.0 | 3.80 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.06 Other | | 0.07692 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 106 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 : 356238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356238 -823.94444 -823.94444 -502.45318 198.13491 -36.082973 -1669.4115 -823.94444 0 356300 -823.94759 -823.94759 -165.43803 -38.894472 -280.2987 -177.1209 -823.94759 0 356400 -823.94768 -823.94768 1.1464927 3.1481599 1.5271993 -1.235881 -823.94768 0 356500 -823.94768 -823.94768 -1.4280038 -1.0248058 -1.5983388 -1.6608668 -823.94768 0 356600 -823.94768 -823.94768 -0.17837661 -0.31354716 -0.2346718 0.013089115 -823.94768 0 356700 -823.94768 -823.94768 0.00046521241 0.001744539 0.0015600424 -0.0019089442 -823.94768 0 356800 -823.94768 -823.94768 6.1523046e-05 0.00074946225 0.00019904656 -0.00076393967 -823.94768 0 356900 -823.94768 -823.94768 4.2284796e-07 5.035499e-06 1.1970439e-06 -4.963999e-06 -823.94768 0 357000 -823.94768 -823.94768 7.3083333e-09 -6.1679314e-08 1.3011777e-07 -4.6513453e-08 -823.94768 0 357053 -823.94768 -823.94768 1.0010064e-08 2.5106372e-08 2.4584684e-08 -1.9660865e-08 -823.94768 0 Loop time of 1.21076 on 1 procs for 815 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 = -823.944441589 -823.947684435 -823.947684435 Force two-norm initial, final = 2.04815 9.44775e-11 Force max component initial, final = 1.96746 2.95845e-11 Final line search alpha, max atom move = 1 2.95845e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93201 | 0.93201 | 0.93201 | 0.0 | 76.98 Neigh | 0.1262 | 0.1262 | 0.1262 | 0.0 | 10.42 Comm | 0.045867 | 0.045867 | 0.045867 | 0.0 | 3.79 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.06 Other | | 0.1058 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59437 Ave neighs/atom = 512.388 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357053 -824.11723 -824.11723 -796.0657 215.40941 -83.840591 -2519.7659 -824.11723 0 357100 -824.12421 -824.12421 124.89712 -108.65291 365.98941 117.35485 -824.12421 0 357200 -824.12473 -824.12473 -3.0710542 -2.1145349 -1.6577328 -5.4408948 -824.12473 0 357300 -824.12474 -824.12474 -0.45536026 -0.26439527 -0.56857144 -0.53311408 -824.12474 0 357400 -824.12474 -824.12474 -0.040133063 -0.074302828 -0.041287393 -0.0048089685 -824.12474 0 357500 -824.12474 -824.12474 -0.00071450129 0.0026289111 -0.0034969472 -0.0012754678 -824.12474 0 357600 -824.12474 -824.12474 -2.4843082e-05 -2.263739e-05 -2.8723474e-05 -2.3168382e-05 -824.12474 0 357700 -824.12474 -824.12474 1.1491779e-06 2.4736839e-06 1.8192357e-06 -8.4538599e-07 -824.12474 0 357800 -824.12474 -824.12474 4.1456224e-08 5.6704276e-07 -4.1692674e-07 -2.5747356e-08 -824.12474 0 357900 -824.12474 -824.12474 -6.7597699e-10 5.1598643e-09 -1.8919311e-09 -5.2958642e-09 -824.12474 0 357920 -824.12474 -824.12474 -1.8352387e-09 2.2743942e-09 2.3718653e-08 -3.1498764e-08 -824.12474 0 Loop time of 1.26251 on 1 procs for 867 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 = -824.117229296 -824.124737188 -824.124737188 Force two-norm initial, final = 3.08228 4.72968e-11 Force max component initial, final = 2.96925 3.71174e-11 Final line search alpha, max atom move = 1 3.71174e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 79.38 Neigh | 0.096582 | 0.096582 | 0.096582 | 0.0 | 7.65 Comm | 0.047086 | 0.047086 | 0.047086 | 0.0 | 3.73 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.06 Other | | 0.1157 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 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 : 357920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357920 -824.35167 -824.35167 -1058.7569 283.9369 -120.82894 -3339.3786 -824.35167 0 358000 -824.36484 -824.36484 -47.34376 23.212434 79.282572 -244.52628 -824.36484 0 358100 -824.36513 -824.36513 1.6174271 0.61820364 2.6279528 1.6061249 -824.36513 0 358200 -824.36513 -824.36513 -1.8279704 -0.96771684 -2.7061224 -1.810072 -824.36513 0 358300 -824.36513 -824.36513 0.1601268 1.6343948 -2.9537393 1.7997249 -824.36513 0 358400 -824.36513 -824.36513 -0.0042437029 -0.03659817 0.023741894 0.00012516801 -824.36513 0 358500 -824.36513 -824.36513 -7.5467378e-06 4.2923434e-05 -6.3707337e-05 -1.8563105e-06 -824.36513 0 358600 -824.36513 -824.36513 -2.8003752e-08 -2.9582939e-08 -1.272455e-08 -4.1703767e-08 -824.36513 0 358627 -824.36513 -824.36513 1.2631892e-08 1.5024836e-08 1.7979057e-08 4.8917845e-09 -824.36513 0 Loop time of 1.0861 on 1 procs for 707 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 = -824.351665451 -824.36513297 -824.36513297 Force two-norm initial, final = 4.08564 3.54937e-11 Force max component initial, final = 3.93424 2.11765e-11 Final line search alpha, max atom move = 1 2.11765e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81323 | 0.81323 | 0.81323 | 0.0 | 74.88 Neigh | 0.13577 | 0.13577 | 0.13577 | 0.0 | 12.50 Comm | 0.042287 | 0.042287 | 0.042287 | 0.0 | 3.89 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.094 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59397 ave 59397 max 59397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59397 Ave neighs/atom = 512.043 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358627 -824.64978 -824.64978 -1312.2431 327.6372 -131.85415 -4132.5123 -824.64978 0 358700 -824.67026 -824.67026 -0.50415841 77.846833 -103.11803 23.758721 -824.67026 0 358800 -824.67084 -824.67084 7.7794234 8.2719939 6.6467866 8.4194899 -824.67084 0 358900 -824.67085 -824.67085 12.238011 2.7380517 17.271865 16.704117 -824.67085 0 359000 -824.67085 -824.67085 -7.3918441 -10.88445 -15.289165 3.9980829 -824.67085 0 359100 -824.67085 -824.67085 -0.21558542 -0.79216511 0.34629172 -0.20088286 -824.67085 0 359200 -824.67085 -824.67085 -0.072769564 0.047845385 0.018964455 -0.28511853 -824.67085 0 359300 -824.67085 -824.67085 -0.0073702591 -0.0027200311 -0.030887412 0.011496666 -824.67085 0 359400 -824.67085 -824.67085 -0.00034315413 0.0013530908 -0.0018023091 -0.00058024412 -824.67085 0 359421 -824.67085 -824.67085 -8.4135345e-05 -9.0751823e-05 -7.8701038e-05 -8.2953173e-05 -824.67085 0 Loop time of 1.237 on 1 procs for 794 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 = -824.64977524 -824.670852713 -824.670852713 Force two-norm initial, final = 5.054 2.27142e-07 Force max component initial, final = 4.86732 1.06848e-07 Final line search alpha, max atom move = 1 1.06848e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92461 | 0.92461 | 0.92461 | 0.0 | 74.75 Neigh | 0.15553 | 0.15553 | 0.15553 | 0.0 | 12.57 Comm | 0.04811 | 0.04811 | 0.04811 | 0.0 | 3.89 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.1078 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359421 -825.01328 -825.01328 -1576.1727 336.5014 -169.9196 -4895.0998 -825.01328 0 359500 -825.04276 -825.04276 -20.471696 -70.922543 43.744774 -34.23732 -825.04276 0 359600 -825.04346 -825.04346 6.738618 4.2567569 7.509952 8.449145 -825.04346 0 359700 -825.04348 -825.04348 -0.62700384 0.918975 -1.5554065 -1.24458 -825.04348 0 359800 -825.04348 -825.04348 -0.16439986 -0.30654476 -0.012459198 -0.17419561 -825.04348 0 359900 -825.04348 -825.04348 -0.096282109 -0.10308839 -0.073998628 -0.11175931 -825.04348 0 360000 -825.04348 -825.04348 -0.21937135 0.16482115 -0.56433627 -0.25859894 -825.04348 0 360100 -825.04348 -825.04348 -0.017252764 -0.016747742 -0.013421827 -0.021588724 -825.04348 0 360200 -825.04348 -825.04348 0.017210309 0.014988003 0.016048217 0.020594708 -825.04348 0 360218 -825.04348 -825.04348 0.010116573 0.023921095 0.0057872953 0.00064132842 -825.04348 0 Loop time of 1.21777 on 1 procs for 797 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 = -825.013277179 -825.043477651 -825.043477651 Force two-norm initial, final = 5.98372 3.58525e-05 Force max component initial, final = 5.76353 2.8152e-05 Final line search alpha, max atom move = 1 2.8152e-05 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90194 | 0.90194 | 0.90194 | 0.0 | 74.07 Neigh | 0.16453 | 0.16453 | 0.16453 | 0.0 | 13.51 Comm | 0.047457 | 0.047457 | 0.047457 | 0.0 | 3.90 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.06 Other | | 0.103 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 360218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360218 -825.44268 -825.44268 -1820.6878 320.65631 -197.23427 -5585.4854 -825.44268 0 360300 -825.48248 -825.48248 -82.634992 -209.73561 88.889126 -127.05849 -825.48248 0 360400 -825.48289 -825.48289 19.521725 10.945095 30.728214 16.891865 -825.48289 0 360500 -825.4829 -825.4829 3.0551461 3.8518244 1.5564336 3.7571802 -825.4829 0 360600 -825.48291 -825.48291 1.322303 1.2275113 1.2271116 1.5122862 -825.48291 0 360700 -825.48291 -825.48291 -1.0487425 -1.2056568 -0.91651483 -1.0240559 -825.48291 0 360726 -825.48291 -825.48291 0.072069283 0.045358538 0.097592946 0.073256364 -825.48291 0 Loop time of 0.846887 on 1 procs for 508 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 = -825.442682465 -825.482907594 -825.482907594 Force two-norm initial, final = 6.82519 0.000167436 Force max component initial, final = 6.57372 0.000114813 Final line search alpha, max atom move = 1 0.000114813 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57128 | 0.57128 | 0.57128 | 0.0 | 67.46 Neigh | 0.17349 | 0.17349 | 0.17349 | 0.0 | 20.49 Comm | 0.035172 | 0.035172 | 0.035172 | 0.0 | 4.15 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.06 Other | | 0.06635 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 183 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360726 -825.93362 -825.93362 -2057.0504 267.88157 -174.94576 -6264.0871 -825.93362 0 360800 -825.98304 -825.98304 128.01165 235.31514 1.4501444 147.26968 -825.98304 0 360900 -825.98404 -825.98404 8.7329257 13.15836 27.158415 -14.117998 -825.98404 0 361000 -825.98405 -825.98405 -1.0474174 0.20162037 -2.2943341 -1.0495386 -825.98405 0 361100 -825.98406 -825.98406 0.21683319 0.65474853 0.31409431 -0.31834326 -825.98406 0 361200 -825.98406 -825.98406 -0.029291512 0.25466947 -0.15376116 -0.18878285 -825.98406 0 361300 -825.98406 -825.98406 0.077098386 0.15147447 0.033540235 0.04628045 -825.98406 0 361400 -825.98406 -825.98406 0.000804137 0.0227715 0.0059321799 -0.026291269 -825.98406 0 361500 -825.98406 -825.98406 0.00029763626 0.00030225934 0.00029506975 0.0002955797 -825.98406 0 361600 -825.98406 -825.98406 2.4892606e-07 5.3001777e-07 -1.9186577e-07 4.0862619e-07 -825.98406 0 361700 -825.98406 -825.98406 9.2937327e-08 3.2472949e-08 7.5644959e-08 1.7069407e-07 -825.98406 0 361711 -825.98406 -825.98406 -1.758492e-07 -6.1635176e-08 -1.734769e-07 -2.9243554e-07 -825.98406 0 Loop time of 1.45878 on 1 procs for 985 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 = -825.933624623 -825.984056624 -825.984056624 Force two-norm initial, final = 7.64165 4.18491e-10 Force max component initial, final = 7.36897 3.44028e-10 Final line search alpha, max atom move = 1 3.44028e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0978 | 1.0978 | 1.0978 | 0.0 | 75.26 Neigh | 0.17781 | 0.17781 | 0.17781 | 0.0 | 12.19 Comm | 0.0569 | 0.0569 | 0.0569 | 0.0 | 3.90 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.06 Other | | 0.1252 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361711 -826.47434 -826.47434 -2161.1391 182.07109 -142.82276 -6522.6656 -826.47434 0 361800 -826.53116 -826.53116 37.449754 246.89562 -34.834278 -99.71208 -826.53116 0 361900 -826.53163 -826.53163 -36.428425 -32.491582 -28.664064 -48.129628 -826.53163 0 362000 -826.5317 -826.5317 -7.3791106 -12.808782 -4.5541577 -4.7743918 -826.5317 0 362100 -826.5317 -826.5317 -0.96773646 3.21396 -3.8823907 -2.2347787 -826.5317 0 362200 -826.5317 -826.5317 0.42844659 -0.041896698 0.46042192 0.86681455 -826.5317 0 362300 -826.5317 -826.5317 -0.0042447531 -0.012401566 -0.00024177949 -9.0913859e-05 -826.5317 0 362400 -826.5317 -826.5317 0.00104821 0.0044557439 0.0001690661 -0.0014801799 -826.5317 0 362500 -826.5317 -826.5317 -1.7910951e-05 -0.0002299852 0.00015596457 2.028778e-05 -826.5317 0 362600 -826.5317 -826.5317 2.0937172e-08 -6.4630909e-08 -1.1449821e-08 1.3889225e-07 -826.5317 0 362700 -826.5317 -826.5317 1.932842e-08 4.843399e-09 3.7002986e-08 1.6138876e-08 -826.5317 0 362701 -826.5317 -826.5317 -6.744837e-08 -5.7119709e-08 -3.537215e-08 -1.0985325e-07 -826.5317 0 Loop time of 1.6373 on 1 procs for 990 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 = -826.474341229 -826.531702031 -826.531702031 Force two-norm initial, final = 7.96508 1.65305e-10 Force max component initial, final = 7.66923 1.2917e-10 Final line search alpha, max atom move = 1 1.2917e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.195 | 1.195 | 1.195 | 0.0 | 72.99 Neigh | 0.23463 | 0.23463 | 0.23463 | 0.0 | 14.33 Comm | 0.06438 | 0.06438 | 0.06438 | 0.0 | 3.93 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.06 Other | | 0.1421 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 236 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362701 -827.03749 -827.03749 -2191.5284 46.652421 -74.078691 -6547.1588 -827.03749 0 362800 -827.09561 -827.09561 129.06174 371.16743 -48.806762 64.824555 -827.09561 0 362900 -827.09649 -827.09649 1.1828353 3.7760617 -2.0473052 1.8197492 -827.09649 0 363000 -827.09651 -827.09651 14.996912 10.638519 20.063959 14.288258 -827.09651 0 363100 -827.09652 -827.09652 0.1554707 -2.6925229 4.0752327 -0.91629765 -827.09652 0 363200 -827.09652 -827.09652 -0.78041619 0.013710306 -1.3447331 -1.0102258 -827.09652 0 363300 -827.09652 -827.09652 -0.025343539 1.0768455 0.18169563 -1.3345718 -827.09652 0 363400 -827.09652 -827.09652 0.13038118 0.062716986 0.21409469 0.11433187 -827.09652 0 363500 -827.09652 -827.09652 0.063108396 0.056434003 0.092479509 0.040411678 -827.09652 0 363600 -827.09652 -827.09652 0.010578213 0.012043988 -0.034676102 0.054366753 -827.09652 0 363628 -827.09652 -827.09652 -0.07264573 -0.14232474 -0.055336308 -0.020276137 -827.09652 0 Loop time of 1.41825 on 1 procs for 927 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 = -827.037485308 -827.096515868 -827.096515868 Force two-norm initial, final = 7.99582 0.000184405 Force max component initial, final = 7.69398 0.000167147 Final line search alpha, max atom move = 1 0.000167147 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0488 | 1.0488 | 1.0488 | 0.0 | 73.95 Neigh | 0.19382 | 0.19382 | 0.19382 | 0.0 | 13.67 Comm | 0.055162 | 0.055162 | 0.055162 | 0.0 | 3.89 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.06 Other | | 0.1194 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 204 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363628 -827.57822 -827.57822 -2068.6382 -162.39377 29.221959 -6072.7429 -827.57822 0 363700 -827.62759 -827.62759 59.871316 83.532067 81.968965 14.112917 -827.62759 0 363800 -827.62941 -827.62941 -5.4965551 -15.406992 9.9271369 -11.00981 -827.62941 0 363900 -827.62942 -827.62942 -0.47096662 -0.1074648 -0.74138085 -0.56405421 -827.62942 0 364000 -827.62942 -827.62942 -0.16075798 -0.10400965 -0.19587003 -0.18239426 -827.62942 0 364100 -827.62942 -827.62942 0.053484141 -0.076923772 0.12453005 0.11284614 -827.62942 0 364199 -827.62942 -827.62942 -0.022029513 0.010269992 -0.084426173 0.0080676426 -827.62942 0 Loop time of 0.937116 on 1 procs for 571 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 = -827.57822267 -827.629423787 -827.629423787 Force two-norm initial, final = 7.42232 0.000129234 Force max component initial, final = 7.13274 9.91194e-05 Final line search alpha, max atom move = 1 9.91194e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66403 | 0.66403 | 0.66403 | 0.0 | 70.86 Neigh | 0.15816 | 0.15816 | 0.15816 | 0.0 | 16.88 Comm | 0.037668 | 0.037668 | 0.037668 | 0.0 | 4.02 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.06 Other | | 0.07663 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 170 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364199 -828.0275 -828.0275 -1683.0396 -424.68936 249.96385 -4874.3932 -828.0275 0 364200 -828.02887 -828.02887 757.43886 997.35755 1213.2598 61.699278 -828.02887 0 364300 -828.06033 -828.06033 5.6513126 41.099691 -33.881945 9.7361916 -828.06033 0 364400 -828.06049 -828.06049 2.1260541 2.1127049 7.9766928 -3.7112354 -828.06049 0 364500 -828.0605 -828.0605 -0.99780582 -1.7768116 -0.43484102 -0.78176482 -828.0605 0 364600 -828.0605 -828.0605 -2.6424344 -2.7030991 -2.7628711 -2.4613331 -828.0605 0 364700 -828.0605 -828.0605 0.012592926 -0.055270915 0.024074071 0.068975622 -828.0605 0 364800 -828.0605 -828.0605 0.0070202023 0.028305086 -0.016428369 0.0091838903 -828.0605 0 364900 -828.0605 -828.0605 0.0035714978 -0.021287187 0.0051034347 0.026898245 -828.0605 0 364949 -828.0605 -828.0605 -0.026187471 0.026726239 -0.0099993473 -0.095289306 -828.0605 0 Loop time of 1.15582 on 1 procs for 750 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 = -828.027495391 -828.060498658 -828.060498658 Force two-norm initial, final = 5.98855 0.000116976 Force max component initial, final = 5.72254 0.000111879 Final line search alpha, max atom move = 1 0.000111879 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83834 | 0.83834 | 0.83834 | 0.0 | 72.53 Neigh | 0.17635 | 0.17635 | 0.17635 | 0.0 | 15.26 Comm | 0.045459 | 0.045459 | 0.045459 | 0.0 | 3.93 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.06 Other | | 0.09485 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364949 -828.30517 -828.30517 -1027.7241 -680.38783 502.46614 -2905.2508 -828.30517 0 365000 -828.31616 -828.31616 52.221862 -8.8543353 98.115035 67.404885 -828.31616 0 365100 -828.31668 -828.31668 -0.3752301 3.7452769 -5.667461 0.79649384 -828.31668 0 365200 -828.3167 -828.3167 -3.4807241 -4.1683642 -9.3227448 3.0489369 -828.3167 0 365300 -828.3167 -828.3167 -0.66662057 -0.73696997 -0.94171553 -0.32117622 -828.3167 0 365400 -828.31671 -828.31671 0.41150074 0.21609162 0.81933696 0.19907363 -828.31671 0 365500 -828.31671 -828.31671 0.14260561 0.0053932812 0.1707079 0.25171566 -828.31671 0 365600 -828.31671 -828.31671 -0.10683289 -0.18058746 -0.068302505 -0.071608721 -828.31671 0 365700 -828.31671 -828.31671 0.011300252 0.022148868 0.013893562 -0.0021416731 -828.31671 0 365800 -828.31671 -828.31671 2.2060837e-05 7.4851628e-05 7.7455956e-05 -8.6125071e-05 -828.31671 0 365803 -828.31671 -828.31671 -2.3891642e-05 0.00024053607 -0.00011196199 -0.00020024901 -828.31671 0 Loop time of 1.30225 on 1 procs for 854 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.305168055 -828.316705156 -828.316705156 Force two-norm initial, final = 3.69185 5.39131e-07 Force max component initial, final = 3.40953 2.82233e-07 Final line search alpha, max atom move = 1 2.82233e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96141 | 0.96141 | 0.96141 | 0.0 | 73.83 Neigh | 0.17963 | 0.17963 | 0.17963 | 0.0 | 13.79 Comm | 0.051011 | 0.051011 | 0.051011 | 0.0 | 3.92 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.06 Other | | 0.1092 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 192 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365803 -828.3562 -828.3562 -213.49004 -943.87579 765.72572 -462.32005 -828.3562 0 365900 -828.35657 -828.35657 -1.8383748 -1.9583476 -0.28491725 -3.2718597 -828.35657 0 366000 -828.35657 -828.35657 0.35630686 0.54779164 0.051114472 0.47001447 -828.35657 0 366100 -828.35657 -828.35657 0.15035802 0.11607689 0.40404334 -0.069046188 -828.35657 0 366151 -828.35657 -828.35657 -0.1340507 -0.029469899 -0.19524471 -0.17743748 -828.35657 0 Loop time of 0.514265 on 1 procs for 348 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 = -828.356203313 -828.356568795 -828.356568795 Force two-norm initial, final = 1.53337 0.000431205 Force max component initial, final = 1.10748 0.000229053 Final line search alpha, max atom move = 1 0.000229053 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40388 | 0.40388 | 0.40388 | 0.0 | 78.54 Neigh | 0.044241 | 0.044241 | 0.044241 | 0.0 | 8.60 Comm | 0.01938 | 0.01938 | 0.01938 | 0.0 | 3.77 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.07 Other | | 0.04636 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 366151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366151 -828.19033 -828.19033 675.29872 -1010.69 1005.3315 2031.2547 -828.19033 0 366200 -828.19545 -828.19545 99.781936 -103.67979 62.122279 340.90332 -828.19545 0 366300 -828.19561 -828.19561 3.5251033 -2.0572707 12.500832 0.13174842 -828.19561 0 366400 -828.19561 -828.19561 0.018012433 1.613014 -0.34256351 -1.2164132 -828.19561 0 366500 -828.19561 -828.19561 1.4856719 1.0418337 2.4355593 0.97962269 -828.19561 0 366600 -828.19561 -828.19561 -0.00052938644 0.0071850203 0.00082316286 -0.0095963425 -828.19561 0 366700 -828.19561 -828.19561 -0.00011752725 -0.00029869389 -1.305951e-05 -4.0828337e-05 -828.19561 0 366735 -828.19561 -828.19561 -4.3203922e-05 -8.5523458e-05 -5.4921421e-05 1.0833114e-05 -828.19561 0 Loop time of 0.88393 on 1 procs for 584 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 = -828.19033474 -828.195612159 -828.195612159 Force two-norm initial, final = 2.9956 1.46117e-07 Force max component initial, final = 2.38325 1.00374e-07 Final line search alpha, max atom move = 1 1.00374e-07 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66261 | 0.66261 | 0.66261 | 0.0 | 74.96 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 12.39 Comm | 0.034396 | 0.034396 | 0.034396 | 0.0 | 3.89 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.06 Other | | 0.07669 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 116 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 : 366735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366735 -827.87667 -827.87667 1299.2893 -1081.3198 1130.3791 3848.8086 -827.87667 0 366800 -827.89413 -827.89413 37.604067 34.083718 74.666898 4.0615856 -827.89413 0 366900 -827.89455 -827.89455 34.509293 106.76121 13.015041 -16.248371 -827.89455 0 367000 -827.89456 -827.89456 1.994158 0.085668468 1.8955322 4.0012732 -827.89456 0 367100 -827.89456 -827.89456 0.024374109 -0.39383941 -0.023612812 0.49057455 -827.89456 0 367200 -827.89456 -827.89456 -0.78342742 -0.75164953 -0.94967444 -0.64895828 -827.89456 0 367300 -827.89456 -827.89456 0.10415472 0.13909179 0.029090138 0.14428223 -827.89456 0 367400 -827.89456 -827.89456 -0.0085804125 -0.0064748956 -0.0068301387 -0.012436203 -827.89456 0 367500 -827.89456 -827.89456 3.8323752e-05 -0.00084802486 0.0016427337 -0.00067973758 -827.89456 0 367600 -827.89456 -827.89456 -5.5029464e-07 -2.4209364e-06 -5.6748221e-07 1.3375347e-06 -827.89456 0 367608 -827.89456 -827.89456 -1.3256002e-07 -5.3013349e-08 -9.3299934e-08 -2.5136677e-07 -827.89456 0 Loop time of 1.30408 on 1 procs for 873 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 = -827.876673293 -827.89455943 -827.89455943 Force two-norm initial, final = 5.05568 5.79356e-10 Force max component initial, final = 4.51633 2.94942e-10 Final line search alpha, max atom move = 1 2.94942e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 78.87 Neigh | 0.10574 | 0.10574 | 0.10574 | 0.0 | 8.11 Comm | 0.048726 | 0.048726 | 0.048726 | 0.0 | 3.74 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.07 Other | | 0.12 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 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 : 367608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367608 -827.578 -827.578 1350.8351 286.37387 -74.139152 3840.2706 -827.578 0 367700 -827.59514 -827.59514 -31.724854 -1.3041364 -61.405979 -32.464445 -827.59514 0 367800 -827.59524 -827.59524 -11.93395 -36.486974 -14.563009 15.248132 -827.59524 0 367900 -827.59525 -827.59525 1.5961406 -0.66209973 4.1726086 1.277913 -827.59525 0 368000 -827.59525 -827.59525 -0.22095535 0.60978259 0.089783247 -1.3624319 -827.59525 0 368100 -827.59525 -827.59525 -0.29503836 -0.22069351 -0.85409546 0.1896739 -827.59525 0 368200 -827.59525 -827.59525 -0.058352105 0.15175144 -0.46152549 0.13471773 -827.59525 0 368300 -827.59525 -827.59525 -0.062078243 0.039893306 -0.13714419 -0.088983846 -827.59525 0 368400 -827.59525 -827.59525 0.016266716 0.0013380331 0.028274608 0.019187505 -827.59525 0 368500 -827.59525 -827.59525 3.8875012e-05 0.00026870421 4.6201105e-05 -0.00019828028 -827.59525 0 368600 -827.59525 -827.59525 3.6743272e-07 -6.4769607e-06 5.4479684e-06 2.1312905e-06 -827.59525 0 368700 -827.59525 -827.59525 -3.2406717e-08 -1.9505002e-07 8.6790131e-08 1.1039734e-08 -827.59525 0 368754 -827.59525 -827.59525 2.2285676e-08 1.0287738e-08 3.0566944e-08 2.6002348e-08 -827.59525 0 Loop time of 1.72352 on 1 procs for 1146 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 = -827.578000522 -827.595250725 -827.595250725 Force two-norm initial, final = 4.70923 5.32665e-11 Force max component initial, final = 4.50741 3.58879e-11 Final line search alpha, max atom move = 1 3.58879e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3486 | 1.3486 | 1.3486 | 0.0 | 78.24 Neigh | 0.15142 | 0.15142 | 0.15142 | 0.0 | 8.79 Comm | 0.064503 | 0.064503 | 0.064503 | 0.0 | 3.74 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.06 Other | | 0.1577 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 162 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368754 -827.16634 -827.16634 1810.3822 -880.58078 976.34135 5335.3861 -827.16634 0 368800 -827.19712 -827.19712 -18.390229 51.743262 -86.82965 -20.084299 -827.19712 0 368900 -827.19829 -827.19829 10.514515 3.5167607 16.347058 11.679725 -827.19829 0 369000 -827.19832 -827.19832 -0.30876581 -1.9497217 -0.77725036 1.8006747 -827.19832 0 369100 -827.19832 -827.19832 -1.1905301 -1.025192 -1.2589492 -1.287449 -827.19832 0 369200 -827.19832 -827.19832 0.051099784 0.010794641 0.013506424 0.12899829 -827.19832 0 369300 -827.19832 -827.19832 0.0013398831 0.003469932 -0.004415404 0.0049651213 -827.19832 0 369400 -827.19832 -827.19832 0.00015013962 0.00023640774 0.00016990014 4.4110982e-05 -827.19832 0 369500 -827.19832 -827.19832 -8.3594721e-07 -1.7307327e-06 -1.0044558e-06 2.2734686e-07 -827.19832 0 369600 -827.19832 -827.19832 -2.0171874e-08 -4.4319356e-08 -8.893772e-09 -7.3024931e-09 -827.19832 0 369609 -827.19832 -827.19832 1.6658402e-08 -4.5259616e-08 1.0482732e-07 -9.5924994e-09 -827.19832 0 Loop time of 1.3341 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 = -827.166340745 -827.198319177 -827.198319177 Force two-norm initial, final = 6.70235 1.46413e-10 Force max component initial, final = 6.26388 1.23102e-10 Final line search alpha, max atom move = 1 1.23102e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98006 | 0.98006 | 0.98006 | 0.0 | 73.46 Neigh | 0.18897 | 0.18897 | 0.18897 | 0.0 | 14.16 Comm | 0.052158 | 0.052158 | 0.052158 | 0.0 | 3.91 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.06 Other | | 0.1119 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 191 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369609 -826.77408 -826.77408 1822.2433 -797.44799 884.27706 5379.9008 -826.77408 0 369700 -826.8056 -826.8056 -179.86552 -165.95296 -209.5549 -164.0887 -826.8056 0 369800 -826.80598 -826.80598 -29.913535 -41.684623 -4.8102536 -43.24573 -826.80598 0 369900 -826.80599 -826.80599 -3.3712326 -9.170261 -2.2642019 1.3207652 -826.80599 0 370000 -826.80599 -826.80599 1.1071773 1.3330627 0.19338161 1.7950874 -826.80599 0 370100 -826.80599 -826.80599 -1.4266711 -2.6080816 0.47222686 -2.1441586 -826.80599 0 370200 -826.80599 -826.80599 -0.049021224 0.015694846 -0.076180274 -0.086578244 -826.80599 0 370300 -826.80599 -826.80599 -0.14469203 -0.073824748 -0.35780075 -0.0024506017 -826.80599 0 370400 -826.80599 -826.80599 -0.00051683359 -0.001252887 -0.00082734677 0.00052973297 -826.80599 0 370500 -826.80599 -826.80599 -1.3642192e-08 -8.8120045e-08 3.2695532e-08 1.4497938e-08 -826.80599 0 370600 -826.80599 -826.80599 -1.6268652e-08 8.17506e-08 -4.9681497e-08 -8.0875059e-08 -826.80599 0 370606 -826.80599 -826.80599 2.9015372e-08 3.35315e-08 1.2975087e-08 4.0539529e-08 -826.80599 0 Loop time of 1.54689 on 1 procs for 997 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 = -826.774082803 -826.805990738 -826.805990738 Force two-norm initial, final = 6.71879 7.26129e-11 Force max component initial, final = 6.31832 4.76086e-11 Final line search alpha, max atom move = 1 4.76086e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1687 | 1.1687 | 1.1687 | 0.0 | 75.55 Neigh | 0.18202 | 0.18202 | 0.18202 | 0.0 | 11.77 Comm | 0.059392 | 0.059392 | 0.059392 | 0.0 | 3.84 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.06 Other | | 0.1357 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 194 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 : 370606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370606 -826.42414 -826.42414 1643.9353 -727.01713 756.71061 4902.1123 -826.42414 0 370700 -826.45031 -826.45031 -21.209222 55.564102 -238.17598 118.98421 -826.45031 0 370800 -826.4505 -826.4505 5.2863804 -6.7981923 -9.1674553 31.824789 -826.4505 0 370900 -826.4505 -826.4505 -2.6674935 -3.4464499 -0.41927282 -4.1367578 -826.4505 0 371000 -826.4505 -826.4505 3.2707832 2.7818307 -0.35433126 7.3848503 -826.4505 0 371100 -826.4505 -826.4505 -0.5835124 -0.35241817 -0.76455902 -0.63356 -826.4505 0 371200 -826.4505 -826.4505 -0.046830964 -0.1081877 -0.083829204 0.051524018 -826.4505 0 371300 -826.4505 -826.4505 0.26960485 0.14756713 0.3242715 0.33697592 -826.4505 0 371400 -826.4505 -826.4505 0.0011530978 0.0038786082 -0.0016124025 0.0011930876 -826.4505 0 371500 -826.4505 -826.4505 6.477064e-07 3.8099338e-06 -8.6764617e-07 -9.9916839e-07 -826.4505 0 371600 -826.4505 -826.4505 2.2215164e-08 4.652711e-08 -6.2849235e-08 8.2967618e-08 -826.4505 0 371690 -826.4505 -826.4505 4.2258801e-09 5.7083156e-09 -1.0148329e-09 7.9841575e-09 -826.4505 0 Loop time of 1.60098 on 1 procs for 1084 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 = -826.424142947 -826.450503255 -826.450503255 Force two-norm initial, final = 6.11311 2.40005e-11 Force max component initial, final = 5.75928 9.37989e-12 Final line search alpha, max atom move = 1 9.37989e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.24 | 1.24 | 1.24 | 0.0 | 77.45 Neigh | 0.15849 | 0.15849 | 0.15849 | 0.0 | 9.90 Comm | 0.060524 | 0.060524 | 0.060524 | 0.0 | 3.78 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.06 Other | | 0.1408 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59574 Ave neighs/atom = 513.569 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371690 -826.12958 -826.12958 1418.1741 -563.14548 626.57009 4191.0978 -826.12958 0 371700 -826.14494 -826.14494 835.24596 1185.1878 1178.1308 142.41929 -826.14494 0 371800 -826.14881 -826.14881 -1.2683311 2.691399 8.2500363 -14.746429 -826.14881 0 371900 -826.14883 -826.14883 -1.6769072 -1.7553826 -1.4211868 -1.8541523 -826.14883 0 372000 -826.14883 -826.14883 -0.3636519 -1.3103796 -0.42493651 0.64436036 -826.14883 0 372100 -826.14883 -826.14883 -0.037067882 -0.18918273 0.12061562 -0.042636532 -826.14883 0 372200 -826.14883 -826.14883 0.091818693 -0.083874101 0.15341059 0.20591959 -826.14883 0 372300 -826.14883 -826.14883 0.0036293925 0.033671475 0.0077622331 -0.03054553 -826.14883 0 372400 -826.14883 -826.14883 0.00039153952 0.00039335099 0.00037104998 0.00041021759 -826.14883 0 372500 -826.14883 -826.14883 2.8663003e-08 -5.3895646e-08 -4.3001686e-08 1.8288634e-07 -826.14883 0 372600 -826.14883 -826.14883 8.9899626e-09 5.085095e-08 1.7709742e-09 -2.5652037e-08 -826.14883 0 372619 -826.14883 -826.14883 7.4351269e-08 2.9440696e-08 3.6224288e-08 1.5738882e-07 -826.14883 0 Loop time of 1.37161 on 1 procs for 929 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 = -826.129581439 -826.148832311 -826.148832311 Force two-norm initial, final = 5.21164 1.93474e-10 Force max component initial, final = 4.92557 1.84967e-10 Final line search alpha, max atom move = 1 1.84967e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 77.51 Neigh | 0.13498 | 0.13498 | 0.13498 | 0.0 | 9.84 Comm | 0.052097 | 0.052097 | 0.052097 | 0.0 | 3.80 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.1204 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 147 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372619 -825.89747 -825.89747 1107.9255 -472.81746 476.2288 3320.365 -825.89747 0 372700 -825.90935 -825.90935 58.551227 100.67344 -59.177305 134.15755 -825.90935 0 372800 -825.90965 -825.90965 5.8685533 2.406731 -25.910879 41.109808 -825.90965 0 372900 -825.90966 -825.90966 0.27572087 0.23245477 0.92099871 -0.32629087 -825.90966 0 373000 -825.90966 -825.90966 -0.14769814 -0.27781094 0.089828471 -0.25511196 -825.90966 0 373100 -825.90966 -825.90966 0.016114955 0.01739507 0.019475845 0.011473951 -825.90966 0 373200 -825.90966 -825.90966 0.00099079742 0.0011520196 0.001305771 0.00051460173 -825.90966 0 373300 -825.90966 -825.90966 0.00015914864 0.0003070021 0.00018570032 -1.5256485e-05 -825.90966 0 373400 -825.90966 -825.90966 -4.0507717e-07 -8.247491e-07 -6.0468349e-07 2.1420108e-07 -825.90966 0 373413 -825.90966 -825.90966 8.9004009e-09 8.0677158e-09 1.1457841e-08 7.1756456e-09 -825.90966 0 Loop time of 1.21638 on 1 procs for 794 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 = -825.897472035 -825.909656619 -825.909656619 Force two-norm initial, final = 4.12899 5.63255e-11 Force max component initial, final = 3.90339 1.34726e-11 Final line search alpha, max atom move = 1 1.34726e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91032 | 0.91032 | 0.91032 | 0.0 | 74.84 Neigh | 0.15392 | 0.15392 | 0.15392 | 0.0 | 12.65 Comm | 0.047334 | 0.047334 | 0.047334 | 0.0 | 3.89 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.06 Other | | 0.1039 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 Neighbor list builds = 161 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373413 -825.73005 -825.73005 797.59896 -363.16857 343.61807 2412.3474 -825.73005 0 373500 -825.73642 -825.73642 29.892998 61.401033 -30.421129 58.699091 -825.73642 0 373600 -825.73649 -825.73649 0.48402652 -6.4273903 1.5432673 6.3362026 -825.73649 0 373700 -825.7365 -825.7365 0.74436632 0.4514308 1.1843854 0.5972828 -825.7365 0 373800 -825.7365 -825.7365 -2.0038155 -0.90737219 -4.7257829 -0.37829148 -825.7365 0 373869 -825.7365 -825.7365 0.06473552 -0.022172589 -0.057178792 0.27355794 -825.7365 0 Loop time of 0.728342 on 1 procs for 456 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 = -825.730046497 -825.736499292 -825.736499292 Force two-norm initial, final = 3.00071 0.000386581 Force max component initial, final = 2.8366 0.000321665 Final line search alpha, max atom move = 1 0.000321665 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51603 | 0.51603 | 0.51603 | 0.0 | 70.85 Neigh | 0.12398 | 0.12398 | 0.12398 | 0.0 | 17.02 Comm | 0.029038 | 0.029038 | 0.029038 | 0.0 | 3.99 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.06 Other | | 0.05877 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59568 ave 59568 max 59568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59568 Ave neighs/atom = 513.517 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373869 -825.62874 -825.62874 476.93085 -198.494 192.71346 1436.5731 -825.62874 0 373900 -825.63091 -825.63091 -27.642895 3.1486899 -60.129952 -25.947424 -825.63091 0 374000 -825.63111 -825.63111 -1.3620512 9.804556 -4.8250487 -9.0656608 -825.63111 0 374100 -825.63111 -825.63111 -1.1459005 -2.807162 2.6481147 -3.2786542 -825.63111 0 374200 -825.63111 -825.63111 -0.38099849 0.21763585 -0.99721112 -0.36342019 -825.63111 0 374300 -825.63111 -825.63111 -0.00085867116 -0.0054384879 0.0082653469 -0.0054028724 -825.63111 0 374400 -825.63111 -825.63111 -0.00014058745 -0.00011551687 -0.00013758124 -0.00016866424 -825.63111 0 374500 -825.63111 -825.63111 -1.0717794e-06 -5.7383047e-06 3.3739953e-07 2.1855671e-06 -825.63111 0 374600 -825.63111 -825.63111 -2.0966127e-07 -7.239273e-08 -2.1547541e-07 -3.4111566e-07 -825.63111 0 374682 -825.63111 -825.63111 -2.0428924e-08 -1.0056908e-08 -7.7437242e-10 -5.0455491e-08 -825.63111 0 Loop time of 1.18096 on 1 procs for 813 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 = -825.628736292 -825.631113192 -825.631113192 Force two-norm initial, final = 1.78426 7.56952e-11 Force max component initial, final = 1.68952 5.93392e-11 Final line search alpha, max atom move = 1 5.93392e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94064 | 0.94064 | 0.94064 | 0.0 | 79.65 Neigh | 0.07875 | 0.07875 | 0.07875 | 0.0 | 6.67 Comm | 0.051238 | 0.051238 | 0.051238 | 0.0 | 4.34 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1094 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 374682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374682 -825.59344 -825.59344 154.05814 -91.016989 66.048786 487.14262 -825.59344 0 374700 -825.59369 -825.59369 -6.7636572 -7.6732385 32.150735 -44.768468 -825.59369 0 374800 -825.59373 -825.59373 2.4863557 -1.7215226 1.8245606 7.3560291 -825.59373 0 374900 -825.59373 -825.59373 0.36169865 0.21574701 0.25004561 0.61930333 -825.59373 0 375000 -825.59373 -825.59373 0.013675399 0.021032 0.023695925 -0.003701727 -825.59373 0 375100 -825.59373 -825.59373 0.028900806 0.011637738 0.014470048 0.060594632 -825.59373 0 375127 -825.59373 -825.59373 -0.0028017858 -0.0023686434 -0.025184237 0.019147523 -825.59373 0 Loop time of 0.764358 on 1 procs for 445 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 = -825.593436579 -825.593734716 -825.593734716 Force two-norm initial, final = 0.611196 4.26031e-05 Force max component initial, final = 0.572977 2.96226e-05 Final line search alpha, max atom move = 1 2.96226e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58554 | 0.58554 | 0.58554 | 0.0 | 76.61 Neigh | 0.080345 | 0.080345 | 0.080345 | 0.0 | 10.51 Comm | 0.028403 | 0.028403 | 0.028403 | 0.0 | 3.72 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.06 Other | | 0.06952 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 375127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375127 -825.62405 -825.62405 -133.39131 53.756583 -56.965275 -396.96524 -825.62405 0 375200 -825.62423 -825.62423 5.9631671 9.6114699 2.0282886 6.2497428 -825.62423 0 375300 -825.62424 -825.62424 -1.0671176 -1.7756167 -1.6651585 0.23942226 -825.62424 0 375370 -825.62424 -825.62424 -0.29664185 -0.025253794 -0.38618982 -0.47848193 -825.62424 0 Loop time of 0.424914 on 1 procs for 243 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 = -825.624051043 -825.62423773 -825.62423773 Force two-norm initial, final = 0.492943 0.000951072 Force max component initial, final = 0.466927 0.000562811 Final line search alpha, max atom move = 1 0.000562811 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31041 | 0.31041 | 0.31041 | 0.0 | 73.05 Neigh | 0.06093 | 0.06093 | 0.06093 | 0.0 | 14.34 Comm | 0.016237 | 0.016237 | 0.016237 | 0.0 | 3.82 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.06 Other | | 0.03705 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 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 : 375370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375370 -825.72056 -825.72056 -418.10892 207.33355 -176.24395 -1285.4164 -825.72056 0 375400 -825.72235 -825.72235 -263.88442 -217.17218 -412.99569 -161.48539 -825.72235 0 375500 -825.72252 -825.72252 3.8074858 3.0679357 4.5425042 3.8120175 -825.72252 0 375600 -825.72252 -825.72252 1.4822962 -3.6208891 4.9519858 3.1157918 -825.72252 0 375700 -825.72252 -825.72252 0.67759594 -2.5370135 2.2364274 2.333374 -825.72252 0 375800 -825.72252 -825.72252 0.0027688381 -0.0023280764 0.0069016254 0.0037329651 -825.72252 0 375821 -825.72252 -825.72252 -0.02141555 -0.011688385 0.019942729 -0.072500994 -825.72252 0 Loop time of 0.828553 on 1 procs for 451 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 = -825.720556958 -825.722521346 -825.722521346 Force two-norm initial, final = 1.60067 9.30444e-05 Force max component initial, final = 1.51191 8.52766e-05 Final line search alpha, max atom move = 1 8.52766e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60049 | 0.60049 | 0.60049 | 0.0 | 72.47 Neigh | 0.12019 | 0.12019 | 0.12019 | 0.0 | 14.51 Comm | 0.032095 | 0.032095 | 0.032095 | 0.0 | 3.87 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.06 Other | | 0.0752 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375821 -825.88268 -825.88268 -707.98061 314.86339 -295.12089 -2143.6843 -825.88268 0 375900 -825.88817 -825.88817 -59.809311 -29.177758 -19.725222 -130.52495 -825.88817 0 376000 -825.88824 -825.88824 -0.47194588 -0.42327752 1.6315487 -2.6241088 -825.88824 0 376100 -825.88825 -825.88825 -2.1672127 -0.37540069 -5.5417814 -0.58445593 -825.88825 0 376200 -825.88825 -825.88825 -0.1266154 0.08298797 0.67667959 -1.1395138 -825.88825 0 376300 -825.88825 -825.88825 0.028042986 0.00038238968 0.060235429 0.023511141 -825.88825 0 376400 -825.88825 -825.88825 -0.072849938 -0.024711108 -0.12670573 -0.067132974 -825.88825 0 376500 -825.88825 -825.88825 -0.0044045663 -0.0062369157 -0.0011963568 -0.0057804264 -825.88825 0 376600 -825.88825 -825.88825 -8.3961056e-07 -2.8280392e-06 -1.3839793e-06 1.6931868e-06 -825.88825 0 376641 -825.88825 -825.88825 -1.8447949e-09 -3.0387473e-09 1.3280548e-08 -1.5776185e-08 -825.88825 0 Loop time of 1.41782 on 1 procs for 820 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 = -825.882678488 -825.88824542 -825.88824542 Force two-norm initial, final = 2.66407 9.67213e-11 Force max component initial, final = 2.52117 2.35553e-11 Final line search alpha, max atom move = 1 2.35553e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1073 | 1.1073 | 1.1073 | 0.0 | 78.10 Neigh | 0.12995 | 0.12995 | 0.12995 | 0.0 | 9.17 Comm | 0.049623 | 0.049623 | 0.049623 | 0.0 | 3.50 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.06 Other | | 0.1299 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376641 -826.10954 -826.10954 -976.66123 397.71182 -400.58507 -2927.1104 -826.10954 0 376700 -826.11995 -826.11995 26.233349 -32.477244 53.711573 57.465719 -826.11995 0 376800 -826.12022 -826.12022 3.4397996 2.657228 13.464182 -5.8020113 -826.12022 0 376900 -826.12023 -826.12023 -4.174249 -1.7375225 0.29975534 -11.08498 -826.12023 0 377000 -826.12023 -826.12023 3.3641257 0.33686857 4.7104585 5.0450501 -826.12023 0 377100 -826.12023 -826.12023 0.020953131 0.52008454 -0.11261255 -0.34461259 -826.12023 0 377200 -826.12023 -826.12023 0.00036811197 -2.2144391e-05 -0.00014640117 0.0012728815 -826.12023 0 377300 -826.12023 -826.12023 2.9787039e-05 0.00028711159 4.5082645e-05 -0.00024283312 -826.12023 0 377400 -826.12023 -826.12023 3.7504922e-07 5.5034819e-07 1.9451396e-07 3.8028552e-07 -826.12023 0 377500 -826.12023 -826.12023 3.3103245e-08 1.1944572e-08 -2.16598e-08 1.0902496e-07 -826.12023 0 377513 -826.12023 -826.12023 5.2703692e-09 5.4137109e-09 4.7722651e-09 5.6251315e-09 -826.12023 0 Loop time of 2.60556 on 1 procs for 872 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 = -826.109535679 -826.12023232 -826.12023232 Force two-norm initial, final = 3.63426 2.24817e-11 Force max component initial, final = 3.44198 6.61466e-12 Final line search alpha, max atom move = 1 6.61466e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0295 | 2.0295 | 2.0295 | 0.0 | 77.89 Neigh | 0.26013 | 0.26013 | 0.26013 | 0.0 | 9.98 Comm | 0.07982 | 0.07982 | 0.07982 | 0.0 | 3.06 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.04 Other | | 0.2349 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 146 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 : 377513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377513 -826.39851 -826.39851 -1209.6985 511.26348 -499.71627 -3640.6428 -826.39851 0 377600 -826.41499 -826.41499 -72.384282 103.70778 -328.5242 7.6635707 -826.41499 0 377700 -826.4154 -826.4154 8.2501237 29.78688 -10.813588 5.7770788 -826.4154 0 377800 -826.4154 -826.4154 -0.60509559 -3.3819732 0.43753745 1.129149 -826.4154 0 377900 -826.4154 -826.4154 -4.5639579 -6.307279 -0.87155208 -6.5130427 -826.4154 0 378000 -826.4154 -826.4154 -1.0099611 -0.52037167 -1.7137541 -0.79575764 -826.4154 0 378100 -826.4154 -826.4154 0.40485661 0.34089052 0.32239954 0.55127976 -826.4154 0 378200 -826.4154 -826.4154 0.098906901 -0.36970117 0.24388775 0.42253412 -826.4154 0 378300 -826.4154 -826.4154 -0.1107394 -0.21374699 0.063439276 -0.18191049 -826.4154 0 378400 -826.4154 -826.4154 -0.0014160028 -0.0015748298 -0.00086142249 -0.0018117561 -826.4154 0 378417 -826.4154 -826.4154 0.0017164127 0.011518705 -0.0069078722 0.000538405 -826.4154 0 Loop time of 3.12098 on 1 procs for 904 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 = -826.39850966 -826.415404256 -826.415404256 Force two-norm initial, final = 4.52384 1.60394e-05 Force max component initial, final = 4.28004 1.35371e-05 Final line search alpha, max atom move = 1 1.35371e-05 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3406 | 2.3406 | 2.3406 | 0.0 | 75.00 Neigh | 0.34507 | 0.34507 | 0.34507 | 0.0 | 11.06 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 3.53 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.03 Other | | 0.324 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 193 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378417 -826.74247 -826.74247 -1423.7605 616.98788 -638.09916 -4250.1701 -826.74247 0 378500 -826.76531 -826.76531 93.439752 -52.118441 -5.1620071 337.59971 -826.76531 0 378600 -826.76581 -826.76581 -58.936105 -85.372523 -12.383073 -79.052718 -826.76581 0 378700 -826.76585 -826.76585 -0.36561339 -0.050705191 -2.378233 1.332098 -826.76585 0 378800 -826.76585 -826.76585 0.23887725 0.24096058 0.22099882 0.25467233 -826.76585 0 378900 -826.76585 -826.76585 -0.083943906 -0.05471258 -0.2317751 0.034655965 -826.76585 0 379000 -826.76585 -826.76585 -0.0051948837 -0.016285261 -0.0037184112 0.0044190216 -826.76585 0 379100 -826.76585 -826.76585 -0.01217106 -0.021044675 -0.0072787109 -0.0081897947 -826.76585 0 379200 -826.76585 -826.76585 -1.5829618e-05 1.9911221e-05 3.2656235e-05 -0.00010005631 -826.76585 0 379267 -826.76585 -826.76585 1.7050368e-07 1.4316465e-07 2.7290751e-07 9.5438885e-08 -826.76585 0 Loop time of 2.90981 on 1 procs for 850 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 = -826.742473988 -826.765849527 -826.765849527 Force two-norm initial, final = 5.29274 4.7198e-10 Force max component initial, final = 4.99521 3.20657e-10 Final line search alpha, max atom move = 1 3.20657e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.086 | 2.086 | 2.086 | 0.0 | 71.69 Neigh | 0.43728 | 0.43728 | 0.43728 | 0.0 | 15.03 Comm | 0.083593 | 0.083593 | 0.083593 | 0.0 | 2.87 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.03 Other | | 0.3018 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379267 -827.12724 -827.12724 -1597.1113 668.6223 -751.63877 -4708.3176 -827.12724 0 379300 -827.15374 -827.15374 -129.52942 -287.59364 -5.7499145 -95.244708 -827.15374 0 379400 -827.15578 -827.15578 -136.95388 -31.209837 -260.12464 -119.52718 -827.15578 0 379500 -827.15581 -827.15581 -0.80055051 -0.89895008 0.21244674 -1.7151482 -827.15581 0 379600 -827.15581 -827.15581 -2.6914986 -6.6116074 -6.202513 4.7396247 -827.15581 0 379700 -827.15581 -827.15581 -0.043176899 -2.3482228 0.76935113 1.449341 -827.15581 0 379800 -827.15581 -827.15581 -1.0986468 -0.26825253 -1.5931261 -1.4345618 -827.15581 0 379900 -827.15581 -827.15581 -0.006351849 -0.0040116229 -0.010241621 -0.0048023034 -827.15581 0 380000 -827.15581 -827.15581 0.0018262962 0.0014999859 0.0022549216 0.0017239812 -827.15581 0 380100 -827.15581 -827.15581 2.5095812e-07 1.8306807e-05 -1.8942785e-05 1.388853e-06 -827.15581 0 380200 -827.15581 -827.15581 2.1578612e-08 -2.1782205e-08 -7.0467257e-09 9.3564767e-08 -827.15581 0 Loop time of 3.17605 on 1 procs for 933 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 = -827.127237975 -827.155807914 -827.155807914 Force two-norm initial, final = 5.86397 1.20384e-10 Force max component initial, final = 5.53185 1.09936e-10 Final line search alpha, max atom move = 1 1.09936e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3066 | 2.3066 | 2.3066 | 0.0 | 72.62 Neigh | 0.39914 | 0.39914 | 0.39914 | 0.0 | 12.57 Comm | 0.10169 | 0.10169 | 0.10169 | 0.0 | 3.20 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.03 Other | | 0.3674 | | | 11.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380200 -827.52614 -827.52614 -1582.1368 749.16127 -826.13698 -4669.4347 -827.52614 0 380300 -827.55526 -827.55526 -374.53896 -555.58696 -538.63016 -29.399766 -827.55526 0 380400 -827.55541 -827.55541 4.3632925 3.7852924 5.2874172 4.0171679 -827.55541 0 380500 -827.55542 -827.55542 2.3745903 4.1380829 -0.04396088 3.0296488 -827.55542 0 380600 -827.55542 -827.55542 -4.7715563 -8.4047238 -6.5347404 0.62479527 -827.55542 0 380700 -827.55542 -827.55542 0.93929018 0.23694795 1.2121745 1.3687481 -827.55542 0 380800 -827.55542 -827.55542 0.13920873 0.25213602 0.031723737 0.13376642 -827.55542 0 380900 -827.55542 -827.55542 0.32826899 0.062929648 -0.078955203 1.0008325 -827.55542 0 381000 -827.55542 -827.55542 0.051349932 0.050659445 0.030894011 0.072496342 -827.55542 0 381100 -827.55542 -827.55542 -0.0029649055 -0.001303663 -0.0039130188 -0.0036780347 -827.55542 0 381200 -827.55542 -827.55542 3.7384998e-05 4.5832803e-05 2.4985991e-05 4.13362e-05 -827.55542 0 381228 -827.55542 -827.55542 2.9180097e-06 2.3961833e-06 5.5960023e-06 7.6184341e-07 -827.55542 0 Loop time of 3.57766 on 1 procs for 1028 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 = -827.526142679 -827.555420948 -827.555420948 Force two-norm initial, final = 5.85355 1.12436e-08 Force max component initial, final = 5.4842 6.5707e-09 Final line search alpha, max atom move = 1 6.5707e-09 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5545 | 2.5545 | 2.5545 | 0.0 | 71.40 Neigh | 0.52231 | 0.52231 | 0.52231 | 0.0 | 14.60 Comm | 0.14177 | 0.14177 | 0.14177 | 0.0 | 3.96 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.01 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.03 Other | | 0.3578 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 211 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381228 -827.89166 -827.89166 -1419.0295 787.50049 -861.16845 -4183.4205 -827.89166 0 381300 -827.91495 -827.91495 96.375981 262.21737 14.787946 12.122625 -827.91495 0 381400 -827.91554 -827.91554 -22.424029 -14.094623 7.8119286 -60.989391 -827.91554 0 381500 -827.91557 -827.91557 4.606306 8.2689117 11.015907 -5.4659004 -827.91557 0 381600 -827.91557 -827.91557 2.998129 6.7913458 -8.7000052 10.903046 -827.91557 0 381700 -827.91557 -827.91557 0.12498776 -0.048718054 0.24362695 0.18005439 -827.91557 0 381800 -827.91557 -827.91557 0.0049673254 0.0025237044 0.0074828887 0.0048953831 -827.91557 0 381900 -827.91557 -827.91557 1.3021056e-05 6.942735e-05 -1.6646928e-05 -1.3717254e-05 -827.91557 0 382000 -827.91557 -827.91557 -2.6879931e-07 -1.7840868e-06 1.5722678e-06 -5.9457892e-07 -827.91557 0 382062 -827.91557 -827.91557 -5.529942e-08 -2.2106307e-08 -6.6382365e-08 -7.7409587e-08 -827.91557 0 Loop time of 2.91462 on 1 procs for 834 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 = -827.891656746 -827.915569558 -827.915569558 Force two-norm initial, final = 5.2941 1.25517e-10 Force max component initial, final = 4.91167 9.08914e-11 Final line search alpha, max atom move = 1 9.08914e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2447 | 2.2447 | 2.2447 | 0.0 | 77.02 Neigh | 0.40209 | 0.40209 | 0.40209 | 0.0 | 13.80 Comm | 0.069621 | 0.069621 | 0.069621 | 0.0 | 2.39 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.03 Other | | 0.1971 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 204 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382062 -828.15723 -828.15723 -1022.0157 778.46542 -847.33373 -2997.1789 -828.15723 0 382100 -828.16845 -828.16845 105.33744 34.463764 -85.047497 366.59604 -828.16845 0 382200 -828.16934 -828.16934 34.574054 27.189095 16.083033 60.450035 -828.16934 0 382300 -828.16936 -828.16936 3.4359088 7.1829135 12.768131 -9.6433177 -828.16936 0 382400 -828.16937 -828.16937 -0.031452711 -0.16193577 -0.97865559 1.0462332 -828.16937 0 382500 -828.16937 -828.16937 0.0072740562 -0.015147454 0.054759665 -0.017790042 -828.16937 0 382600 -828.16937 -828.16937 0.01602903 0.030457454 0.023030819 -0.0054011831 -828.16937 0 382700 -828.16937 -828.16937 8.7420185e-05 -0.0020403885 0.0017509286 0.00055172048 -828.16937 0 382712 -828.16937 -828.16937 7.2984004e-05 0.0015127491 -0.00035009007 -0.00094370706 -828.16937 0 Loop time of 2.27382 on 1 procs for 650 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 = -828.157228363 -828.1693652 -828.1693652 Force two-norm initial, final = 3.90502 2.2383e-06 Force max component initial, final = 3.51785 1.77487e-06 Final line search alpha, max atom move = 1 1.77487e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5985 | 1.5985 | 1.5985 | 0.0 | 70.30 Neigh | 0.32687 | 0.32687 | 0.32687 | 0.0 | 14.38 Comm | 0.11567 | 0.11567 | 0.11567 | 0.0 | 5.09 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.03 Other | | 0.2319 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382712 -828.24531 -828.24531 -315.2684 735.95863 -714.83664 -966.92719 -828.24531 0 382800 -828.24661 -828.24661 -57.817436 -103.83013 31.753192 -101.37537 -828.24661 0 382900 -828.24663 -828.24663 -6.8149263 -14.593979 -0.47082025 -5.37998 -828.24663 0 383000 -828.24663 -828.24663 -0.49033648 0.63424347 -1.4972349 -0.60801797 -828.24663 0 383100 -828.24663 -828.24663 -0.17585112 0.050590229 -0.010653595 -0.56748999 -828.24663 0 383200 -828.24663 -828.24663 -4.2836917e-05 -8.3540312e-05 -0.00037323651 0.00032826608 -828.24663 0 383300 -828.24663 -828.24663 2.4975423e-06 -1.6051646e-05 3.0016578e-05 -6.472305e-06 -828.24663 0 383400 -828.24663 -828.24663 -1.57135e-08 -1.1098913e-07 1.0391955e-08 5.3456675e-08 -828.24663 0 383440 -828.24663 -828.24663 -4.3903535e-09 1.1701501e-08 1.1708406e-08 -3.6580968e-08 -828.24663 0 Loop time of 2.39182 on 1 procs for 728 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 = -828.245311927 -828.246632269 -828.246632269 Force two-norm initial, final = 1.68756 8.48631e-11 Force max component initial, final = 1.13466 4.29278e-11 Final line search alpha, max atom move = 1 4.29278e-11 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9189 | 1.9189 | 1.9189 | 0.0 | 80.23 Neigh | 0.17802 | 0.17802 | 0.17802 | 0.0 | 7.44 Comm | 0.11388 | 0.11388 | 0.11388 | 0.0 | 4.76 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.03 Other | | 0.1801 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 102 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 : 383440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383440 -828.10468 -828.10468 611.01386 636.14478 -493.04177 1689.9386 -828.10468 0 383500 -828.10808 -828.10808 38.919656 73.177962 58.610785 -15.029778 -828.10808 0 383600 -828.10818 -828.10818 -5.0645109 -4.1871262 -7.6823995 -3.3240069 -828.10818 0 383700 -828.10818 -828.10818 3.2241019 4.3495603 1.7867074 3.5360379 -828.10818 0 383800 -828.10818 -828.10818 -0.23940791 -3.0420244 0.34484881 1.9789518 -828.10818 0 383900 -828.10818 -828.10818 0.0068725655 0.029252634 0.027862149 -0.036497087 -828.10818 0 384000 -828.10818 -828.10818 0.00019352742 -0.0015910332 0.0012796414 0.00089197406 -828.10818 0 384100 -828.10818 -828.10818 -2.9658502e-05 1.2043529e-05 -6.4888747e-05 -3.6130288e-05 -828.10818 0 384200 -828.10818 -828.10818 7.5244292e-10 3.1491983e-09 -9.8610273e-09 8.9691577e-09 -828.10818 0 384248 -828.10818 -828.10818 -3.9698177e-08 -4.5897647e-08 -4.5860496e-08 -2.7336387e-08 -828.10818 0 Loop time of 2.11608 on 1 procs for 808 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 = -828.104682703 -828.108182059 -828.108182059 Force two-norm initial, final = 2.27091 8.3221e-11 Force max component initial, final = 1.98297 5.38603e-11 Final line search alpha, max atom move = 1 5.38603e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 74.42 Neigh | 0.27867 | 0.27867 | 0.27867 | 0.0 | 13.17 Comm | 0.062226 | 0.062226 | 0.062226 | 0.0 | 2.94 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.04 Other | | 0.1992 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384248 -827.74902 -827.74902 1510.7985 422.7432 -215.30533 4324.9575 -827.74902 0 384300 -827.77027 -827.77027 37.691614 61.23769 15.739735 36.097416 -827.77027 0 384400 -827.77093 -827.77093 8.0090985 20.180229 29.027682 -25.180615 -827.77093 0 384500 -827.77095 -827.77095 4.5125918 4.1840262 5.9787184 3.3750308 -827.77095 0 384600 -827.77096 -827.77096 -2.2667873 -1.8427259 -4.6461078 -0.31152808 -827.77096 0 384700 -827.77096 -827.77096 0.47375691 1.0717166 -0.14058073 0.49013488 -827.77096 0 384800 -827.77096 -827.77096 0.06009901 0.099345175 0.15038328 -0.069431425 -827.77096 0 384900 -827.77096 -827.77096 3.8914894e-05 3.0415978e-05 5.0948895e-05 3.537981e-05 -827.77096 0 385000 -827.77096 -827.77096 6.0268021e-08 4.7269254e-08 8.701133e-08 4.6523478e-08 -827.77096 0 385020 -827.77096 -827.77096 -2.6972385e-07 -3.4533325e-07 -6.2981501e-08 -4.0085679e-07 -827.77096 0 Loop time of 2.75478 on 1 procs for 772 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 = -827.749022979 -827.770957359 -827.770957359 Force two-norm initial, final = 5.31927 6.27044e-10 Force max component initial, final = 5.07549 4.70388e-10 Final line search alpha, max atom move = 1 4.70388e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0167 | 2.0167 | 2.0167 | 0.0 | 73.21 Neigh | 0.38805 | 0.38805 | 0.38805 | 0.0 | 14.09 Comm | 0.11528 | 0.11528 | 0.11528 | 0.0 | 4.18 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.03 Other | | 0.2337 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385020 -827.25251 -827.25251 2213.2011 198.22652 27.327382 6414.0494 -827.25251 0 385100 -827.2974 -827.2974 -23.451923 -9.3546871 -31.342375 -29.658708 -827.2974 0 385200 -827.29793 -827.29793 -36.070296 -40.946192 -25.386297 -41.878398 -827.29793 0 385300 -827.29794 -827.29794 -1.1178453 -2.2783594 -1.8045042 0.72932759 -827.29794 0 385400 -827.29795 -827.29795 -1.2061065 -0.98006702 -0.96392716 -1.6743253 -827.29795 0 385500 -827.29795 -827.29795 -1.0111707 -0.78417563 -1.3102555 -0.93908091 -827.29795 0 385600 -827.29795 -827.29795 0.14039608 0.71676633 0.11435899 -0.40993707 -827.29795 0 385700 -827.29795 -827.29795 -0.00097345193 0.034395134 -0.13605382 0.098738331 -827.29795 0 385800 -827.29795 -827.29795 -0.002310767 -0.029136801 0.0098847229 0.012319777 -827.29795 0 385900 -827.29795 -827.29795 1.8298436e-06 1.7814008e-06 2.9489877e-06 7.5914228e-07 -827.29795 0 386000 -827.29795 -827.29795 4.2903316e-08 2.6723121e-08 4.0779818e-08 6.120701e-08 -827.29795 0 386093 -827.29795 -827.29795 -5.4574869e-09 1.1051612e-07 -8.22172e-08 -4.4671383e-08 -827.29795 0 Loop time of 3.63553 on 1 procs for 1073 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 = -827.252506238 -827.297945349 -827.297945349 Force two-norm initial, final = 7.84145 1.7865e-10 Force max component initial, final = 7.52921 1.29799e-10 Final line search alpha, max atom move = 1 1.29799e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8518 | 2.8518 | 2.8518 | 0.0 | 78.44 Neigh | 0.343 | 0.343 | 0.343 | 0.0 | 9.43 Comm | 0.086003 | 0.086003 | 0.086003 | 0.0 | 2.37 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.03 Other | | 0.3533 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 195 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386093 -826.70381 -826.70381 2495.3231 -121.82031 166.6627 7441.1268 -826.70381 0 386100 -826.74406 -826.74406 628.80252 552.7395 467.97379 865.69427 -826.74406 0 386200 -826.76299 -826.76299 -266.42207 -380.26417 -105.37473 -313.6273 -826.76299 0 386300 -826.7635 -826.7635 3.4539628 -1.5214643 5.3552961 6.5280566 -826.7635 0 386400 -826.76352 -826.76352 -2.1875059 -2.3048937 -1.99106 -2.2665639 -826.76352 0 386500 -826.76352 -826.76352 -0.045696112 -0.27163832 0.30166933 -0.16711935 -826.76352 0 386600 -826.76352 -826.76352 -0.053871846 -0.19453332 0.24640295 -0.21348517 -826.76352 0 386700 -826.76352 -826.76352 -0.022183125 -0.060107935 -0.018383754 0.011942314 -826.76352 0 386800 -826.76352 -826.76352 -0.00043941018 -0.024673203 0.024364371 -0.0010093986 -826.76352 0 386900 -826.76352 -826.76352 3.3906305e-05 3.0531635e-05 2.7755565e-05 4.3431715e-05 -826.76352 0 386980 -826.76352 -826.76352 -4.7271275e-08 -6.3883197e-09 -6.2578733e-08 -7.2846772e-08 -826.76352 0 Loop time of 3.21947 on 1 procs for 887 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 = -826.703805832 -826.763516957 -826.763516957 Force two-norm initial, final = 9.09891 2.0872e-10 Force max component initial, final = 8.73849 8.55411e-11 Final line search alpha, max atom move = 1 8.55411e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4012 | 2.4012 | 2.4012 | 0.0 | 74.59 Neigh | 0.44445 | 0.44445 | 0.44445 | 0.0 | 13.81 Comm | 0.10675 | 0.10675 | 0.10675 | 0.0 | 3.32 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.03 Other | | 0.2658 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 203 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386980 -826.16375 -826.16375 2574.8298 -259.16088 246.97646 7736.6738 -826.16375 0 387000 -826.21889 -826.21889 -634.20189 99.910169 -965.20502 -1037.3108 -826.21889 0 387100 -826.22595 -826.22595 -51.963027 -11.902762 -95.573934 -48.412384 -826.22595 0 387200 -826.22625 -826.22625 -10.729751 -10.083421 -21.115676 -0.99015396 -826.22625 0 387300 -826.22626 -826.22626 3.7163523 6.2061469 0.96041768 3.9824923 -826.22626 0 387400 -826.22626 -826.22626 -0.36375151 -0.24446009 -0.20376776 -0.64302668 -826.22626 0 387500 -826.22626 -826.22626 -0.74195917 -0.027089103 -1.2405238 -0.95826457 -826.22626 0 387600 -826.22626 -826.22626 -0.14361592 -1.1700326 0.53784377 0.20134107 -826.22626 0 387700 -826.22626 -826.22626 -0.0010937202 -0.032269008 -0.025619346 0.054607193 -826.22626 0 387800 -826.22626 -826.22626 -0.00034211154 -0.00029142426 -0.00028394903 -0.00045096133 -826.22626 0 387900 -826.22626 -826.22626 4.1931892e-08 6.8794158e-08 2.6491048e-08 3.051047e-08 -826.22626 0 387995 -826.22626 -826.22626 -3.1917433e-08 -3.4863259e-08 -4.6336007e-09 -5.625544e-08 -826.22626 0 Loop time of 3.48801 on 1 procs for 1015 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 = -826.16375045 -826.226263444 -826.226263444 Force two-norm initial, final = 9.45831 7.87923e-11 Force max component initial, final = 9.0899 6.60914e-11 Final line search alpha, max atom move = 1 6.60914e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6851 | 2.6851 | 2.6851 | 0.0 | 76.98 Neigh | 0.46962 | 0.46962 | 0.46962 | 0.0 | 13.46 Comm | 0.097818 | 0.097818 | 0.097818 | 0.0 | 2.80 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011215 | 0.0011215 | 0.0011215 | 0.0 | 0.03 Other | | 0.2341 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 187 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387995 -825.66664 -825.66664 2430.2229 -381.62978 272.07834 7400.2203 -825.66664 0 388000 -825.70151 -825.70151 -5054.4 -4985.2813 -4204.3364 -5973.5822 -825.70151 0 388100 -825.7226 -825.7226 27.22701 8.2916791 45.408422 27.980928 -825.7226 0 388200 -825.7231 -825.7231 107.20658 169.53691 136.88128 15.201541 -825.7231 0 388300 -825.72312 -825.72312 0.30037957 -2.285775 7.7116091 -4.5246953 -825.72312 0 388400 -825.72312 -825.72312 -0.51547301 -1.1068823 -0.44030747 0.00077069738 -825.72312 0 388500 -825.72312 -825.72312 -0.15310316 -0.16634437 -0.14979453 -0.14317058 -825.72312 0 388600 -825.72312 -825.72312 0.0048740768 0.021667929 -0.016713478 0.0096677796 -825.72312 0 388700 -825.72312 -825.72312 0.00095418683 0.0013316527 0.0005178595 0.0010130483 -825.72312 0 388800 -825.72312 -825.72312 0.0010307495 0.00053333254 0.00010548995 0.002453426 -825.72312 0 388877 -825.72312 -825.72312 -0.00023794403 -0.00026143784 -0.00022392546 -0.00022846878 -825.72312 0 Loop time of 2.72434 on 1 procs for 882 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 = -825.666638068 -825.723118711 -825.723118711 Force two-norm initial, final = 9.04991 4.86628e-07 Force max component initial, final = 8.69899 3.07504e-07 Final line search alpha, max atom move = 1 3.07504e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0213 | 2.0213 | 2.0213 | 0.0 | 74.20 Neigh | 0.36102 | 0.36102 | 0.36102 | 0.0 | 13.25 Comm | 0.11298 | 0.11298 | 0.11298 | 0.0 | 4.15 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.04 Other | | 0.2278 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 184 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 : 388877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388877 -825.22906 -825.22906 2179.0551 -445.87873 247.29605 6735.748 -825.22906 0 388900 -825.27097 -825.27097 -157.3419 -122.84246 -156.31631 -192.86694 -825.27097 0 389000 -825.27525 -825.27525 -12.754106 93.568192 13.284354 -145.11486 -825.27525 0 389100 -825.27539 -825.27539 -5.1015738 3.4265238 4.4647555 -23.196001 -825.27539 0 389200 -825.2754 -825.2754 4.0238821 4.0152432 5.0983078 2.9580952 -825.2754 0 389300 -825.2754 -825.2754 0.70121684 0.88753393 0.80595961 0.41015696 -825.2754 0 389400 -825.2754 -825.2754 -0.048129535 -0.19286143 0.066245246 -0.017772426 -825.2754 0 389500 -825.2754 -825.2754 -0.00033943864 -0.0001744023 -6.8180362e-05 -0.00077573326 -825.2754 0 389600 -825.2754 -825.2754 3.1531023e-05 8.0450569e-05 -1.6756754e-05 3.0899254e-05 -825.2754 0 389700 -825.2754 -825.2754 2.3626299e-07 1.8134529e-07 2.2886236e-08 5.0455745e-07 -825.2754 0 389750 -825.2754 -825.2754 7.0730026e-08 9.4011278e-08 1.0669023e-07 1.1488566e-08 -825.2754 0 Loop time of 2.74569 on 1 procs for 873 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 = -825.229058403 -825.275404194 -825.275404194 Force two-norm initial, final = 8.23718 1.8194e-10 Force max component initial, final = 7.92184 1.25529e-10 Final line search alpha, max atom move = 1 1.25529e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0148 | 2.0148 | 2.0148 | 0.0 | 73.38 Neigh | 0.31016 | 0.31016 | 0.31016 | 0.0 | 11.30 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 4.09 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.04 Other | | 0.307 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59521 ave 59521 max 59521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59521 Ave neighs/atom = 513.112 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389750 -824.8573 -824.8573 1863.5312 -437.10895 224.69653 5803.0062 -824.8573 0 389800 -824.89062 -824.89062 -173.58447 -77.875932 -68.610586 -374.26689 -824.89062 0 389900 -824.89207 -824.89207 -51.787235 -55.278703 -33.828134 -66.254868 -824.89207 0 390000 -824.89207 -824.89207 2.2190817 1.7671961 1.6622376 3.2278113 -824.89207 0 390100 -824.89208 -824.89208 0.12676252 0.17350609 0.13506777 0.071713702 -824.89208 0 390200 -824.89208 -824.89208 -0.10651971 -0.15989501 -0.048733347 -0.11093077 -824.89208 0 390300 -824.89208 -824.89208 0.00069972572 0.0027546914 0.0043113377 -0.004966852 -824.89208 0 390400 -824.89208 -824.89208 -2.5043103e-05 0.00014125385 -0.00023421745 1.7834295e-05 -824.89208 0 390500 -824.89208 -824.89208 4.8883655e-06 2.3183243e-06 6.0103173e-06 6.3364548e-06 -824.89208 0 390600 -824.89208 -824.89208 3.8050986e-08 -1.0208387e-08 7.7310661e-08 4.7050684e-08 -824.89208 0 390666 -824.89208 -824.89208 1.930984e-08 2.2167738e-09 2.5794124e-08 2.9918623e-08 -824.89208 0 Loop time of 3.06916 on 1 procs for 916 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 = -824.857304443 -824.892077971 -824.892077971 Force two-norm initial, final = 7.10134 4.80646e-11 Force max component initial, final = 6.82804 3.5203e-11 Final line search alpha, max atom move = 1 3.5203e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2978 | 2.2978 | 2.2978 | 0.0 | 74.87 Neigh | 0.32461 | 0.32461 | 0.32461 | 0.0 | 10.58 Comm | 0.10795 | 0.10795 | 0.10795 | 0.0 | 3.52 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.04 Other | | 0.3374 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390666 -824.5507 -824.5507 1527.7035 -433.8814 207.96104 4809.0309 -824.5507 0 390700 -824.57359 -824.57359 -594.76105 -169.94347 -261.03358 -1353.3061 -824.57359 0 390800 -824.57491 -824.57491 -24.690044 -57.995504 -32.875009 16.80038 -824.57491 0 390900 -824.57493 -824.57493 -2.5267581 -7.9722557 -9.4717007 9.8636821 -824.57493 0 391000 -824.57493 -824.57493 0.93383864 4.4809373 1.9693411 -3.6487625 -824.57493 0 391100 -824.57493 -824.57493 -0.11409823 -0.17148279 -0.41573233 0.24492043 -824.57493 0 391200 -824.57493 -824.57493 0.00032707957 0.00026012375 0.0024670848 -0.0017459699 -824.57493 0 391300 -824.57493 -824.57493 -3.6054892e-05 7.9020138e-05 -9.333497e-05 -9.3849843e-05 -824.57493 0 391400 -824.57493 -824.57493 -1.1697172e-06 -9.8719797e-07 -3.6073967e-07 -2.1612139e-06 -824.57493 0 391500 -824.57493 -824.57493 6.3244183e-08 1.5714042e-07 -1.3765058e-08 4.6357185e-08 -824.57493 0 391517 -824.57493 -824.57493 -8.7944837e-09 2.6895663e-08 -2.3533325e-08 -2.9745789e-08 -824.57493 0 Loop time of 1.73969 on 1 procs for 851 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.550699139 -824.57493216 -824.57493216 Force two-norm initial, final = 5.89277 5.81866e-11 Force max component initial, final = 5.6608 3.50141e-11 Final line search alpha, max atom move = 1 3.50141e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2814 | 1.2814 | 1.2814 | 0.0 | 73.66 Neigh | 0.20796 | 0.20796 | 0.20796 | 0.0 | 11.95 Comm | 0.060653 | 0.060653 | 0.060653 | 0.0 | 3.49 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.05 Other | | 0.1884 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 178 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 : 391517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391517 -824.30801 -824.30801 1215.4149 -353.09201 157.8115 3841.5251 -824.30801 0 391600 -824.32311 -824.32311 120.92715 149.30252 -30.737012 244.21594 -824.32311 0 391700 -824.32354 -824.32354 1.0307828 8.8002121 -3.1036353 -2.6042283 -824.32354 0 391800 -824.32354 -824.32354 -0.39772629 -1.0554267 -0.43948275 0.30173054 -824.32354 0 391900 -824.32354 -824.32354 -0.089923751 -0.43536318 -0.051324558 0.21691648 -824.32354 0 392000 -824.32354 -824.32354 -0.5804079 -1.2775106 -0.90053376 0.43682069 -824.32354 0 392100 -824.32354 -824.32354 -0.071127336 -0.15635202 -0.09385063 0.036820648 -824.32354 0 392200 -824.32354 -824.32354 -0.068961389 -0.039206909 -0.15608813 -0.01158913 -824.32354 0 392300 -824.32354 -824.32354 0.00052096476 -0.0032268307 0.0025718084 0.0022179166 -824.32354 0 392400 -824.32354 -824.32354 2.130157e-05 2.4548799e-05 -1.9733853e-06 4.1329297e-05 -824.32354 0 392500 -824.32354 -824.32354 8.0471026e-06 8.147276e-06 3.5990099e-06 1.2395022e-05 -824.32354 0 392532 -824.32354 -824.32354 -4.5478948e-08 -2.2693353e-08 -7.4961531e-08 -3.878196e-08 -824.32354 0 Loop time of 2.78453 on 1 procs for 1015 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 = -824.308008953 -824.323540077 -824.323540077 Force two-norm initial, final = 4.70495 1.30643e-10 Force max component initial, final = 4.52349 8.82916e-11 Final line search alpha, max atom move = 1 8.82916e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2605 | 2.2605 | 2.2605 | 0.0 | 81.18 Neigh | 0.20232 | 0.20232 | 0.20232 | 0.0 | 7.27 Comm | 0.096823 | 0.096823 | 0.096823 | 0.0 | 3.48 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.01 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.04 Other | | 0.2235 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 392532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392532 -824.12767 -824.12767 905.23717 -284.23744 141.48515 2858.4638 -824.12767 0 392600 -824.13618 -824.13618 -34.335789 -222.07951 43.748543 75.323603 -824.13618 0 392700 -824.13638 -824.13638 16.85656 32.476569 24.181392 -6.0882812 -824.13638 0 392800 -824.13639 -824.13639 -0.27944772 0.064536953 -0.0041430588 -0.89873707 -824.13639 0 392900 -824.13639 -824.13639 -2.9688799 -3.0598062 -0.38208351 -5.4647501 -824.13639 0 393000 -824.13639 -824.13639 0.048566518 0.048504747 0.052207186 0.04498762 -824.13639 0 393100 -824.13639 -824.13639 0.00035102959 -0.00036505865 -0.00038437048 0.0018025179 -824.13639 0 393200 -824.13639 -824.13639 -0.00030583887 -0.00045757384 -0.00031669584 -0.00014324693 -824.13639 0 393300 -824.13639 -824.13639 -2.7646542e-06 6.0696362e-06 -1.3076404e-05 -1.2871951e-06 -824.13639 0 393332 -824.13639 -824.13639 2.2094035e-08 1.1744195e-07 7.1151889e-08 -1.2231173e-07 -824.13639 0 Loop time of 2.4505 on 1 procs for 800 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 = -824.127674779 -824.136390479 -824.136390479 Force two-norm initial, final = 3.50387 2.39042e-10 Force max component initial, final = 3.36687 1.44066e-10 Final line search alpha, max atom move = 1 1.44066e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8281 | 1.8281 | 1.8281 | 0.0 | 74.60 Neigh | 0.35913 | 0.35913 | 0.35913 | 0.0 | 14.66 Comm | 0.090996 | 0.090996 | 0.090996 | 0.0 | 3.71 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.04 Other | | 0.1711 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 146 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 : 393332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393332 -824.00785 -824.00785 583.20279 -214.38006 70.919749 1893.0687 -824.00785 0 393400 -824.0116 -824.0116 29.940842 18.77476 57.745598 13.302168 -824.0116 0 393500 -824.01172 -824.01172 -32.100872 -29.252513 -62.987046 -4.0630559 -824.01172 0 393600 -824.01173 -824.01173 -1.2695614 -1.9213514 -0.12663815 -1.7606947 -824.01173 0 393700 -824.01173 -824.01173 0.19300064 0.38996692 0.40721487 -0.21817986 -824.01173 0 393800 -824.01173 -824.01173 0.31530862 0.62833502 0.60421885 -0.28662801 -824.01173 0 393900 -824.01173 -824.01173 0.8648145 0.63840911 0.8979066 1.0581278 -824.01173 0 394000 -824.01173 -824.01173 0.44555877 0.65426204 0.38375538 0.29865888 -824.01173 0 394100 -824.01173 -824.01173 0.014032855 0.021109988 0.010963568 0.01002501 -824.01173 0 394200 -824.01173 -824.01173 -7.7506373e-05 -6.3964775e-05 -9.4896607e-05 -7.3657738e-05 -824.01173 0 394280 -824.01173 -824.01173 9.5486458e-08 3.4006778e-07 -1.9818789e-06 1.9282705e-06 -824.01173 0 Loop time of 2.55277 on 1 procs for 948 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 = -824.007845064 -824.011725433 -824.011725433 Force two-norm initial, final = 2.32224 3.28934e-09 Force max component initial, final = 2.23025 2.33518e-09 Final line search alpha, max atom move = 1 2.33518e-09 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.918 | 1.918 | 1.918 | 0.0 | 75.13 Neigh | 0.30908 | 0.30908 | 0.30908 | 0.0 | 12.11 Comm | 0.077767 | 0.077767 | 0.077767 | 0.0 | 3.05 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.04 Other | | 0.2467 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394280 -823.94709 -823.94709 329.11252 -57.527758 51.469785 993.39553 -823.94709 0 394300 -823.94801 -823.94801 -126.855 -26.390501 -75.691383 -278.48312 -823.94801 0 394400 -823.94814 -823.94814 -0.84653817 -1.8060242 0.047468844 -0.78105919 -823.94814 0 394500 -823.94814 -823.94814 2.1716408 5.5841857 -1.6851405 2.6158772 -823.94814 0 394600 -823.94814 -823.94814 -0.29250774 -0.2131766 -0.49630196 -0.16804465 -823.94814 0 394700 -823.94814 -823.94814 2.9489965e-05 0.00095181403 -0.00055361849 -0.00030972565 -823.94814 0 394800 -823.94814 -823.94814 4.8548919e-05 7.012558e-05 9.7547389e-05 -2.2026213e-05 -823.94814 0 394802 -823.94814 -823.94814 -1.4704472e-06 6.2300127e-06 -7.5963457e-06 -3.0450087e-06 -823.94814 0 Loop time of 1.48389 on 1 procs for 522 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 = -823.947094105 -823.948138419 -823.948138419 Force two-norm initial, final = 1.21173 1.77102e-08 Force max component initial, final = 1.1705 8.95129e-09 Final line search alpha, max atom move = 1 8.95129e-09 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2396 | 1.2396 | 1.2396 | 0.0 | 83.54 Neigh | 0.11367 | 0.11367 | 0.11367 | 0.0 | 7.66 Comm | 0.034854 | 0.034854 | 0.034854 | 0.0 | 2.35 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.04 Other | | 0.09507 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 394802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394802 -823.94502 -823.94502 4.3331795 -11.142017 -2.1956438 26.3372 -823.94502 0 394900 -823.94502 -823.94502 0.15547401 -0.51804767 0.74011911 0.24435059 -823.94502 0 395000 -823.94502 -823.94502 0.018800357 0.11355086 -0.032019103 -0.025130686 -823.94502 0 395100 -823.94502 -823.94502 0.0015058492 0.037049369 -0.0077899081 -0.024741913 -823.94502 0 395200 -823.94502 -823.94502 -3.2325127e-06 -0.00025427281 0.00026210002 -1.7524747e-05 -823.94502 0 395240 -823.94502 -823.94502 2.0232063e-08 8.7795398e-08 1.7717213e-07 -2.0427134e-07 -823.94502 0 Loop time of 1.40407 on 1 procs for 438 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 = -823.945015577 -823.945017773 -823.945017773 Force two-norm initial, final = 0.037201 7.8157e-10 Force max component initial, final = 0.0310351 2.40708e-10 Final line search alpha, max atom move = 1 2.40708e-10 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2029 | 1.2029 | 1.2029 | 0.0 | 85.67 Neigh | 0.0085464 | 0.0085464 | 0.0085464 | 0.0 | 0.61 Comm | 0.033082 | 0.033082 | 0.033082 | 0.0 | 2.36 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.03 Other | | 0.159 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 395240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395240 -824.00147 -824.00147 -244.47196 107.53221 -22.053986 -818.8941 -824.00147 0 395300 -824.00222 -824.00222 -52.941327 -27.483937 -17.497959 -113.84209 -824.00222 0 395400 -824.00225 -824.00225 -7.1425866 -8.7341911 -5.7044324 -6.9891364 -824.00225 0 395500 -824.00225 -824.00225 -1.1955727 -3.966275 0.13480675 0.24475006 -824.00225 0 395600 -824.00225 -824.00225 -0.12257171 -0.039394507 -0.20767604 -0.12064457 -824.00225 0 395700 -824.00225 -824.00225 5.9840429e-06 5.3604623e-05 -4.4166267e-05 8.5137727e-06 -824.00225 0 395800 -824.00225 -824.00225 1.3356157e-06 2.9798824e-06 1.386423e-06 -3.5945844e-07 -824.00225 0 395887 -824.00225 -824.00225 3.9808445e-08 -7.5518587e-08 -2.6297804e-07 4.5792197e-07 -824.00225 0 Loop time of 1.70851 on 1 procs for 647 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 = -824.001472969 -824.002249613 -824.002249613 Force two-norm initial, final = 1.00694 6.31149e-10 Force max component initial, final = 0.964967 5.39606e-10 Final line search alpha, max atom move = 1 5.39606e-10 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 71.08 Neigh | 0.27315 | 0.27315 | 0.27315 | 0.0 | 15.99 Comm | 0.05686 | 0.05686 | 0.05686 | 0.0 | 3.33 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.04 Other | | 0.1632 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 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 : 395887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395887 -824.11694 -824.11694 -521.31642 190.76588 -61.986521 -1692.7286 -824.11694 0 395900 -824.1196 -824.1196 -67.146185 -68.969157 -50.804446 -81.664953 -824.1196 0 396000 -824.12026 -824.12026 -18.023152 -4.0275545 -25.800287 -24.241614 -824.12026 0 396100 -824.12027 -824.12027 -2.9802714 -4.0962417 -2.3931445 -2.4514281 -824.12027 0 396200 -824.12027 -824.12027 -0.3125585 1.2374169 -0.95169121 -1.2234012 -824.12027 0 396300 -824.12027 -824.12027 0.051484828 0.42174582 -0.13144573 -0.13584562 -824.12027 0 396400 -824.12027 -824.12027 -0.051203639 -0.1675039 0.051574487 -0.037681504 -824.12027 0 396500 -824.12027 -824.12027 -0.023585153 0.093071033 -0.065259424 -0.098567068 -824.12027 0 396600 -824.12027 -824.12027 -0.069084839 -0.058228758 -0.088571332 -0.060454427 -824.12027 0 396700 -824.12027 -824.12027 -0.0005210407 -0.00041816823 -0.00055939434 -0.00058555954 -824.12027 0 396800 -824.12027 -824.12027 -3.0672525e-07 -1.6350303e-06 -5.7805658e-07 1.2929111e-06 -824.12027 0 396900 -824.12027 -824.12027 -5.6413293e-09 -9.5930489e-09 -5.1753931e-09 -2.155546e-09 -824.12027 0 396941 -824.12027 -824.12027 2.7237443e-08 -4.1368807e-08 1.4515871e-08 1.0856527e-07 -824.12027 0 Loop time of 3.70073 on 1 procs for 1054 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 = -824.116937171 -824.120266141 -824.120266141 Force two-norm initial, final = 2.07601 1.48717e-10 Force max component initial, final = 1.99455 1.27923e-10 Final line search alpha, max atom move = 1 1.27923e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9339 | 2.9339 | 2.9339 | 0.0 | 79.28 Neigh | 0.25322 | 0.25322 | 0.25322 | 0.0 | 6.84 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 3.11 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.01 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.05 Other | | 0.3966 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396941 -824.29271 -824.29271 -799.57317 239.55731 -102.97459 -2535.3022 -824.29271 0 397000 -824.30009 -824.30009 4.2069033 -61.844242 -2.728952 77.193904 -824.30009 0 397100 -824.30032 -824.30032 -40.095659 -35.170296 -56.338411 -28.778269 -824.30032 0 397200 -824.30033 -824.30033 0.17500942 -1.3701204 0.29269423 1.6024544 -824.30033 0 397300 -824.30033 -824.30033 0.95119449 1.349556 2.3157664 -0.81173897 -824.30033 0 397400 -824.30033 -824.30033 -0.1969343 -0.28265363 0.11480615 -0.42295541 -824.30033 0 397500 -824.30033 -824.30033 0.0013321028 -0.0011052011 0.0091512653 -0.0040497558 -824.30033 0 397600 -824.30033 -824.30033 8.0421142e-06 -7.0232429e-06 5.899415e-05 -2.7844565e-05 -824.30033 0 397700 -824.30033 -824.30033 -8.0807579e-10 6.4604354e-08 1.5516792e-07 -2.2219651e-07 -824.30033 0 397761 -824.30033 -824.30033 -8.9985529e-08 -1.0656855e-07 -1.0055613e-07 -6.2831908e-08 -824.30033 0 Loop time of 2.24194 on 1 procs for 820 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 = -824.29270543 -824.30032864 -824.30032864 Force two-norm initial, final = 3.10474 1.88128e-10 Force max component initial, final = 2.98695 1.25525e-10 Final line search alpha, max atom move = 1 1.25525e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7152 | 1.7152 | 1.7152 | 0.0 | 76.51 Neigh | 0.23618 | 0.23618 | 0.23618 | 0.0 | 10.53 Comm | 0.06074 | 0.06074 | 0.06074 | 0.0 | 2.71 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.04 Other | | 0.2287 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 140 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 : 397761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397761 -824.53056 -824.53056 -1068.4176 286.23859 -137.51442 -3353.9771 -824.53056 0 397800 -824.5433 -824.5433 -339.70872 -149.34322 -210.523 -659.25994 -824.5433 0 397900 -824.54417 -824.54417 -4.3143685 -7.3420727 4.7440912 -10.345124 -824.54417 0 398000 -824.54419 -824.54419 1.9964445 25.004055 -7.2209423 -11.793779 -824.54419 0 398100 -824.54419 -824.54419 -2.2245049 2.974764 -2.5001536 -7.1481252 -824.54419 0 398200 -824.54419 -824.54419 2.1900138 2.0621304 0.93004102 3.5778699 -824.54419 0 398300 -824.54419 -824.54419 0.051993442 -0.42758959 0.92417343 -0.34060351 -824.54419 0 398400 -824.54419 -824.54419 0.022535607 0.22643503 0.098500435 -0.25732864 -824.54419 0 398436 -824.54419 -824.54419 -0.082113273 -0.167707 0.051997603 -0.13063042 -824.54419 0 Loop time of 2.08107 on 1 procs for 675 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.530564918 -824.544190681 -824.544190681 Force two-norm initial, final = 4.10479 0.00025917 Force max component initial, final = 3.95065 0.000197482 Final line search alpha, max atom move = 1 0.000197482 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5007 | 1.5007 | 1.5007 | 0.0 | 72.11 Neigh | 0.21529 | 0.21529 | 0.21529 | 0.0 | 10.35 Comm | 0.12149 | 0.12149 | 0.12149 | 0.0 | 5.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.03 Other | | 0.2427 | | | 11.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 158 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398436 -824.83223 -824.83223 -1326.3755 341.29824 -179.43896 -4140.9856 -824.83223 0 398500 -824.85293 -824.85293 -106.0919 -52.396977 -110.55254 -155.32618 -824.85293 0 398600 -824.85345 -824.85345 2.317237 2.7428846 4.2312797 -0.022453183 -824.85345 0 398700 -824.85346 -824.85346 -2.3186596 -1.189833 -2.3431405 -3.4230054 -824.85346 0 398800 -824.85346 -824.85346 -0.40925945 -0.92255543 -0.89843717 0.59321426 -824.85346 0 398900 -824.85346 -824.85346 -0.90443268 -1.9045254 -0.051822544 -0.75695006 -824.85346 0 399000 -824.85346 -824.85346 0.17916559 -0.90009166 0.25179964 1.1857888 -824.85346 0 399100 -824.85346 -824.85346 -0.62062243 -0.97300309 0.18657576 -1.07544 -824.85346 0 399200 -824.85346 -824.85346 0.10368071 -0.034365536 -0.2302909 0.57569855 -824.85346 0 399300 -824.85346 -824.85346 0.012803425 0.018287752 0.0059599439 0.014162579 -824.85346 0 399400 -824.85346 -824.85346 0.0057098905 -0.0014529264 0.013640421 0.0049421764 -824.85346 0 399500 -824.85346 -824.85346 -0.003292283 -0.0047413051 -0.0017776273 -0.0033579165 -824.85346 0 399600 -824.85346 -824.85346 -8.6068784e-07 -1.8057372e-07 -4.4341672e-06 2.0326774e-06 -824.85346 0 399700 -824.85346 -824.85346 -7.1805128e-08 3.0187232e-07 1.5776216e-07 -6.7504987e-07 -824.85346 0 399800 -824.85346 -824.85346 5.365196e-09 -6.1772989e-08 -2.6059442e-09 8.0474521e-08 -824.85346 0 399843 -824.85346 -824.85346 -6.9699982e-09 -5.2629411e-09 -6.6266114e-09 -9.0204421e-09 -824.85346 0 Loop time of 4.11999 on 1 procs for 1407 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 = -824.83223102 -824.853457906 -824.853457906 Force two-norm initial, final = 5.0682 2.04043e-11 Force max component initial, final = 4.87632 1.06223e-11 Final line search alpha, max atom move = 1 1.06223e-11 Iterations, force evaluations = 1407 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3744 | 3.3744 | 3.3744 | 0.0 | 81.90 Neigh | 0.23844 | 0.23844 | 0.23844 | 0.0 | 5.79 Comm | 0.14119 | 0.14119 | 0.14119 | 0.0 | 3.43 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.04 Other | | 0.3641 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 150 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 : 399843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399843 -825.19871 -825.19871 -1597.2147 342.1984 -222.66246 -4911.1799 -825.19871 0 399900 -825.22785 -825.22785 -15.81131 8.1559159 -43.191474 -12.398373 -825.22785 0 400000 -825.22897 -825.22897 -39.39375 -29.669437 -41.962827 -46.548984 -825.22897 0 400100 -825.22903 -825.22903 -2.7469567 -7.5294352 5.5746166 -6.2860516 -825.22903 0 400200 -825.22903 -825.22903 4.9637001 7.5297187 5.2420514 2.1193303 -825.22903 0 400300 -825.22903 -825.22903 -0.33676657 -0.71466452 0.66530175 -0.96093694 -825.22903 0 400400 -825.22903 -825.22903 0.010950276 0.013553808 0.0073869351 0.011910085 -825.22903 0 400500 -825.22903 -825.22903 0.00082081496 -0.00054125876 0.0019684692 0.0010352345 -825.22903 0 400600 -825.22903 -825.22903 4.7881096e-06 -7.9466594e-06 -1.6380528e-05 3.8691516e-05 -825.22903 0 400700 -825.22903 -825.22903 9.6227789e-08 1.3591715e-07 5.5131078e-08 9.7635137e-08 -825.22903 0 400800 -825.22903 -825.22903 3.3233975e-08 -3.6733709e-08 2.435358e-08 1.1208205e-07 -825.22903 0 400857 -825.22903 -825.22903 3.5002975e-08 1.5278762e-08 4.6588515e-08 4.3141649e-08 -825.22903 0 Loop time of 3.26682 on 1 procs for 1014 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 = -825.198713444 -825.229030899 -825.229030899 Force two-norm initial, final = 6.00509 7.80199e-11 Force max component initial, final = 5.78131 5.48229e-11 Final line search alpha, max atom move = 1 5.48229e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4402 | 2.4402 | 2.4402 | 0.0 | 74.70 Neigh | 0.34768 | 0.34768 | 0.34768 | 0.0 | 10.64 Comm | 0.13263 | 0.13263 | 0.13263 | 0.0 | 4.06 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.017315 | 0.017315 | 0.017315 | 0.0 | 0.53 Other | | 0.3288 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400857 -825.62928 -825.62928 -1792.472 377.00161 -212.37299 -5542.0445 -825.62928 0 400900 -825.66671 -825.66671 -84.39245 -585.98406 308.90101 23.905704 -825.66671 0 401000 -825.66913 -825.66913 -0.17909252 5.6814553 -11.633251 5.4145187 -825.66913 0 401100 -825.66915 -825.66915 3.9673736 8.6684841 1.1832549 2.0503817 -825.66915 0 401200 -825.66915 -825.66915 -0.21506001 0.18163285 -1.0147816 0.1879687 -825.66915 0 401300 -825.66915 -825.66915 0.016970034 0.16502156 0.030400867 -0.14451232 -825.66915 0 401400 -825.66915 -825.66915 0.00018769337 -4.533655e-05 0.00031941078 0.00028900587 -825.66915 0 401500 -825.66915 -825.66915 3.9837108e-05 8.4411017e-06 6.2229403e-05 4.8840819e-05 -825.66915 0 401600 -825.66915 -825.66915 -1.6060013e-05 -1.6967154e-05 -1.6852985e-05 -1.4359899e-05 -825.66915 0 401700 -825.66915 -825.66915 -9.1144803e-10 1.4727596e-08 1.1642676e-08 -2.9104617e-08 -825.66915 0 401734 -825.66915 -825.66915 9.1912212e-09 3.7207678e-08 2.3512345e-09 -1.1985249e-08 -825.66915 0 Loop time of 3.00904 on 1 procs for 877 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 = -825.629280857 -825.669148087 -825.669148087 Force two-norm initial, final = 6.77819 4.85677e-11 Force max component initial, final = 6.52128 4.37587e-11 Final line search alpha, max atom move = 1 4.37587e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1912 | 2.1912 | 2.1912 | 0.0 | 72.82 Neigh | 0.36217 | 0.36217 | 0.36217 | 0.0 | 12.04 Comm | 0.13777 | 0.13777 | 0.13777 | 0.0 | 4.58 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.04 Other | | 0.3165 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 185 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401734 -826.11722 -826.11722 -1999.6234 315.51212 -223.58932 -6090.7929 -826.11722 0 401800 -826.16384 -826.16384 68.328737 44.433184 91.814352 68.738674 -826.16384 0 401900 -826.16582 -826.16582 105.49847 91.215256 82.671846 142.60831 -826.16582 0 402000 -826.16586 -826.16586 6.6539839 6.5366548 -4.8214437 18.246741 -826.16586 0 402100 -826.16587 -826.16587 -0.41341592 -1.9325351 1.0537582 -0.36147092 -826.16587 0 402200 -826.16587 -826.16587 1.4555313 -0.84847433 5.2410811 -0.026012914 -826.16587 0 402300 -826.16587 -826.16587 -0.058191032 -0.072568827 -0.052566851 -0.049437419 -826.16587 0 402400 -826.16587 -826.16587 -0.13275807 0.17589549 -0.38872765 -0.18544206 -826.16587 0 402500 -826.16587 -826.16587 -0.00049254456 -0.00067199735 -0.0024752859 0.0016696496 -826.16587 0 402600 -826.16587 -826.16587 -2.1629403e-06 -4.6743125e-07 -4.1325388e-06 -1.888851e-06 -826.16587 0 402700 -826.16587 -826.16587 5.8924529e-09 1.2049207e-08 4.0569597e-08 -3.4941446e-08 -826.16587 0 402738 -826.16587 -826.16587 -6.8626817e-08 -5.9607952e-08 -1.1670491e-07 -2.9567591e-08 -826.16587 0 Loop time of 3.46957 on 1 procs for 1004 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 = -826.117224715 -826.165871728 -826.165871728 Force two-norm initial, final = 7.44238 1.67477e-10 Force max component initial, final = 7.16371 1.37203e-10 Final line search alpha, max atom move = 1 1.37203e-10 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3978 | 2.3978 | 2.3978 | 0.0 | 69.11 Neigh | 0.64899 | 0.64899 | 0.64899 | 0.0 | 18.71 Comm | 0.14225 | 0.14225 | 0.14225 | 0.0 | 4.10 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.03 Other | | 0.2791 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 259 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402738 -826.64578 -826.64578 -2103.7937 222.55369 -202.45514 -6331.4796 -826.64578 0 402800 -826.69883 -826.69883 -40.248464 -45.458392 -31.81734 -43.469658 -826.69883 0 402900 -826.69963 -826.69963 55.920238 200.62776 77.320883 -110.18792 -826.69963 0 403000 -826.69989 -826.69989 2.1782061 7.855831 1.047691 -2.3689038 -826.69989 0 403100 -826.6999 -826.6999 0.36417233 0.91435222 3.3587721 -3.1806073 -826.6999 0 403200 -826.6999 -826.6999 0.18576014 0.18329026 0.32618212 0.047808052 -826.6999 0 403300 -826.6999 -826.6999 -0.00046461804 -0.00033003285 0.002534534 -0.0035983553 -826.6999 0 403331 -826.6999 -826.6999 -0.00020957241 -0.00072965308 0.00082518322 -0.00072424737 -826.6999 0 Loop time of 1.65429 on 1 procs for 593 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 = -826.645781198 -826.699896274 -826.699896274 Force two-norm initial, final = 7.73651 2.42552e-06 Force max component initial, final = 7.44312 9.69632e-07 Final line search alpha, max atom move = 1 9.69632e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2427 | 1.2427 | 1.2427 | 0.0 | 75.12 Neigh | 0.25716 | 0.25716 | 0.25716 | 0.0 | 15.54 Comm | 0.048321 | 0.048321 | 0.048321 | 0.0 | 2.92 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.04 Other | | 0.1053 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403331 -827.18291 -827.18291 -2109.9588 65.518515 -156.94497 -6238.4501 -827.18291 0 403400 -827.23472 -827.23472 -209.175 -345.82339 -192.90807 -88.79355 -827.23472 0 403500 -827.23598 -827.23598 -9.3672225 30.748295 -37.552021 -21.297941 -827.23598 0 403600 -827.23601 -827.23601 5.8479443 14.985286 2.060242 0.49830519 -827.23601 0 403700 -827.23601 -827.23601 0.46984333 1.0625764 4.3344199 -3.9874663 -827.23601 0 403800 -827.23601 -827.23601 0.070958218 0.26232863 0.21054491 -0.25999888 -827.23601 0 403900 -827.23601 -827.23601 0.00085961576 -0.06055604 0.0091107867 0.0540241 -827.23601 0 403954 -827.23601 -827.23601 -0.0067188278 0.058792128 -0.035659276 -0.043289335 -827.23601 0 Loop time of 1.6588 on 1 procs for 623 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 = -827.182907675 -827.236013845 -827.236013845 Force two-norm initial, final = 7.61969 0.000100092 Force max component initial, final = 7.33005 6.90372e-05 Final line search alpha, max atom move = 1 6.90372e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1788 | 1.1788 | 1.1788 | 0.0 | 71.07 Neigh | 0.28891 | 0.28891 | 0.28891 | 0.0 | 17.42 Comm | 0.073102 | 0.073102 | 0.073102 | 0.0 | 4.41 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0046015 | 0.0046015 | 0.0046015 | 0.0 | 0.28 Other | | 0.1132 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 234 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403954 -827.67583 -827.67583 -1851.8222 -88.289745 13.02945 -5480.2063 -827.67583 0 404000 -827.71538 -827.71538 -196.3526 7.0359177 -152.67461 -443.41912 -827.71538 0 404100 -827.71781 -827.71781 16.375907 -3.7457655 17.874594 34.998893 -827.71781 0 404200 -827.71789 -827.71789 -1.4443057 -0.51461938 -3.9944849 0.17618724 -827.71789 0 404300 -827.7179 -827.7179 -4.5638699 1.8007108 -3.7989397 -11.693381 -827.7179 0 404400 -827.7179 -827.7179 -0.042020181 -0.091236479 0.013092563 -0.047916626 -827.7179 0 404500 -827.7179 -827.7179 -0.013001233 -0.024196706 -0.0071555514 -0.0076514414 -827.7179 0 404600 -827.7179 -827.7179 -0.0097444695 0.010763584 -0.025094154 -0.014902839 -827.7179 0 404700 -827.7179 -827.7179 -0.00182099 -0.0019800465 -0.0011945546 -0.0022883689 -827.7179 0 404790 -827.7179 -827.7179 -3.8839496e-06 -2.2169447e-05 -4.3740362e-06 1.4891634e-05 -827.7179 0 Loop time of 1.84908 on 1 procs for 836 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 = -827.675827019 -827.717896154 -827.717896154 Force two-norm initial, final = 6.70071 1.02985e-07 Force max component initial, final = 6.43599 2.60221e-08 Final line search alpha, max atom move = 1 2.60221e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3858 | 1.3858 | 1.3858 | 0.0 | 74.95 Neigh | 0.23262 | 0.23262 | 0.23262 | 0.0 | 12.58 Comm | 0.080206 | 0.080206 | 0.080206 | 0.0 | 4.34 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.05 Other | | 0.1493 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 218 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404790 -828.0504 -828.0504 -1387.5415 -321.80099 198.8523 -4039.6757 -828.0504 0 404800 -828.06866 -828.06866 516.33627 586.30072 -154.98903 1117.6971 -828.06866 0 404900 -828.07278 -828.07278 -27.007827 -132.44126 42.597469 8.8203091 -828.07278 0 405000 -828.07289 -828.07289 3.591349 2.7679912 5.8014382 2.2046175 -828.07289 0 405100 -828.0729 -828.0729 -2.1052966 1.2203582 -11.23354 3.6972924 -828.0729 0 405200 -828.0729 -828.0729 0.65525388 0.0084006552 -1.1626128 3.1199738 -828.0729 0 405300 -828.0729 -828.0729 0.26069098 -0.20176715 0.5081155 0.47572458 -828.0729 0 405400 -828.0729 -828.0729 0.17095531 0.066827254 -0.064336325 0.51037501 -828.0729 0 405500 -828.0729 -828.0729 0.10096186 0.12119231 0.064297504 0.11739576 -828.0729 0 405600 -828.0729 -828.0729 -0.00010358706 -5.2407939e-05 -0.0003104592 5.2105965e-05 -828.0729 0 405700 -828.0729 -828.0729 -0.00031195027 -0.0006455123 -5.3854874e-05 -0.00023648365 -828.0729 0 405800 -828.0729 -828.0729 -1.6901835e-06 -9.7956072e-07 -1.4714658e-06 -2.6195239e-06 -828.0729 0 405900 -828.0729 -828.0729 -5.3801387e-08 -4.487873e-08 -3.3444779e-08 -8.3080651e-08 -828.0729 0 406000 -828.0729 -828.0729 -2.0527465e-08 -3.8212252e-08 2.6761915e-08 -5.0132058e-08 -828.0729 0 406093 -828.0729 -828.0729 4.2911919e-09 -1.8589813e-10 -1.8654852e-08 3.1714325e-08 -828.0729 0 Loop time of 3.75352 on 1 procs for 1303 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 = -828.050404092 -828.072901418 -828.072901418 Force two-norm initial, final = 4.96175 4.35617e-11 Force max component initial, final = 4.74223 3.72325e-11 Final line search alpha, max atom move = 1 3.72325e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8837 | 2.8837 | 2.8837 | 0.0 | 76.83 Neigh | 0.39743 | 0.39743 | 0.39743 | 0.0 | 10.59 Comm | 0.1167 | 0.1167 | 0.1167 | 0.0 | 3.11 Output | 0.012558 | 0.012558 | 0.012558 | 0.0 | 0.33 Modify | 0.0013831 | 0.0013831 | 0.0013831 | 0.0 | 0.04 Other | | 0.3417 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406093 -828.23013 -828.23013 -674.78818 -571.73914 428.94176 -1881.5672 -828.23013 0 406100 -828.23334 -828.23334 -16.627389 -30.985014 -115.45706 96.559908 -828.23334 0 406200 -828.2348 -828.2348 -38.478793 -91.576586 11.011864 -34.871657 -828.2348 0 406300 -828.23482 -828.23482 3.5727527 10.306147 -1.4774836 1.889595 -828.23482 0 406400 -828.23482 -828.23482 -0.28956773 0.11188342 -0.39846946 -0.58211713 -828.23482 0 406500 -828.23482 -828.23482 0.18113901 1.0404196 0.45960458 -0.95660713 -828.23482 0 406600 -828.23482 -828.23482 0.0068835016 0.015779882 0.0045720562 0.00029856638 -828.23482 0 406700 -828.23482 -828.23482 0.0010965006 0.0025784347 0.0017437039 -0.0010326368 -828.23482 0 406800 -828.23482 -828.23482 0.00012512641 0.00012898923 0.00012964587 0.00011674413 -828.23482 0 406852 -828.23482 -828.23482 -2.3614921e-06 5.0891073e-06 -1.2717373e-05 5.4378917e-07 -828.23482 0 Loop time of 1.82838 on 1 procs for 759 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 = -828.230131459 -828.234821503 -828.234821503 Force two-norm initial, final = 2.44939 2.26564e-08 Force max component initial, final = 2.20815 1.49219e-08 Final line search alpha, max atom move = 1 1.49219e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3828 | 1.3828 | 1.3828 | 0.0 | 75.63 Neigh | 0.1647 | 0.1647 | 0.1647 | 0.0 | 9.01 Comm | 0.069695 | 0.069695 | 0.069695 | 0.0 | 3.81 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.2101 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 142 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 : 406852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406852 -828.17963 -828.17963 184.50419 -802.00987 685.57353 669.9489 -828.17963 0 406900 -828.18029 -828.18029 35.8705 47.849107 4.0735722 55.688821 -828.18029 0 407000 -828.18032 -828.18032 -3.8347244 -5.1126899 -2.5021057 -3.8893775 -828.18032 0 407100 -828.18032 -828.18032 -0.3161081 -0.22686641 -0.62761009 -0.093847793 -828.18032 0 407200 -828.18032 -828.18032 -0.066703329 -0.14174207 -0.054106662 -0.0042612496 -828.18032 0 407300 -828.18032 -828.18032 -0.062144983 -0.080475308 -0.024262237 -0.081697405 -828.18032 0 407400 -828.18032 -828.18032 -5.5783011e-05 -0.00012649255 5.6379578e-06 -4.6494442e-05 -828.18032 0 407500 -828.18032 -828.18032 -2.5081757e-05 -8.8232646e-07 -7.1004479e-05 -3.3584645e-06 -828.18032 0 407600 -828.18032 -828.18032 -8.1420396e-08 2.9105718e-07 1.37532e-07 -6.7285037e-07 -828.18032 0 407636 -828.18032 -828.18032 -1.1013831e-07 -1.1662273e-07 -1.0635222e-07 -1.0743999e-07 -828.18032 0 Loop time of 2.1534 on 1 procs for 784 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.179625194 -828.180323245 -828.180323245 Force two-norm initial, final = 1.48605 3.31887e-10 Force max component initial, final = 0.94109 1.36868e-10 Final line search alpha, max atom move = 1 1.36868e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6973 | 1.6973 | 1.6973 | 0.0 | 78.82 Neigh | 0.12798 | 0.12798 | 0.12798 | 0.0 | 5.94 Comm | 0.073182 | 0.073182 | 0.073182 | 0.0 | 3.40 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.04 Other | | 0.2538 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 407636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407636 -827.93186 -827.93186 1028.612 -847.99729 897.34234 3036.4908 -827.93186 0 407700 -827.94282 -827.94282 11.54204 33.135101 17.931895 -16.440877 -827.94282 0 407800 -827.94308 -827.94308 7.9156421 -1.6923965 9.474375 15.964948 -827.94308 0 407900 -827.94309 -827.94309 1.8557847 -0.6063777 1.2349483 4.9387834 -827.94309 0 408000 -827.94309 -827.94309 0.71218751 0.8469436 0.49639382 0.7932251 -827.94309 0 408100 -827.94309 -827.94309 0.13319355 0.096557121 -0.34300169 0.64602523 -827.94309 0 408200 -827.94309 -827.94309 -0.038680529 -0.051105121 0.054549743 -0.11948621 -827.94309 0 408300 -827.94309 -827.94309 0.22421726 0.21213798 0.47364408 -0.013130295 -827.94309 0 408400 -827.94309 -827.94309 -0.00089051385 0.0079465409 -0.030979444 0.020361361 -827.94309 0 408500 -827.94309 -827.94309 -0.00041702113 -0.00035379366 0.00023356042 -0.0011308301 -827.94309 0 408600 -827.94309 -827.94309 9.6041031e-05 6.0476339e-05 0.00021333303 1.4313727e-05 -827.94309 0 408611 -827.94309 -827.94309 1.8208579e-05 1.6627346e-05 1.6468129e-05 2.1530262e-05 -827.94309 0 Loop time of 4.10389 on 1 procs for 975 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.931861312 -827.94308901 -827.94308901 Force two-norm initial, final = 3.98688 5.41638e-08 Force max component initial, final = 3.56319 2.52634e-08 Final line search alpha, max atom move = 1 2.52634e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1491 | 3.1491 | 3.1491 | 0.0 | 76.73 Neigh | 0.39003 | 0.39003 | 0.39003 | 0.0 | 9.50 Comm | 0.15141 | 0.15141 | 0.15141 | 0.0 | 3.69 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.03 Other | | 0.412 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 182 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408611 -827.56651 -827.56651 1564.7667 -942.07944 988.35276 4648.0268 -827.56651 0 408700 -827.59106 -827.59106 -86.762072 42.022109 -321.0632 18.754878 -827.59106 0 408800 -827.59135 -827.59135 -9.6286045 20.009736 -8.1628684 -40.732681 -827.59135 0 408900 -827.59135 -827.59135 0.47893057 -1.1512178 2.0096392 0.57837023 -827.59135 0 409000 -827.59136 -827.59136 -1.6315454 -0.16907958 -2.0168882 -2.7086685 -827.59136 0 409100 -827.59136 -827.59136 -0.39656365 -0.50569177 -0.42807564 -0.25592356 -827.59136 0 409200 -827.59136 -827.59136 0.0050334069 -0.032282039 0.022079441 0.025302819 -827.59136 0 409300 -827.59136 -827.59136 0.0016006869 0.0012442815 -0.0051431329 0.0087009122 -827.59136 0 409400 -827.59136 -827.59136 1.8462267e-06 4.1779544e-06 1.628115e-05 -1.4920424e-05 -827.59136 0 409500 -827.59136 -827.59136 3.7415613e-07 3.6723674e-07 1.9828005e-07 5.5695159e-07 -827.59136 0 409568 -827.59136 -827.59136 -4.2982309e-08 -9.1600181e-08 -3.733206e-08 -1.4685136e-11 -827.59136 0 Loop time of 4.12362 on 1 procs for 957 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.566505062 -827.591356303 -827.591356303 Force two-norm initial, final = 5.90327 1.2412e-10 Force max component initial, final = 5.45531 1.0756e-10 Final line search alpha, max atom move = 1 1.0756e-10 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0427 | 3.0427 | 3.0427 | 0.0 | 73.79 Neigh | 0.51339 | 0.51339 | 0.51339 | 0.0 | 12.45 Comm | 0.12903 | 0.12903 | 0.12903 | 0.0 | 3.13 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.03 Other | | 0.4372 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59630 ave 59630 max 59630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59630 Ave neighs/atom = 514.052 Neighbor list builds = 192 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 : 409568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409568 -827.28179 -827.28179 1343.4364 311.82573 -117.76275 3836.2462 -827.28179 0 409600 -827.29717 -827.29717 -129.53762 -232.51372 -323.1855 167.08637 -827.29717 0 409700 -827.29859 -827.29859 43.079716 51.266305 77.856538 0.11630533 -827.29859 0 409800 -827.29863 -827.29863 -13.732706 -14.198949 -13.682682 -13.316487 -827.29863 0 409900 -827.29863 -827.29863 -1.4744941 -0.9275388 -5.7040001 2.2080567 -827.29863 0 410000 -827.29863 -827.29863 0.098679385 -0.035212912 -0.53918844 0.87043951 -827.29863 0 410100 -827.29863 -827.29863 0.47280517 0.07428856 0.61066882 0.73345812 -827.29863 0 410200 -827.29863 -827.29863 0.079356645 0.17428633 0.16005338 -0.096269773 -827.29863 0 410300 -827.29863 -827.29863 0.10405394 0.14759981 0.18094827 -0.016386271 -827.29863 0 410400 -827.29863 -827.29863 0.0016577714 0.0016066309 0.0019263884 0.0014402948 -827.29863 0 410500 -827.29863 -827.29863 -1.3046426e-07 3.8137383e-07 7.924258e-07 -1.5651924e-06 -827.29863 0 410600 -827.29863 -827.29863 3.4527285e-08 8.3129111e-08 3.4981993e-08 -1.452925e-08 -827.29863 0 410645 -827.29863 -827.29863 5.8172172e-08 1.0734765e-07 6.8434918e-08 -1.2660575e-09 -827.29863 0 Loop time of 4.38685 on 1 procs for 1077 steps with 116 atoms 40.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.281794119 -827.298627103 -827.298627103 Force two-norm initial, final = 4.70413 1.53216e-10 Force max component initial, final = 4.50387 1.26062e-10 Final line search alpha, max atom move = 1 1.26062e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.407 | 3.407 | 3.407 | 0.0 | 77.66 Neigh | 0.42009 | 0.42009 | 0.42009 | 0.0 | 9.58 Comm | 0.19905 | 0.19905 | 0.19905 | 0.0 | 4.54 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.03 Other | | 0.3592 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 152 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 : 410645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410645 -826.84239 -826.84239 1919.1379 -800.18815 831.21615 5726.3857 -826.84239 0 410700 -826.87731 -826.87731 -260.85885 -478.65446 -83.198401 -220.72368 -826.87731 0 410800 -826.87869 -826.87869 49.331858 53.202058 89.456657 5.3368602 -826.87869 0 410900 -826.8787 -826.8787 3.0177388 7.6133115 1.944724 -0.5048191 -826.8787 0 411000 -826.8787 -826.8787 1.0205218 0.25976495 2.1771424 0.62465821 -826.8787 0 411100 -826.8787 -826.8787 0.20862029 0.79282183 0.57362688 -0.74058782 -826.8787 0 411200 -826.8787 -826.8787 0.07278179 0.13478167 0.17287546 -0.089311763 -826.8787 0 411300 -826.8787 -826.8787 0.017118534 -0.041019309 0.066600723 0.025774188 -826.8787 0 411400 -826.8787 -826.8787 -0.00012113627 -0.00010400227 -0.00010040304 -0.00015900349 -826.8787 0 411500 -826.8787 -826.8787 -6.9574927e-08 -3.9611176e-06 -6.2226421e-06 9.975035e-06 -826.8787 0 411574 -826.8787 -826.8787 1.7651108e-07 -2.9540723e-07 6.7652084e-07 1.4841963e-07 -826.8787 0 Loop time of 4.47184 on 1 procs for 929 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.842388124 -826.878704744 -826.878704744 Force two-norm initial, final = 7.12969 8.94921e-10 Force max component initial, final = 6.72469 7.94697e-10 Final line search alpha, max atom move = 1 7.94697e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2063 | 3.2063 | 3.2063 | 0.0 | 71.70 Neigh | 0.63514 | 0.63514 | 0.63514 | 0.0 | 14.20 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 4.31 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.03 Other | | 0.436 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 182 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 : 411574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411574 -826.44303 -826.44303 1910.4802 -691.26505 755.24092 5667.4647 -826.44303 0 411600 -826.47386 -826.47386 -956.85517 -1991.1718 -34.618701 -844.77501 -826.47386 0 411700 -826.47716 -826.47716 0.55329161 7.3551188 7.860536 -13.55578 -826.47716 0 411800 -826.47722 -826.47722 -0.96989153 0.60766997 -1.3072716 -2.210073 -826.47722 0 411900 -826.47723 -826.47723 0.42399783 5.4797405 -1.2127376 -2.9950095 -826.47723 0 412000 -826.47723 -826.47723 0.082643995 -0.0051772802 0.037083039 0.21602623 -826.47723 0 412100 -826.47723 -826.47723 0.16029106 0.22139155 0.26173534 -0.0022537219 -826.47723 0 412200 -826.47723 -826.47723 0.049008866 0.0095276345 -0.0062749436 0.14377391 -826.47723 0 412300 -826.47723 -826.47723 0.02137577 -0.020051099 0.040122554 0.044055855 -826.47723 0 412400 -826.47723 -826.47723 3.4343896e-05 -1.378737e-05 9.591497e-05 2.0904087e-05 -826.47723 0 412500 -826.47723 -826.47723 -9.4156809e-08 2.7031991e-07 -6.5716071e-07 1.0437037e-07 -826.47723 0 412600 -826.47723 -826.47723 -2.8700784e-08 -8.5236558e-08 1.5581369e-07 -1.5667948e-07 -826.47723 0 412609 -826.47723 -826.47723 3.2720254e-08 -8.9522992e-08 1.3222484e-07 5.5458911e-08 -826.47723 0 Loop time of 4.11813 on 1 procs for 1035 steps with 116 atoms 45.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.443032935 -826.477227596 -826.477227596 Force two-norm initial, final = 7.01974 2.00655e-10 Force max component initial, final = 6.65797 1.55384e-10 Final line search alpha, max atom move = 1 1.55384e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0752 | 3.0752 | 3.0752 | 0.0 | 74.67 Neigh | 0.4342 | 0.4342 | 0.4342 | 0.0 | 10.54 Comm | 0.12371 | 0.12371 | 0.12371 | 0.0 | 3.00 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.03 Other | | 0.4835 | | | 11.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59598 ave 59598 max 59598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59598 Ave neighs/atom = 513.776 Neighbor list builds = 199 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412609 -826.09276 -826.09276 1664.4978 -660.89749 637.95175 5016.4393 -826.09276 0 412700 -826.11974 -826.11974 30.873926 249.28945 5.9408407 -162.60851 -826.11974 0 412800 -826.11999 -826.11999 4.336972 6.1187167 6.0390614 0.85313773 -826.11999 0 412900 -826.12001 -826.12001 -2.3136949 14.533525 -41.706462 20.231852 -826.12001 0 413000 -826.12001 -826.12001 -0.01131526 0.083627644 -0.035536777 -0.082036645 -826.12001 0 413064 -826.12001 -826.12001 0.0078933144 0.0716526 -0.17431076 0.12633811 -826.12001 0 Loop time of 2.12687 on 1 procs for 455 steps with 116 atoms 41.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.092762164 -826.120007523 -826.120007523 Force two-norm initial, final = 6.2195 0.000314979 Force max component initial, final = 5.89541 0.000204914 Final line search alpha, max atom move = 1 0.000204914 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4547 | 1.4547 | 1.4547 | 0.0 | 68.40 Neigh | 0.43976 | 0.43976 | 0.43976 | 0.0 | 20.68 Comm | 0.094753 | 0.094753 | 0.094753 | 0.0 | 4.46 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.00 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.02 Other | | 0.1371 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59574 Ave neighs/atom = 513.569 Neighbor list builds = 153 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413064 -825.80101 -825.80101 1417.9236 -513.66912 528.4188 4239.0213 -825.80101 0 413100 -825.81939 -825.81939 -49.958364 358.32797 -376.75138 -131.45168 -825.81939 0 413200 -825.82041 -825.82041 -14.620625 -24.357136 -23.960028 4.4552889 -825.82041 0 413300 -825.82049 -825.82049 2.0046159 8.9282615 0.2988801 -3.2132939 -825.82049 0 413400 -825.82049 -825.82049 1.676789 1.5998889 2.6592132 0.77126495 -825.82049 0 413500 -825.82049 -825.82049 -0.753099 -0.68946408 -0.45535188 -1.114481 -825.82049 0 413600 -825.82049 -825.82049 -0.066790539 0.0057835535 -0.048521596 -0.15763358 -825.82049 0 413700 -825.82049 -825.82049 -0.23028935 -0.064023626 -0.21459163 -0.4122528 -825.82049 0 413800 -825.82049 -825.82049 0.50180213 0.22139904 0.62965131 0.65435605 -825.82049 0 413900 -825.82049 -825.82049 0.010016969 -0.025654306 0.01856598 0.037139232 -825.82049 0 414000 -825.82049 -825.82049 8.8826516e-05 -0.00022002403 0.00013073971 0.00035576387 -825.82049 0 414100 -825.82049 -825.82049 2.1306808e-06 -1.2998036e-07 2.6069229e-06 3.9150999e-06 -825.82049 0 414200 -825.82049 -825.82049 -7.5170834e-09 2.9457034e-08 -6.469981e-09 -4.5538304e-08 -825.82049 0 414211 -825.82049 -825.82049 -7.884671e-10 9.7536536e-09 -5.5658422e-09 -6.5532127e-09 -825.82049 0 Loop time of 5.56953 on 1 procs for 1147 steps with 116 atoms 39.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.801013118 -825.82048987 -825.82048987 Force two-norm initial, final = 5.24561 5.77271e-11 Force max component initial, final = 4.98348 1.56656e-11 Final line search alpha, max atom move = 1 1.56656e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.283 | 4.283 | 4.283 | 0.0 | 76.90 Neigh | 0.50854 | 0.50854 | 0.50854 | 0.0 | 9.13 Comm | 0.19896 | 0.19896 | 0.19896 | 0.0 | 3.57 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Modify | 0.0073137 | 0.0073137 | 0.0073137 | 0.0 | 0.13 Other | | 0.5714 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 175 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 : 414211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414211 -825.57254 -825.57254 1099.0847 -436.51489 400.42992 3333.339 -825.57254 0 414300 -825.58465 -825.58465 -13.558608 -8.1435355 -11.832128 -20.700159 -825.58465 0 414400 -825.58469 -825.58469 1.2609949 -2.1160941 4.9019424 0.99713649 -825.58469 0 414500 -825.58469 -825.58469 8.4357773 9.4632019 11.089272 4.7548575 -825.58469 0 414600 -825.5847 -825.5847 0.73061467 0.13029316 1.8217376 0.23981324 -825.5847 0 414700 -825.5847 -825.5847 0.78142216 1.2677999 -0.24342067 1.3198873 -825.5847 0 414800 -825.5847 -825.5847 0.32391006 0.02222111 0.48509225 0.46441682 -825.5847 0 414900 -825.5847 -825.5847 0.32708815 0.49987445 0.011617004 0.46977301 -825.5847 0 415000 -825.5847 -825.5847 -0.054712097 0.030069287 -0.20711121 0.012905635 -825.5847 0 415100 -825.5847 -825.5847 0.00096744614 0.0012554274 0.00070474844 0.00094216259 -825.5847 0 415200 -825.5847 -825.5847 4.9178089e-06 5.7099286e-05 -4.7501936e-05 5.1560767e-06 -825.5847 0 415300 -825.5847 -825.5847 1.4634146e-07 1.6479717e-07 1.412431e-07 1.3298412e-07 -825.5847 0 415360 -825.5847 -825.5847 2.1673934e-08 3.7419872e-08 -1.012268e-08 3.7724611e-08 -825.5847 0 Loop time of 5.57891 on 1 procs for 1149 steps with 116 atoms 40.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.572535599 -825.584695383 -825.584695383 Force two-norm initial, final = 4.12673 7.94579e-11 Force max component initial, final = 3.91991 4.43626e-11 Final line search alpha, max atom move = 1 4.43626e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4134 | 4.4134 | 4.4134 | 0.0 | 79.11 Neigh | 0.34788 | 0.34788 | 0.34788 | 0.0 | 6.24 Comm | 0.13951 | 0.13951 | 0.13951 | 0.0 | 2.50 Output | 0.032415 | 0.032415 | 0.032415 | 0.0 | 0.58 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.03 Other | | 0.6442 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415360 -825.40846 -825.40846 786.91772 -338.34313 289.73388 2409.3624 -825.40846 0 415400 -825.41445 -825.41445 -24.030823 -35.959694 -28.618612 -7.5141617 -825.41445 0 415500 -825.41481 -825.41481 -4.5730474 3.3718988 -13.401864 -3.6891765 -825.41481 0 415600 -825.41482 -825.41482 -6.8041498 -3.541005 -10.180472 -6.690972 -825.41482 0 415700 -825.41482 -825.41482 -0.39922646 1.3991569 1.6263855 -4.2232218 -825.41482 0 415800 -825.41482 -825.41482 0.27430421 0.17410589 0.1783597 0.47044705 -825.41482 0 415900 -825.41482 -825.41482 0.0077008908 0.028517924 -0.0020884655 -0.0033267865 -825.41482 0 416000 -825.41482 -825.41482 0.00013130817 0.00015515626 0.00019616532 4.2602929e-05 -825.41482 0 416100 -825.41482 -825.41482 -9.5882718e-06 -0.00014923479 9.2357783e-05 2.8112188e-05 -825.41482 0 416180 -825.41482 -825.41482 -7.9521675e-08 2.496877e-10 -7.717125e-08 -1.6164346e-07 -825.41482 0 Loop time of 4.2417 on 1 procs for 820 steps with 116 atoms 39.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.408455298 -825.414817034 -825.414817034 Force two-norm initial, final = 2.9844 2.1418e-10 Force max component initial, final = 2.83402 1.90132e-10 Final line search alpha, max atom move = 1 1.90132e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0202 | 3.0202 | 3.0202 | 0.0 | 71.20 Neigh | 0.5762 | 0.5762 | 0.5762 | 0.0 | 13.58 Comm | 0.21754 | 0.21754 | 0.21754 | 0.0 | 5.13 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.02 Other | | 0.4265 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416180 -825.30952 -825.30952 508.08945 -162.37369 176.77879 1509.8632 -825.30952 0 416200 -825.31162 -825.31162 -193.34053 -216.63816 -332.30564 -31.077786 -825.31162 0 416300 -825.31192 -825.31192 -11.505934 -21.018344 -2.7340301 -10.765427 -825.31192 0 416400 -825.31193 -825.31193 -0.056366525 2.7077415 -2.0262069 -0.85063416 -825.31193 0 416500 -825.31193 -825.31193 -1.1286663 -1.9470171 -1.1918011 -0.24718081 -825.31193 0 416600 -825.31193 -825.31193 0.0097315555 0.025204856 0.08577859 -0.08178878 -825.31193 0 416700 -825.31193 -825.31193 0.00012262367 -0.0001194034 0.00016380602 0.0003234684 -825.31193 0 416800 -825.31193 -825.31193 1.3857223e-05 2.2682584e-05 1.0139917e-05 8.7491683e-06 -825.31193 0 416882 -825.31193 -825.31193 1.3265904e-07 5.9229722e-07 -2.9798733e-07 1.0366724e-07 -825.31193 0 Loop time of 2.62412 on 1 procs for 702 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.309519759 -825.311930298 -825.311930298 Force two-norm initial, final = 1.85847 8.70666e-10 Force max component initial, final = 1.77629 6.969e-10 Final line search alpha, max atom move = 1 6.969e-10 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9179 | 1.9179 | 1.9179 | 0.0 | 73.09 Neigh | 0.3014 | 0.3014 | 0.3014 | 0.0 | 11.49 Comm | 0.14209 | 0.14209 | 0.14209 | 0.0 | 5.41 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.03 Other | | 0.2617 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 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 : 416882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416882 -825.27553 -825.27553 171.68621 -69.673563 71.179516 513.55267 -825.27553 0 416900 -825.27579 -825.27579 -0.72217237 -11.406844 8.782762 0.45756487 -825.27579 0 417000 -825.27583 -825.27583 1.249214 1.099217 1.6747666 0.97365854 -825.27583 0 417100 -825.27583 -825.27583 -0.0645318 -1.2239867 0.76361633 0.26677501 -825.27583 0 417200 -825.27583 -825.27583 0.31913203 0.19758474 0.66119568 0.098615671 -825.27583 0 417300 -825.27583 -825.27583 -0.064847886 0.23619935 -0.077097929 -0.35364508 -825.27583 0 417400 -825.27583 -825.27583 -0.028725196 -0.057392136 0.06296345 -0.091746902 -825.27583 0 417500 -825.27583 -825.27583 0.13841057 0.12560819 0.11911055 0.17051299 -825.27583 0 417600 -825.27583 -825.27583 -0.039852221 -0.064109126 -0.015965538 -0.039482 -825.27583 0 417700 -825.27583 -825.27583 -0.00076944273 -0.00066395485 -0.00090432861 -0.00074004475 -825.27583 0 417800 -825.27583 -825.27583 1.0639114e-07 4.0983548e-08 1.7159311e-07 1.0659675e-07 -825.27583 0 417878 -825.27583 -825.27583 -4.8365219e-07 -5.3309646e-07 -4.6286431e-07 -4.5499579e-07 -825.27583 0 Loop time of 3.42671 on 1 procs for 996 steps with 116 atoms 46.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.275530636 -825.275828893 -825.275828893 Force two-norm initial, final = 0.636956 9.89585e-10 Force max component initial, final = 0.604242 6.27265e-10 Final line search alpha, max atom move = 1 6.27265e-10 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8509 | 2.8509 | 2.8509 | 0.0 | 83.20 Neigh | 0.15803 | 0.15803 | 0.15803 | 0.0 | 4.61 Comm | 0.14096 | 0.14096 | 0.14096 | 0.0 | 4.11 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.03 Other | | 0.2755 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 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 : 417878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417878 -825.30606 -825.30606 -162.68357 40.744012 -71.265296 -457.52944 -825.30606 0 417900 -825.30624 -825.30624 -41.566137 -75.243903 -6.7986207 -42.655889 -825.30624 0 418000 -825.30626 -825.30626 10.125039 5.1572255 16.10719 9.1107018 -825.30626 0 418100 -825.30626 -825.30626 0.4095543 -0.39715394 0.93642558 0.68939125 -825.30626 0 418200 -825.30627 -825.30627 -0.34910781 -0.03139803 -0.91057058 -0.10535483 -825.30627 0 418300 -825.30627 -825.30627 -0.079704446 -0.11497119 -0.14632572 0.022183574 -825.30627 0 418400 -825.30627 -825.30627 -0.00076915695 0.0040290491 -0.00061729497 -0.005719225 -825.30627 0 418500 -825.30627 -825.30627 -2.7474633e-06 -9.1931999e-06 -6.6074266e-06 7.5582367e-06 -825.30627 0 418600 -825.30627 -825.30627 5.3184302e-10 -1.0018807e-07 -9.8462638e-07 1.08641e-06 -825.30627 0 418678 -825.30627 -825.30627 -7.7253634e-09 -3.704714e-08 -8.1826409e-09 2.2053691e-08 -825.30627 0 Loop time of 2.96791 on 1 procs for 800 steps with 116 atoms 42.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.306055526 -825.306265008 -825.306265008 Force two-norm initial, final = 0.562668 7.30294e-11 Force max component initial, final = 0.538347 4.35894e-11 Final line search alpha, max atom move = 1 4.35894e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4423 | 2.4423 | 2.4423 | 0.0 | 82.29 Neigh | 0.12324 | 0.12324 | 0.12324 | 0.0 | 4.15 Comm | 0.10643 | 0.10643 | 0.10643 | 0.0 | 3.59 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.03 Other | | 0.2948 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418678 -825.40133 -825.40133 -437.72153 192.32208 -156.51517 -1348.9715 -825.40133 0 418700 -825.40311 -825.40311 27.154453 66.664489 -30.059154 44.858023 -825.40311 0 418800 -825.40335 -825.40335 2.0637768 31.624307 -9.8615599 -15.571417 -825.40335 0 418900 -825.40335 -825.40335 0.44642105 0.47318052 -0.11375347 0.97983611 -825.40335 0 419000 -825.40335 -825.40335 -0.18483944 0.19512167 -0.37860667 -0.37103331 -825.40335 0 419100 -825.40335 -825.40335 0.28241839 0.10512276 0.15885483 0.58327759 -825.40335 0 419200 -825.40335 -825.40335 -0.046847206 -0.12339097 0.079101493 -0.096252144 -825.40335 0 419223 -825.40335 -825.40335 0.049846353 0.094709999 0.068980426 -0.014151366 -825.40335 0 Loop time of 2.64887 on 1 procs for 545 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.401327032 -825.403351899 -825.403351899 Force two-norm initial, final = 1.66681 0.000172251 Force max component initial, final = 1.58719 0.000111422 Final line search alpha, max atom move = 1 0.000111422 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9886 | 1.9886 | 1.9886 | 0.0 | 75.07 Neigh | 0.34768 | 0.34768 | 0.34768 | 0.0 | 13.13 Comm | 0.074307 | 0.074307 | 0.074307 | 0.0 | 2.81 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.02 Other | | 0.2375 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419223 -825.56148 -825.56148 -703.09782 294.71495 -249.6457 -2154.3627 -825.56148 0 419300 -825.56697 -825.56697 22.958601 -3.0557721 22.421572 49.510003 -825.56697 0 419400 -825.56706 -825.56706 -28.929173 -11.166812 -47.928899 -27.691807 -825.56706 0 419500 -825.56706 -825.56706 -1.3773903 -1.1315335 -4.2485018 1.2478645 -825.56706 0 419600 -825.56706 -825.56706 -0.32031672 -0.42737003 -0.31680141 -0.21677874 -825.56706 0 419700 -825.56706 -825.56706 -0.0084375209 0.023583434 -0.009007202 -0.039888795 -825.56706 0 419800 -825.56706 -825.56706 -0.00037187367 -0.00035079099 -0.00091560224 0.00015077222 -825.56706 0 419900 -825.56706 -825.56706 9.3562512e-06 9.6523552e-06 2.4120628e-06 1.6004335e-05 -825.56706 0 420000 -825.56706 -825.56706 3.3741015e-08 3.7302257e-08 2.5916779e-08 3.8004008e-08 -825.56706 0 420004 -825.56706 -825.56706 -1.8574535e-08 -1.9485639e-08 -5.4235725e-08 1.7997758e-08 -825.56706 0 Loop time of 3.14831 on 1 procs for 781 steps with 116 atoms 42.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.561483114 -825.567063062 -825.567063062 Force two-norm initial, final = 2.66661 1.66847e-10 Force max component initial, final = 2.53455 6.37973e-11 Final line search alpha, max atom move = 1 6.37973e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3516 | 2.3516 | 2.3516 | 0.0 | 74.69 Neigh | 0.41504 | 0.41504 | 0.41504 | 0.0 | 13.18 Comm | 0.10924 | 0.10924 | 0.10924 | 0.0 | 3.47 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0095954 | 0.0095954 | 0.0095954 | 0.0 | 0.30 Other | | 0.2626 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 154 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420004 -825.78586 -825.78586 -989.16968 361.47751 -356.67395 -2972.3126 -825.78586 0 420100 -825.79661 -825.79661 -47.51333 0.97119326 -89.379764 -54.131418 -825.79661 0 420200 -825.79668 -825.79668 -4.8655034 5.1859545 -24.030824 4.2483595 -825.79668 0 420300 -825.79668 -825.79668 -0.2834897 -1.7754275 -5.668361 6.5933194 -825.79668 0 420400 -825.79668 -825.79668 0.026996543 -0.099322386 0.049881198 0.13043082 -825.79668 0 420500 -825.79668 -825.79668 0.003926189 0.004337839 -0.0015759799 0.009016708 -825.79668 0 420600 -825.79668 -825.79668 4.3031366e-05 3.2249635e-05 6.4962134e-05 3.188233e-05 -825.79668 0 420700 -825.79668 -825.79668 2.1569866e-07 3.6038168e-07 3.5441562e-07 -6.7701312e-08 -825.79668 0 420724 -825.79668 -825.79668 -7.7376149e-07 4.0187895e-07 -1.6785209e-06 -1.0446425e-06 -825.79668 0 Loop time of 2.60361 on 1 procs for 720 steps with 116 atoms 46.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.785856676 -825.7966842 -825.7966842 Force two-norm initial, final = 3.67431 2.4165e-09 Force max component initial, final = 3.49627 1.97399e-09 Final line search alpha, max atom move = 1 1.97399e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9945 | 1.9945 | 1.9945 | 0.0 | 76.61 Neigh | 0.30439 | 0.30439 | 0.30439 | 0.0 | 11.69 Comm | 0.074113 | 0.074113 | 0.074113 | 0.0 | 2.85 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.03 Other | | 0.2297 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 130 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 : 420724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420724 -826.07337 -826.07337 -1216.3608 464.37906 -430.09591 -3683.3655 -826.07337 0 420800 -826.09031 -826.09031 42.1498 56.488445 -91.239445 161.2004 -826.09031 0 420900 -826.09054 -826.09054 6.6055043 11.352292 1.7628221 6.7013986 -826.09054 0 421000 -826.09054 -826.09054 -0.64114214 -1.5335398 -1.3964887 1.0066021 -826.09054 0 421100 -826.09054 -826.09054 -0.55962703 -1.2110388 -0.202804 -0.2650383 -826.09054 0 421200 -826.09054 -826.09054 -0.06755559 -0.02386422 0.072414117 -0.25121667 -826.09054 0 421216 -826.09054 -826.09054 -0.34592475 -0.42724586 -0.13825443 -0.47227397 -826.09054 0 Loop time of 1.9001 on 1 procs for 492 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 = -826.073365052 -826.090544787 -826.090544787 Force two-norm initial, final = 4.55736 0.000798629 Force max component initial, final = 4.33165 0.000555405 Final line search alpha, max atom move = 1 0.000555405 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1887 | 1.1887 | 1.1887 | 0.0 | 62.56 Neigh | 0.44768 | 0.44768 | 0.44768 | 0.0 | 23.56 Comm | 0.10713 | 0.10713 | 0.10713 | 0.0 | 5.64 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.03 Other | | 0.1559 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421216 -826.41889 -826.41889 -1416.0257 570.8497 -504.08707 -4314.8396 -826.41889 0 421300 -826.44263 -826.44263 32.329808 107.14937 -52.84169 42.681744 -826.44263 0 421400 -826.44293 -826.44293 1.0669349 17.998685 -12.909012 -1.8888679 -826.44293 0 421500 -826.44294 -826.44294 2.7470979 3.8970488 4.1930551 0.1511899 -826.44294 0 421600 -826.44294 -826.44294 -0.63081105 -1.2672616 -1.504885 0.87971344 -826.44294 0 421700 -826.44294 -826.44294 0.17315106 0.6461554 -0.46874126 0.34203903 -826.44294 0 421800 -826.44294 -826.44294 0.072174738 0.1516738 -0.38096684 0.44581726 -826.44294 0 421900 -826.44294 -826.44294 -0.58327306 -0.56265354 -0.91101063 -0.27615501 -826.44294 0 422000 -826.44294 -826.44294 0.061673009 0.48298088 0.16102351 -0.45898536 -826.44294 0 422100 -826.44294 -826.44294 0.0091507469 -0.065419483 0.020498325 0.072373399 -826.44294 0 422200 -826.44294 -826.44294 4.6776364e-05 -4.9294472e-05 3.2257297e-05 0.00015736627 -826.44294 0 422300 -826.44294 -826.44294 2.9124378e-07 5.9308466e-06 5.5472406e-06 -1.0604356e-05 -826.44294 0 422400 -826.44294 -826.44294 -5.4475347e-08 -8.2350176e-08 -2.8356975e-08 -5.2718891e-08 -826.44294 0 422500 -826.44294 -826.44294 7.2631163e-09 2.8390382e-09 3.9673264e-09 1.4982984e-08 -826.44294 0 422510 -826.44294 -826.44294 -1.094732e-09 2.3306684e-08 -2.4603527e-08 -1.9873524e-09 -826.44294 0 Loop time of 4.59481 on 1 procs for 1294 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.418892933 -826.442940768 -826.442940768 Force two-norm initial, final = 5.34341 4.15841e-11 Force max component initial, final = 5.07278 2.89169e-11 Final line search alpha, max atom move = 1 2.89169e-11 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4193 | 3.4193 | 3.4193 | 0.0 | 74.42 Neigh | 0.50041 | 0.50041 | 0.50041 | 0.0 | 10.89 Comm | 0.24066 | 0.24066 | 0.24066 | 0.0 | 5.24 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.025331 | 0.025331 | 0.025331 | 0.0 | 0.55 Other | | 0.4087 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422510 -826.81106 -826.81106 -1614.1732 606.14316 -629.85749 -4818.8051 -826.81106 0 422600 -826.8405 -826.8405 47.588754 15.248444 70.290053 57.227764 -826.8405 0 422700 -826.84134 -826.84134 2.4942561 3.3519215 2.9032774 1.2275696 -826.84134 0 422800 -826.84135 -826.84135 -1.0403022 -2.0937043 0.087035728 -1.1142379 -826.84135 0 422900 -826.84135 -826.84135 -1.2846071 -1.8594505 -1.0930544 -0.90131628 -826.84135 0 423000 -826.84135 -826.84135 -0.20117687 -0.18635679 -0.28797149 -0.12920233 -826.84135 0 423100 -826.84135 -826.84135 -0.0069487758 0.0082532916 -0.10509048 0.075990863 -826.84135 0 423111 -826.84135 -826.84135 -0.0059025338 -0.036162512 0.085990734 -0.067535824 -826.84135 0 Loop time of 3.03583 on 1 procs for 601 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.811064452 -826.841348695 -826.841348695 Force two-norm initial, final = 5.9703 0.000148948 Force max component initial, final = 5.66339 0.00010103 Final line search alpha, max atom move = 1 0.00010103 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2433 | 2.2433 | 2.2433 | 0.0 | 73.90 Neigh | 0.37887 | 0.37887 | 0.37887 | 0.0 | 12.48 Comm | 0.15122 | 0.15122 | 0.15122 | 0.0 | 4.98 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.03 Other | | 0.2614 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 158 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423111 -827.22876 -827.22876 -1683.6646 636.97717 -708.15868 -4979.8123 -827.22876 0 423200 -827.26122 -827.26122 -5.6741454 -133.79028 34.127827 82.640015 -827.26122 0 423300 -827.26167 -827.26167 -3.165393 -4.7843066 -2.1236385 -2.5882339 -827.26167 0 423400 -827.26167 -827.26167 -1.5890098 -3.6048643 -5.864854 4.7026888 -827.26167 0 423500 -827.26167 -827.26167 -2.2024422 -2.7538862 -1.4754105 -2.3780299 -827.26167 0 423600 -827.26167 -827.26167 0.47348894 1.4771476 -0.43138327 0.37470246 -827.26167 0 423700 -827.26167 -827.26167 -0.020481977 -0.42973265 -0.12521307 0.49349979 -827.26167 0 423710 -827.26167 -827.26167 0.085109644 0.15042711 0.050887781 0.054014042 -827.26167 0 Loop time of 2.67872 on 1 procs for 599 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.228759708 -827.261672354 -827.261672354 Force two-norm initial, final = 6.18253 0.000215248 Force max component initial, final = 5.85042 0.000176636 Final line search alpha, max atom move = 1 0.000176636 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8852 | 1.8852 | 1.8852 | 0.0 | 70.38 Neigh | 0.44282 | 0.44282 | 0.44282 | 0.0 | 16.53 Comm | 0.097625 | 0.097625 | 0.097625 | 0.0 | 3.64 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.03 Other | | 0.2522 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423710 -827.63187 -827.63187 -1573.5805 667.59609 -727.87369 -4660.4638 -827.63187 0 423800 -827.66092 -827.66092 144.38345 374.54043 -111.35464 169.96456 -827.66092 0 423900 -827.66125 -827.66125 1.6664653 -1.2605038 1.1703583 5.0895415 -827.66125 0 424000 -827.66126 -827.66126 -8.4362505 1.6698324 -18.309115 -8.6694683 -827.66126 0 424100 -827.66126 -827.66126 -0.2745363 -0.23628554 -0.26300969 -0.32431366 -827.66126 0 424200 -827.66126 -827.66126 0.058467402 0.21498412 -0.13508057 0.095498652 -827.66126 0 424300 -827.66126 -827.66126 0.0019167067 0.089489306 -0.030925707 -0.052813478 -827.66126 0 424400 -827.66126 -827.66126 0.03364731 0.095824815 0.024682368 -0.019565252 -827.66126 0 424444 -827.66126 -827.66126 0.010176968 0.0062776005 0.013976842 0.010276461 -827.66126 0 Loop time of 3.18888 on 1 procs for 734 steps with 116 atoms 43.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.631872143 -827.661261822 -827.661261822 Force two-norm initial, final = 5.81193 2.34378e-05 Force max component initial, final = 5.47316 1.64099e-05 Final line search alpha, max atom move = 1 1.64099e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3314 | 2.3314 | 2.3314 | 0.0 | 73.11 Neigh | 0.38899 | 0.38899 | 0.38899 | 0.0 | 12.20 Comm | 0.16691 | 0.16691 | 0.16691 | 0.0 | 5.23 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.03 Other | | 0.3005 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424444 -827.9598 -827.9598 -1293.0283 617.30879 -724.0344 -3772.3594 -827.9598 0 424500 -827.97805 -827.97805 -15.190257 -19.499217 -98.131732 72.060178 -827.97805 0 424600 -827.97862 -827.97862 16.509594 18.430557 34.217002 -3.118777 -827.97862 0 424700 -827.97863 -827.97863 -1.4726918 -0.019368674 -2.4210907 -1.9776159 -827.97863 0 424800 -827.97863 -827.97863 -1.8703506 -1.2338173 2.4904197 -6.8676543 -827.97863 0 424900 -827.97863 -827.97863 0.0050156334 -0.00017037534 0.012768385 0.0024488906 -827.97863 0 425000 -827.97863 -827.97863 0.0012157328 -0.0015443796 0.0048730605 0.00031851757 -827.97863 0 425100 -827.97863 -827.97863 0.00065459606 -0.00027542259 0.0010050625 0.0012341482 -827.97863 0 425200 -827.97863 -827.97863 3.2044673e-07 3.0266352e-07 3.7475221e-07 2.8392447e-07 -827.97863 0 425300 -827.97863 -827.97863 7.2014308e-09 4.6182784e-09 6.3312142e-10 1.6352892e-08 -827.97863 0 425323 -827.97863 -827.97863 5.4154309e-09 1.3872709e-08 1.626842e-08 -1.3894836e-08 -827.97863 0 Loop time of 3.55071 on 1 procs for 879 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 = -827.959795739 -827.978633858 -827.978633858 Force two-norm initial, final = 4.73998 3.20853e-11 Force max component initial, final = 4.42866 1.90954e-11 Final line search alpha, max atom move = 1 1.90954e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6531 | 2.6531 | 2.6531 | 0.0 | 74.72 Neigh | 0.45524 | 0.45524 | 0.45524 | 0.0 | 12.82 Comm | 0.11871 | 0.11871 | 0.11871 | 0.0 | 3.34 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.03 Other | | 0.3223 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 178 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 : 425323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425323 -828.13644 -828.13644 -663.21875 574.26728 -607.85463 -1956.0689 -828.13644 0 425400 -828.14145 -828.14145 6.9159713 65.686668 42.633369 -87.572123 -828.14145 0 425500 -828.14159 -828.14159 -1.6169778 -0.59729851 -3.4760787 -0.7775562 -828.14159 0 425600 -828.14159 -828.14159 -0.26000745 -0.55284618 1.3547541 -1.5819303 -828.14159 0 425700 -828.14159 -828.14159 0.12910374 -0.18523924 -0.30565579 0.87820624 -828.14159 0 425800 -828.14159 -828.14159 -0.0033510377 -0.011344143 0.037536364 -0.036245334 -828.14159 0 425900 -828.14159 -828.14159 0.15081867 0.11663382 0.14855734 0.18726483 -828.14159 0 426000 -828.14159 -828.14159 0.010855892 0.024506919 -0.001245393 0.0093061481 -828.14159 0 426100 -828.14159 -828.14159 1.9755432e-06 3.1142683e-06 1.1486048e-06 1.6637564e-06 -828.14159 0 426200 -828.14159 -828.14159 9.8007951e-08 2.1159597e-07 -4.7813281e-08 1.3024116e-07 -828.14159 0 426210 -828.14159 -828.14159 2.3214426e-08 3.0418618e-08 3.429195e-08 4.9327098e-09 -828.14159 0 Loop time of 4.14605 on 1 procs for 887 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.136442897 -828.141589637 -828.141589637 Force two-norm initial, final = 2.58596 6.2814e-11 Force max component initial, final = 2.29576 4.02452e-11 Final line search alpha, max atom move = 1 4.02452e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0546 | 3.0546 | 3.0546 | 0.0 | 73.67 Neigh | 0.59033 | 0.59033 | 0.59033 | 0.0 | 14.24 Comm | 0.19598 | 0.19598 | 0.19598 | 0.0 | 4.73 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011322 | 0.0011322 | 0.0011322 | 0.0 | 0.03 Other | | 0.3038 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 170 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426210 -828.09691 -828.09691 213.78168 485.01479 -377.00499 533.33524 -828.09691 0 426300 -828.09727 -828.09727 3.1471724 4.6263603 0.038431704 4.7767252 -828.09727 0 426400 -828.09727 -828.09727 -0.55129681 -3.5032887 1.0582352 0.7911631 -828.09727 0 426500 -828.09727 -828.09727 -0.14907022 0.20837585 -0.037072205 -0.61851431 -828.09727 0 426600 -828.09727 -828.09727 -0.034443256 0.038831451 -0.15438576 0.012224539 -828.09727 0 426687 -828.09727 -828.09727 0.043241922 0.054129723 0.0063435433 0.069252499 -828.09727 0 Loop time of 2.03652 on 1 procs for 477 steps with 116 atoms 43.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.096914276 -828.097274443 -828.097274443 Force two-norm initial, final = 0.97079 0.000105401 Force max component initial, final = 0.62587 8.12677e-05 Final line search alpha, max atom move = 1 8.12677e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4786 | 1.4786 | 1.4786 | 0.0 | 72.60 Neigh | 0.24219 | 0.24219 | 0.24219 | 0.0 | 11.89 Comm | 0.10575 | 0.10575 | 0.10575 | 0.0 | 5.19 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.03 Other | | 0.2092 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 72 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 : 426687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426687 -827.83086 -827.83086 1119.6826 283.99795 -132.76954 3207.8193 -827.83086 0 426700 -827.84077 -827.84077 -186.01299 -257.21801 -186.92786 -113.89308 -827.84077 0 426800 -827.84309 -827.84309 10.984024 3.1516119 15.980481 13.819978 -827.84309 0 426900 -827.84318 -827.84318 -3.7615828 -7.9737393 -1.4071844 -1.9038246 -827.84318 0 427000 -827.84318 -827.84318 0.36343472 0.31572678 0.63308745 0.14148993 -827.84318 0 427100 -827.84318 -827.84318 -1.0493927 -0.74995765 -1.2518923 -1.1463283 -827.84318 0 427200 -827.84318 -827.84318 0.069494291 0.12283253 0.18609136 -0.10044102 -827.84318 0 427300 -827.84318 -827.84318 0.13255602 0.16093172 0.086080469 0.15065588 -827.84318 0 427400 -827.84318 -827.84318 -0.015003443 -0.05635838 -0.035170769 0.046518819 -827.84318 0 427500 -827.84318 -827.84318 -0.0096483925 -0.01213489 -0.006954882 -0.0098554053 -827.84318 0 427600 -827.84318 -827.84318 1.4986163e-05 -0.00022331503 8.5217234e-05 0.00018305628 -827.84318 0 427700 -827.84318 -827.84318 8.5705093e-06 -1.5249745e-05 5.6000377e-05 -1.5039105e-05 -827.84318 0 427788 -827.84318 -827.84318 2.1193003e-07 1.074534e-07 -3.4445775e-09 5.3178125e-07 -827.84318 0 Loop time of 4.18616 on 1 procs for 1101 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.830856183 -827.84317798 -827.84317798 Force two-norm initial, final = 3.94073 5.18338e-09 Force max component initial, final = 3.76454 1.09777e-09 Final line search alpha, max atom move = 1 1.09777e-09 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2977 | 3.2977 | 3.2977 | 0.0 | 78.78 Neigh | 0.33414 | 0.33414 | 0.33414 | 0.0 | 7.98 Comm | 0.23109 | 0.23109 | 0.23109 | 0.0 | 5.52 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.03 Other | | 0.3217 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 182 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 : 427788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427788 -827.39635 -827.39635 1877.5731 70.165407 107.12972 5455.4241 -827.39635 0 427800 -827.42383 -827.42383 -298.63969 -671.99463 -127.39459 -96.529866 -827.42383 0 427900 -827.43039 -827.43039 -12.826585 -118.592 65.293072 14.819169 -827.43039 0 428000 -827.43047 -827.43047 -104.9114 -85.016962 -110.98357 -118.73366 -827.43047 0 428100 -827.43049 -827.43049 1.8097339 3.97851 -4.874781 6.3254728 -827.43049 0 428200 -827.43049 -827.43049 0.21785271 0.23089358 0.2515149 0.17114964 -827.43049 0 428300 -827.43049 -827.43049 -0.29171167 -0.044702353 -0.50060257 -0.32983008 -827.43049 0 428400 -827.43049 -827.43049 0.023987675 0.016432743 0.038791764 0.016738517 -827.43049 0 428448 -827.43049 -827.43049 6.9825098e-05 0.0013662818 -4.0728997e-05 -0.0011160775 -827.43049 0 Loop time of 2.65215 on 1 procs for 660 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 = -827.396350857 -827.43048798 -827.43048798 Force two-norm initial, final = 6.67386 2.31421e-06 Force max component initial, final = 6.40355 1.60447e-06 Final line search alpha, max atom move = 1 1.60447e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8135 | 1.8135 | 1.8135 | 0.0 | 68.38 Neigh | 0.51029 | 0.51029 | 0.51029 | 0.0 | 19.24 Comm | 0.13016 | 0.13016 | 0.13016 | 0.0 | 4.91 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.03 Other | | 0.1972 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 215 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428448 -826.88208 -826.88208 2292.3899 -204.27449 253.20354 6828.2408 -826.88208 0 428500 -826.93113 -826.93113 36.903623 447.38107 172.69516 -509.36536 -826.93113 0 428600 -826.93306 -826.93306 -18.236496 -40.752399 -2.8583853 -11.098703 -826.93306 0 428700 -826.93312 -826.93312 1.4191061 20.263946 -5.5255078 -10.48112 -826.93312 0 428800 -826.93313 -826.93313 4.2910389 7.1220833 1.2439781 4.5070552 -826.93313 0 428900 -826.93313 -826.93313 1.3555204 2.0950098 8.5960664 -6.6245149 -826.93313 0 429000 -826.93313 -826.93313 0.20459385 0.30943455 0.29404246 0.010304545 -826.93313 0 429100 -826.93313 -826.93313 0.014466178 0.010613468 0.019877061 0.012908006 -826.93313 0 429200 -826.93313 -826.93313 -0.00050213128 0.00067030736 0.00016147835 -0.0023381796 -826.93313 0 429300 -826.93313 -826.93313 -3.1738511e-05 6.5055776e-05 -5.2545517e-05 -0.00010772579 -826.93313 0 429400 -826.93313 -826.93313 -1.1291849e-07 -1.3314423e-07 -2.0436659e-07 -1.2446617e-09 -826.93313 0 429423 -826.93313 -826.93313 2.3461393e-08 1.7915463e-07 1.0534735e-07 -2.1411781e-07 -826.93313 0 Loop time of 4.57762 on 1 procs for 975 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.882077938 -826.933130381 -826.933130381 Force two-norm initial, final = 8.35674 3.5505e-10 Force max component initial, final = 8.01782 2.51401e-10 Final line search alpha, max atom move = 1 2.51401e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1614 | 3.1614 | 3.1614 | 0.0 | 69.06 Neigh | 0.73208 | 0.73208 | 0.73208 | 0.0 | 15.99 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 2.61 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.03 Other | | 0.5631 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 245 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429423 -826.35797 -826.35797 2475.3364 -296.71915 335.53156 7387.1968 -826.35797 0 429500 -826.41465 -826.41465 219.74273 15.734831 549.8831 93.610261 -826.41465 0 429600 -826.41542 -826.41542 13.570768 5.2444973 21.502874 13.964932 -826.41542 0 429700 -826.41544 -826.41544 7.3744616 3.8536317 6.1756797 12.094073 -826.41544 0 429800 -826.41544 -826.41544 -2.3149577 -2.3527612 1.3999314 -5.9920432 -826.41544 0 429900 -826.41544 -826.41544 1.5257324 0.91610879 3.610547 0.050541248 -826.41544 0 430000 -826.41544 -826.41544 0.0076299114 0.0056484525 0.012575653 0.0046656284 -826.41544 0 430005 -826.41544 -826.41544 -0.010235896 -0.03081605 0.004176532 -0.0040681688 -826.41544 0 Loop time of 2.95611 on 1 procs for 582 steps with 116 atoms 39.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.357971778 -826.415443472 -826.415443472 Force two-norm initial, final = 9.03711 3.8098e-05 Force max component initial, final = 8.67793 3.62222e-05 Final line search alpha, max atom move = 1 3.62222e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0084 | 2.0084 | 2.0084 | 0.0 | 67.94 Neigh | 0.56388 | 0.56388 | 0.56388 | 0.0 | 19.08 Comm | 0.12632 | 0.12632 | 0.12632 | 0.0 | 4.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.02 Other | | 0.2566 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 205 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430005 -825.86699 -825.86699 2364.7395 -436.51318 347.84739 7182.8844 -825.86699 0 430100 -825.92026 -825.92026 -42.135394 -1.7071077 -50.449305 -74.249768 -825.92026 0 430200 -825.92076 -825.92076 -18.131488 -40.234733 2.8326163 -16.992347 -825.92076 0 430300 -825.92077 -825.92077 0.94678498 1.0928727 -0.2752594 2.0227416 -825.92077 0 430400 -825.92077 -825.92077 3.3934953 4.6678657 5.738494 -0.22587385 -825.92077 0 430500 -825.92077 -825.92077 -0.54196424 0.11313599 0.7113934 -2.4504221 -825.92077 0 430600 -825.92077 -825.92077 -0.030865046 -0.29282821 0.19430948 0.005923596 -825.92077 0 430686 -825.92077 -825.92077 0.04969153 0.057537322 0.02574456 0.065792707 -825.92077 0 Loop time of 3.47608 on 1 procs for 681 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.866992209 -825.920774182 -825.920774182 Force two-norm initial, final = 8.79444 0.000110399 Force max component initial, final = 8.44198 7.73223e-05 Final line search alpha, max atom move = 1 7.73223e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.468 | 2.468 | 2.468 | 0.0 | 71.00 Neigh | 0.55314 | 0.55314 | 0.55314 | 0.0 | 15.91 Comm | 0.17561 | 0.17561 | 0.17561 | 0.0 | 5.05 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.00 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.03 Other | | 0.2782 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 Neighbor list builds = 179 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430686 -825.43002 -825.43002 2165.3765 -478.64803 318.31779 6656.4596 -825.43002 0 430700 -825.46659 -825.46659 -215.15115 417.265 -700.74728 -361.97118 -825.46659 0 430800 -825.47505 -825.47505 -18.189031 -17.820318 -23.177026 -13.569748 -825.47505 0 430900 -825.47522 -825.47522 1.7126419 5.5667956 -0.10959268 -0.31927717 -825.47522 0 431000 -825.47522 -825.47522 -0.75058055 -0.69127913 -0.59296567 -0.96749686 -825.47522 0 431100 -825.47523 -825.47523 -0.77390826 -0.030244883 -4.9133657 2.6218858 -825.47523 0 431200 -825.47523 -825.47523 0.26513886 0.18868844 0.41542188 0.19130626 -825.47523 0 431300 -825.47523 -825.47523 0.29336669 0.53006215 0.57240368 -0.22236577 -825.47523 0 431400 -825.47523 -825.47523 0.080922903 -0.44360151 0.24395807 0.44241216 -825.47523 0 431500 -825.47523 -825.47523 0.00039124605 0.025959131 -0.013084862 -0.011700531 -825.47523 0 431600 -825.47523 -825.47523 0.00051935844 -0.00056444096 0.0010879223 0.001034594 -825.47523 0 431689 -825.47523 -825.47523 5.302661e-05 -3.2100317e-06 6.8904654e-05 9.3385206e-05 -825.47523 0 Loop time of 4.53199 on 1 procs for 1003 steps with 116 atoms 45.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.430020275 -825.475226685 -825.475226685 Force two-norm initial, final = 8.14559 1.39266e-07 Force max component initial, final = 7.82703 1.09804e-07 Final line search alpha, max atom move = 1 1.09804e-07 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3804 | 3.3804 | 3.3804 | 0.0 | 74.59 Neigh | 0.50378 | 0.50378 | 0.50378 | 0.0 | 11.12 Comm | 0.19717 | 0.19717 | 0.19717 | 0.0 | 4.35 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.03 Other | | 0.449 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59537 ave 59537 max 59537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59537 Ave neighs/atom = 513.25 Neighbor list builds = 186 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431689 -825.05614 -825.05614 1857.7847 -474.8142 309.10403 5739.0642 -825.05614 0 431700 -825.08393 -825.08393 -265.92751 -41.733108 -376.63323 -379.4162 -825.08393 0 431800 -825.09032 -825.09032 -37.013367 -17.078596 -24.212225 -69.74928 -825.09032 0 431900 -825.09066 -825.09066 -1.6841429 -4.1064652 3.2504018 -4.1963654 -825.09066 0 432000 -825.09066 -825.09066 -2.0933944 -0.94256283 -1.9731794 -3.3644408 -825.09066 0 432100 -825.09066 -825.09066 0.10498123 0.17678542 0.15280131 -0.014643048 -825.09066 0 432200 -825.09066 -825.09066 0.060256001 0.16426797 0.10318638 -0.086686342 -825.09066 0 432300 -825.09066 -825.09066 0.13771032 0.14522184 0.1360852 0.13182392 -825.09066 0 432400 -825.09066 -825.09066 0.014686138 0.0034218634 0.028721197 0.011915353 -825.09066 0 432500 -825.09066 -825.09066 -0.00068689692 -0.0011805826 -0.00087128314 -8.8250218e-06 -825.09066 0 432585 -825.09066 -825.09066 2.1760954e-07 -3.5983497e-06 1.1200011e-06 3.1311772e-06 -825.09066 0 Loop time of 3.87174 on 1 procs for 896 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.056143424 -825.090662996 -825.090662996 Force two-norm initial, final = 7.03391 1.30634e-08 Force max component initial, final = 6.75136 4.23503e-09 Final line search alpha, max atom move = 1 4.23503e-09 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0037 | 3.0037 | 3.0037 | 0.0 | 77.58 Neigh | 0.39383 | 0.39383 | 0.39383 | 0.0 | 10.17 Comm | 0.12866 | 0.12866 | 0.12866 | 0.0 | 3.32 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.011613 | 0.011613 | 0.011613 | 0.0 | 0.30 Other | | 0.3337 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432585 -824.74729 -824.74729 1546.26 -443.35039 271.15086 4810.9795 -824.74729 0 432600 -824.7674 -824.7674 -940.90263 771.60363 -2652.1977 -942.11383 -824.7674 0 432700 -824.77137 -824.77137 45.253088 59.4463 79.139045 -2.8260815 -824.77137 0 432800 -824.77152 -824.77152 -15.335373 -14.205022 -18.238491 -13.562607 -824.77152 0 432900 -824.77153 -824.77153 1.2714857 -1.47901 1.305076 3.9883912 -824.77153 0 433000 -824.77153 -824.77153 -0.20597806 -1.2010006 0.42123834 0.16182802 -824.77153 0 433100 -824.77153 -824.77153 0.020291198 0.0088177008 0.030998165 0.021057729 -824.77153 0 433200 -824.77153 -824.77153 -0.00084208507 -0.0026427391 -0.00075539906 0.00087188295 -824.77153 0 433300 -824.77153 -824.77153 0.00048082114 0.0010668482 0.0010755206 -0.00069990533 -824.77153 0 433400 -824.77153 -824.77153 -4.6993787e-09 4.2792421e-08 -8.8645529e-08 3.1754972e-08 -824.77153 0 433423 -824.77153 -824.77153 9.8459459e-08 -3.7654359e-08 3.070707e-07 2.5962037e-08 -824.77153 0 Loop time of 3.79869 on 1 procs for 838 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.747290918 -824.771526206 -824.771526206 Force two-norm initial, final = 5.89901 3.67635e-10 Force max component initial, final = 5.66188 3.61492e-10 Final line search alpha, max atom move = 1 3.61492e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.911 | 2.911 | 2.911 | 0.0 | 76.63 Neigh | 0.50146 | 0.50146 | 0.50146 | 0.0 | 13.20 Comm | 0.12465 | 0.12465 | 0.12465 | 0.0 | 3.28 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.039703 | 0.039703 | 0.039703 | 0.0 | 1.05 Other | | 0.2217 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 150 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 : 433423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433423 -824.50224 -824.50224 1225.5757 -355.3179 197.25159 3834.7935 -824.50224 0 433500 -824.51748 -824.51748 25.966187 1.9754375 46.30017 29.622954 -824.51748 0 433600 -824.51778 -824.51778 -0.28449821 -2.5670731 3.9884305 -2.274852 -824.51778 0 433700 -824.51778 -824.51778 -7.2328438 -11.591803 -0.61985807 -9.48687 -824.51778 0 433800 -824.51779 -824.51779 -0.033080519 -0.049621233 -0.20636931 0.15674899 -824.51779 0 433900 -824.51779 -824.51779 0.051145984 -0.24223011 0.20825033 0.18741773 -824.51779 0 434000 -824.51779 -824.51779 0.0011839109 0.015068184 -0.0035256517 -0.0079908 -824.51779 0 434100 -824.51779 -824.51779 0.00035176645 1.7589516e-06 0.0010684804 -1.4939999e-05 -824.51779 0 434183 -824.51779 -824.51779 -4.8929426e-06 0.00013705357 -2.8975264e-05 -0.00012275714 -824.51779 0 Loop time of 3.23092 on 1 procs for 760 steps with 116 atoms 42.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.502238573 -824.517785834 -824.517785834 Force two-norm initial, final = 4.69978 6.41866e-07 Force max component initial, final = 4.5146 1.614e-07 Final line search alpha, max atom move = 1 1.614e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4317 | 2.4317 | 2.4317 | 0.0 | 75.26 Neigh | 0.33919 | 0.33919 | 0.33919 | 0.0 | 10.50 Comm | 0.13027 | 0.13027 | 0.13027 | 0.0 | 4.03 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.03 Other | | 0.3286 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434183 -824.31993 -824.31993 886.90647 -319.52235 134.44966 2845.7921 -824.31993 0 434200 -824.32758 -824.32758 -228.91263 -274.29924 -230.29442 -182.14422 -824.32758 0 434300 -824.32858 -824.32858 -136.17545 -200.63133 9.2082587 -217.10328 -824.32858 0 434400 -824.32862 -824.32862 1.5684812 6.7498913 -2.1396773 0.095229507 -824.32862 0 434500 -824.32862 -824.32862 -0.40431768 0.37482606 -2.4245824 0.83680326 -824.32862 0 434600 -824.32862 -824.32862 2.2137634 3.1948761 1.5946776 1.8517365 -824.32862 0 434700 -824.32862 -824.32862 -0.11416379 0.0023834727 -0.055685917 -0.28918891 -824.32862 0 434800 -824.32862 -824.32862 0.00055549282 0.00021278019 0.0010984312 0.00035526707 -824.32862 0 434900 -824.32862 -824.32862 -9.2670139e-08 2.008451e-05 2.2271319e-05 -4.2633839e-05 -824.32862 0 434971 -824.32862 -824.32862 -1.9280563e-08 -1.8378733e-08 -1.8176667e-08 -2.128629e-08 -824.32862 0 Loop time of 4.12168 on 1 procs for 788 steps with 116 atoms 36.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.319928907 -824.328624507 -824.328624507 Force two-norm initial, final = 3.49332 6.214e-11 Force max component initial, final = 3.35122 2.50667e-11 Final line search alpha, max atom move = 1 2.50667e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8877 | 2.8877 | 2.8877 | 0.0 | 70.06 Neigh | 0.47817 | 0.47817 | 0.47817 | 0.0 | 11.60 Comm | 0.20365 | 0.20365 | 0.20365 | 0.0 | 4.94 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.02 Other | | 0.5509 | | | 13.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 144 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 : 434971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434971 -824.19879 -824.19879 591.7581 -212.30073 95.563125 1892.0119 -824.19879 0 435000 -824.20238 -824.20238 57.686164 152.54185 138.64314 -118.1265 -824.20238 0 435100 -824.20264 -824.20264 -14.234911 -5.7091602 -14.118958 -22.876614 -824.20264 0 435200 -824.20268 -824.20268 0.051989209 -2.7731914 -4.0114151 6.9405741 -824.20268 0 435300 -824.20268 -824.20268 0.62542272 -3.2024737 3.0591161 2.0196257 -824.20268 0 435400 -824.20268 -824.20268 0.30860424 0.92419405 0.33180351 -0.33018483 -824.20268 0 435500 -824.20268 -824.20268 0.00075930637 0.0065494312 -0.00018589874 -0.0040856134 -824.20268 0 435600 -824.20268 -824.20268 0.0064968154 0.0041721037 0.0096150428 0.0057032996 -824.20268 0 435700 -824.20268 -824.20268 6.8496907e-06 1.5133529e-05 1.2137457e-05 -6.7219141e-06 -824.20268 0 435800 -824.20268 -824.20268 1.7190537e-09 5.4356359e-09 -3.4125556e-10 6.278076e-11 -824.20268 0 435870 -824.20268 -824.20268 -3.9336847e-08 -2.4178108e-09 -1.0573637e-07 -9.856365e-09 -824.20268 0 Loop time of 3.73954 on 1 procs for 899 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.198793531 -824.202684007 -824.202684007 Force two-norm initial, final = 2.32223 1.26021e-10 Force max component initial, final = 2.22851 1.24558e-10 Final line search alpha, max atom move = 1 1.24558e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8889 | 2.8889 | 2.8889 | 0.0 | 77.25 Neigh | 0.31598 | 0.31598 | 0.31598 | 0.0 | 8.45 Comm | 0.15593 | 0.15593 | 0.15593 | 0.0 | 4.17 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.03 Other | | 0.3775 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435870 -824.13776 -824.13776 329.23144 -60.733818 60.468067 987.96007 -824.13776 0 435900 -824.13873 -824.13873 -50.405586 -15.054409 -91.490695 -44.671654 -824.13873 0 436000 -824.13879 -824.13879 -4.2658585 9.7965257 -6.1865977 -16.407504 -824.13879 0 436100 -824.13879 -824.13879 -1.7394515 -3.3797239 -1.6168421 -0.22178857 -824.13879 0 436200 -824.13879 -824.13879 0.32162979 0.41586513 0.48313989 0.065884347 -824.13879 0 436300 -824.13879 -824.13879 -0.002194508 -0.0009484626 -0.0014879636 -0.0041470978 -824.13879 0 436400 -824.13879 -824.13879 -1.5379496e-06 8.6004019e-06 1.6676485e-06 -1.4881899e-05 -824.13879 0 436500 -824.13879 -824.13879 -4.4572147e-08 -9.6551615e-08 -1.1682185e-07 7.9657024e-08 -824.13879 0 436600 -824.13879 -824.13879 -3.2151455e-08 1.9217771e-07 -2.0639489e-07 -8.2237191e-08 -824.13879 0 436700 -824.13879 -824.13879 -7.5760735e-08 -6.8054898e-08 -4.034876e-08 -1.1887855e-07 -824.13879 0 436800 -824.13879 -824.13879 -1.1926446e-08 -1.2750928e-08 -9.190006e-09 -1.3838406e-08 -824.13879 0 436821 -824.13879 -824.13879 -3.3076356e-09 -1.2732926e-09 -4.5874136e-09 -4.0622006e-09 -824.13879 0 Loop time of 4.0403 on 1 procs for 951 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.137757236 -824.13879425 -824.13879425 Force two-norm initial, final = 1.20609 1.29435e-11 Force max component initial, final = 1.16384 5.40446e-12 Final line search alpha, max atom move = 1 5.40446e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2097 | 3.2097 | 3.2097 | 0.0 | 79.44 Neigh | 0.304 | 0.304 | 0.304 | 0.0 | 7.52 Comm | 0.14851 | 0.14851 | 0.14851 | 0.0 | 3.68 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.03 Other | | 0.3766 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436821 -824.13617 -824.13617 -3.8865182 -25.287967 -3.0776744 16.706087 -824.13617 0 436900 -824.13617 -824.13617 -0.39485086 -0.44736395 0.72292867 -1.4601173 -824.13617 0 437000 -824.13617 -824.13617 -0.021422817 -0.033911563 -0.0050974811 -0.025259408 -824.13617 0 437100 -824.13617 -824.13617 -0.017849173 -0.012269781 -0.011174094 -0.030103644 -824.13617 0 437200 -824.13617 -824.13617 -2.580622e-05 -2.9683529e-05 -5.0675577e-05 2.9404457e-06 -824.13617 0 437232 -824.13617 -824.13617 -6.8728218e-06 1.1219767e-05 -1.3629888e-05 -1.8208344e-05 -824.13617 0 Loop time of 1.62887 on 1 procs for 411 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.136169403 -824.136170795 -824.136170795 Force two-norm initial, final = 0.0380405 3.05904e-07 Force max component initial, final = 0.0297921 5.96293e-08 Final line search alpha, max atom move = 1 5.96293e-08 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4598 | 1.4598 | 1.4598 | 0.0 | 89.62 Neigh | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.11 Comm | 0.037813 | 0.037813 | 0.037813 | 0.0 | 2.32 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.03 Other | | 0.129 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59393 ave 59393 max 59393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59393 Ave neighs/atom = 512.009 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437232 -824.19421 -824.19421 -244.42811 126.86213 -29.557041 -830.58942 -824.19421 0 437300 -824.19499 -824.19499 -44.308935 -45.17622 -54.63874 -33.111845 -824.19499 0 437400 -824.19502 -824.19502 1.0113333 1.5935631 1.1663219 0.27411486 -824.19502 0 437500 -824.19502 -824.19502 0.85500409 0.25998218 -1.2702443 3.5752744 -824.19502 0 437600 -824.19502 -824.19502 0.050076439 -0.010415294 0.2186378 -0.057993186 -824.19502 0 437700 -824.19502 -824.19502 5.6514338e-05 0.0021730212 -0.00014512288 -0.0018583553 -824.19502 0 437800 -824.19502 -824.19502 4.573914e-06 -2.2686956e-05 1.7972309e-05 1.8436388e-05 -824.19502 0 437900 -824.19502 -824.19502 -1.0600884e-08 -4.9613901e-07 -2.4094847e-07 7.0528482e-07 -824.19502 0 437956 -824.19502 -824.19502 -8.2383546e-09 1.5185702e-08 -2.8170395e-08 -1.1730371e-08 -824.19502 0 Loop time of 3.39762 on 1 procs for 724 steps with 116 atoms 33.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.194214034 -824.19501543 -824.19501543 Force two-norm initial, final = 1.02452 5.79967e-11 Force max component initial, final = 0.978529 3.3186e-11 Final line search alpha, max atom move = 1 3.3186e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8234 | 2.8234 | 2.8234 | 0.0 | 83.10 Neigh | 0.19167 | 0.19167 | 0.19167 | 0.0 | 5.64 Comm | 0.12775 | 0.12775 | 0.12775 | 0.0 | 3.76 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.02 Other | | 0.2538 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 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 : 437956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437956 -824.31207 -824.31207 -535.00679 189.64042 -85.264109 -1709.3967 -824.31207 0 438000 -824.31529 -824.31529 8.4302527 -120.00599 118.42771 26.869041 -824.31529 0 438100 -824.31547 -824.31547 -0.3453845 -6.6925199 7.6914387 -2.0350722 -824.31547 0 438200 -824.31548 -824.31548 -0.27637317 -0.19281527 -0.46850335 -0.16780089 -824.31548 0 438300 -824.31548 -824.31548 0.09156269 0.20147112 -0.090580874 0.16379782 -824.31548 0 438400 -824.31548 -824.31548 -0.00059070574 -0.0014210948 -0.00031550017 -3.5522282e-05 -824.31548 0 438500 -824.31548 -824.31548 0.00015182057 0.00016707827 -4.7224013e-05 0.00033560744 -824.31548 0 438600 -824.31548 -824.31548 2.7549795e-05 2.000978e-05 3.8364138e-05 2.4275466e-05 -824.31548 0 438700 -824.31548 -824.31548 -1.8955098e-07 6.5952487e-07 -4.3587779e-07 -7.9230002e-07 -824.31548 0 438788 -824.31548 -824.31548 -6.7305982e-07 -5.9712086e-07 -6.3102873e-07 -7.9102985e-07 -824.31548 0 Loop time of 3.79924 on 1 procs for 832 steps with 116 atoms 37.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.312070369 -824.315476467 -824.315476467 Force two-norm initial, final = 2.09744 1.3911e-09 Force max component initial, final = 2.01374 9.31865e-10 Final line search alpha, max atom move = 1 9.31865e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8924 | 2.8924 | 2.8924 | 0.0 | 76.13 Neigh | 0.39338 | 0.39338 | 0.39338 | 0.0 | 10.35 Comm | 0.16145 | 0.16145 | 0.16145 | 0.0 | 4.25 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.03 Other | | 0.3509 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438788 -824.49099 -824.49099 -803.60046 260.63771 -120.86657 -2550.5725 -824.49099 0 438800 -824.49717 -824.49717 124.99923 179.53936 0.74343187 194.71489 -824.49717 0 438900 -824.49867 -824.49867 6.3786874 -9.3726919 11.059123 17.449631 -824.49867 0 439000 -824.49873 -824.49873 -1.6224685 -2.2498673 -1.4397294 -1.1778088 -824.49873 0 439100 -824.49873 -824.49873 0.12590162 -0.32636536 -0.0081901431 0.71226037 -824.49873 0 439200 -824.49873 -824.49873 0.024800243 0.025283941 -0.1536036 0.20272039 -824.49873 0 439300 -824.49873 -824.49873 0.011398278 0.0058165236 0.01861459 0.0097637221 -824.49873 0 439382 -824.49873 -824.49873 -4.2064754e-06 4.2151721e-05 -6.3744972e-05 8.9738247e-06 -824.49873 0 Loop time of 3.11617 on 1 procs for 594 steps with 116 atoms 35.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.49098871 -824.49873017 -824.49873017 Force two-norm initial, final = 3.12689 4.97219e-07 Force max component initial, final = 3.00427 8.53844e-08 Final line search alpha, max atom move = 1 8.53844e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1732 | 2.1732 | 2.1732 | 0.0 | 69.74 Neigh | 0.36757 | 0.36757 | 0.36757 | 0.0 | 11.80 Comm | 0.19098 | 0.19098 | 0.19098 | 0.0 | 6.13 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0092387 | 0.0092387 | 0.0092387 | 0.0 | 0.30 Other | | 0.375 | | | 12.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439382 -824.73252 -824.73252 -1078.5471 302.1504 -170.58277 -3367.209 -824.73252 0 439400 -824.74416 -824.74416 -183.5697 -114.18893 -342.75797 -93.762186 -824.74416 0 439500 -824.74628 -824.74628 -27.226555 -5.8316016 -45.605787 -30.242276 -824.74628 0 439600 -824.7463 -824.7463 -0.26695152 -5.1368959 2.4681882 1.8678531 -824.7463 0 439700 -824.7463 -824.7463 0.15259765 0.022603497 2.2898298 -1.8546404 -824.7463 0 439800 -824.7463 -824.7463 0.027539396 -0.013615449 -0.015604187 0.11183782 -824.7463 0 439900 -824.7463 -824.7463 -0.0067187668 -0.0041871331 -0.0095622274 -0.0064069399 -824.7463 0 440000 -824.7463 -824.7463 -0.0061411311 -0.0038260434 -0.0072065283 -0.0073908216 -824.7463 0 440100 -824.7463 -824.7463 1.1977362e-06 -4.7103554e-06 -3.546952e-06 1.1850516e-05 -824.7463 0 440198 -824.7463 -824.7463 -8.7624582e-10 -1.3111348e-08 6.3429249e-09 4.139686e-09 -824.7463 0 Loop time of 4.08044 on 1 procs for 816 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.732521557 -824.746302842 -824.746302842 Force two-norm initial, final = 4.12471 2.64752e-11 Force max component initial, final = 3.96535 1.54357e-11 Final line search alpha, max atom move = 1 1.54357e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0588 | 3.0588 | 3.0588 | 0.0 | 74.96 Neigh | 0.39145 | 0.39145 | 0.39145 | 0.0 | 9.59 Comm | 0.18457 | 0.18457 | 0.18457 | 0.0 | 4.52 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.02 Other | | 0.4444 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440198 -825.03791 -825.03791 -1345.9335 358.8323 -228.02864 -4168.6041 -825.03791 0 440200 -825.03915 -825.03915 -607.3215 -921.40649 -852.32032 -48.237692 -825.03915 0 440300 -825.059 -825.059 -42.966515 -70.308966 -31.487309 -27.10327 -825.059 0 440400 -825.05932 -825.05932 14.298519 24.484112 6.9519336 11.459513 -825.05932 0 440500 -825.05933 -825.05933 0.11154308 0.70736472 -1.2964489 0.92371342 -825.05933 0 440600 -825.05933 -825.05933 0.17241529 0.36121209 -0.41608108 0.57211486 -825.05933 0 440700 -825.05933 -825.05933 -0.16799838 -0.17399041 -0.05255845 -0.27744626 -825.05933 0 440800 -825.05933 -825.05933 -0.01310673 -0.0080362374 -0.0058611294 -0.025422824 -825.05933 0 440900 -825.05933 -825.05933 -0.019970717 -0.030174625 -0.015144102 -0.014593426 -825.05933 0 441000 -825.05933 -825.05933 -7.6800366e-05 -0.00011448785 -4.2456903e-05 -7.3456344e-05 -825.05933 0 441100 -825.05933 -825.05933 -2.8236734e-06 -5.2784811e-06 5.393282e-07 -3.7318673e-06 -825.05933 0 441200 -825.05933 -825.05933 -1.5311416e-08 -2.0679097e-07 -3.1587898e-09 1.6401551e-07 -825.05933 0 441300 -825.05933 -825.05933 -3.889438e-08 1.9783827e-08 -9.631533e-08 -4.0151637e-08 -825.05933 0 441314 -825.05933 -825.05933 -3.3354891e-09 -2.4623951e-08 4.5583082e-09 1.0059176e-08 -825.05933 0 Loop time of 5.40337 on 1 procs for 1116 steps with 116 atoms 37.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.037908158 -825.059331442 -825.059331442 Force two-norm initial, final = 5.10503 3.89322e-11 Force max component initial, final = 4.90775 2.89789e-11 Final line search alpha, max atom move = 1 2.89789e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1294 | 4.1294 | 4.1294 | 0.0 | 76.42 Neigh | 0.63149 | 0.63149 | 0.63149 | 0.0 | 11.69 Comm | 0.21195 | 0.21195 | 0.21195 | 0.0 | 3.92 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.03 Other | | 0.4288 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441314 -825.40753 -825.40753 -1588.8842 370.31252 -265.17254 -4871.7926 -825.40753 0 441400 -825.43728 -825.43728 -378.67554 138.29347 -94.681264 -1179.6388 -825.43728 0 441500 -825.43775 -825.43775 5.2650022 11.164018 17.635247 -13.004259 -825.43775 0 441600 -825.43775 -825.43775 1.0692544 -2.1289859 -1.3836639 6.720413 -825.43775 0 441700 -825.43776 -825.43776 0.73569023 -0.24948612 1.3501573 1.1063995 -825.43776 0 441800 -825.43776 -825.43776 -0.65039276 0.44813619 -2.3978177 -0.0014967122 -825.43776 0 441892 -825.43776 -825.43776 -0.032244178 -0.014790954 -0.053434399 -0.028507182 -825.43776 0 Loop time of 3.11534 on 1 procs for 578 steps with 116 atoms 36.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.407533403 -825.437757694 -825.437757694 Force two-norm initial, final = 5.96467 7.35204e-05 Force max component initial, final = 5.73366 6.28649e-05 Final line search alpha, max atom move = 1 6.28649e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1422 | 2.1422 | 2.1422 | 0.0 | 68.76 Neigh | 0.53588 | 0.53588 | 0.53588 | 0.0 | 17.20 Comm | 0.18706 | 0.18706 | 0.18706 | 0.0 | 6.00 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.02 Other | | 0.2494 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441892 -825.83834 -825.83834 -1800.0549 382.37684 -290.67283 -5491.8688 -825.83834 0 441900 -825.86488 -825.86488 -690.30533 -1049.6477 -181.75808 -839.51023 -825.86488 0 442000 -825.87736 -825.87736 49.12803 -21.612151 37.773922 131.22232 -825.87736 0 442100 -825.87745 -825.87745 -9.6703358 -28.621466 23.012465 -23.402006 -825.87745 0 442200 -825.87746 -825.87746 9.2777542 -10.155191 13.352575 24.635878 -825.87746 0 442300 -825.87746 -825.87746 -0.064324798 -0.091834046 -0.051684604 -0.049455745 -825.87746 0 442400 -825.87746 -825.87746 -0.016181675 0.019612645 -0.041530822 -0.026626847 -825.87746 0 442500 -825.87746 -825.87746 -0.022045891 -0.038421276 -0.048764474 0.021048077 -825.87746 0 442600 -825.87746 -825.87746 -4.16657e-05 -0.00089795621 0.00048133641 0.00029162271 -825.87746 0 442691 -825.87746 -825.87746 -9.148629e-07 -3.7551139e-06 3.2372107e-06 -2.2266855e-06 -825.87746 0 Loop time of 4.19705 on 1 procs for 799 steps with 116 atoms 37.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.838342682 -825.877456972 -825.877456972 Force two-norm initial, final = 6.72253 6.53804e-09 Force max component initial, final = 6.46082 4.41531e-09 Final line search alpha, max atom move = 1 4.41531e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1633 | 3.1633 | 3.1633 | 0.0 | 75.37 Neigh | 0.48521 | 0.48521 | 0.48521 | 0.0 | 11.56 Comm | 0.16931 | 0.16931 | 0.16931 | 0.0 | 4.03 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.017838 | 0.017838 | 0.017838 | 0.0 | 0.43 Other | | 0.3612 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 181 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 : 442691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442691 -826.32069 -826.32069 -1955.1415 361.45919 -288.12469 -5938.7589 -826.32069 0 442700 -826.35367 -826.35367 -1433.2663 -4433.6898 849.99964 -716.10885 -826.35367 0 442800 -826.36713 -826.36713 100.2126 -21.696177 110.44881 211.88516 -826.36713 0 442900 -826.36739 -826.36739 -2.2908826 -2.4469954 -0.75427986 -3.6713726 -826.36739 0 443000 -826.3674 -826.3674 -1.9107685 -1.9157264 -2.2311177 -1.5854614 -826.3674 0 443100 -826.3674 -826.3674 0.95352813 1.6823483 0.46943775 0.70879833 -826.3674 0 443200 -826.3674 -826.3674 -0.19082451 -0.18115275 -0.22825495 -0.16306584 -826.3674 0 443277 -826.3674 -826.3674 0.031237093 0.030535443 0.0004326635 0.062743172 -826.3674 0 Loop time of 3.40893 on 1 procs for 586 steps with 116 atoms 35.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.320689443 -826.367400933 -826.367400933 Force two-norm initial, final = 7.26681 8.23692e-05 Force max component initial, final = 6.98342 7.37831e-05 Final line search alpha, max atom move = 1 7.37831e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4077 | 2.4077 | 2.4077 | 0.0 | 70.63 Neigh | 0.58963 | 0.58963 | 0.58963 | 0.0 | 17.30 Comm | 0.15886 | 0.15886 | 0.15886 | 0.0 | 4.66 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.02 Other | | 0.2519 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 206 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443277 -826.83359 -826.83359 -2008.6569 295.99284 -259.32314 -6062.6404 -826.83359 0 443300 -826.87807 -826.87807 -117.49694 -1012.1478 226.98101 432.676 -826.87807 0 443400 -826.88326 -826.88326 -2.0549343 363.40555 -314.51379 -55.056567 -826.88326 0 443500 -826.88365 -826.88365 1.8143276 -4.1611913 1.9617471 7.642427 -826.88365 0 443600 -826.88366 -826.88366 7.0571402 2.9971344 10.349696 7.8245897 -826.88366 0 443700 -826.88366 -826.88366 1.1288323 5.4500154 0.14455785 -2.2080762 -826.88366 0 443800 -826.88366 -826.88366 -0.072982383 0.14326817 -0.32660002 -0.035615297 -826.88366 0 443900 -826.88366 -826.88366 -0.23928153 -0.29586022 -0.26418752 -0.15779685 -826.88366 0 444000 -826.88366 -826.88366 0.016534148 0.0157882 -0.00025340569 0.03406765 -826.88366 0 444031 -826.88366 -826.88366 0.00048262996 0.023395228 0.013245215 -0.035192553 -826.88366 0 Loop time of 4.28013 on 1 procs for 754 steps with 116 atoms 36.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.833588095 -826.883663356 -826.883663356 Force two-norm initial, final = 7.41879 5.35341e-05 Force max component initial, final = 7.12568 4.13658e-05 Final line search alpha, max atom move = 1 4.13658e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2242 | 3.2242 | 3.2242 | 0.0 | 75.33 Neigh | 0.58412 | 0.58412 | 0.58412 | 0.0 | 13.65 Comm | 0.11649 | 0.11649 | 0.11649 | 0.0 | 2.72 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.02 Other | | 0.3541 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 160 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 : 444031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444031 -827.33845 -827.33845 -1930.1845 160.65879 -178.60452 -5772.6079 -827.33845 0 444100 -827.38353 -827.38353 4.2212586 58.315728 -38.079893 -7.572059 -827.38353 0 444200 -827.38439 -827.38439 -1.4433254 -47.023392 21.454332 21.239084 -827.38439 0 444300 -827.3844 -827.3844 -1.3954534 -0.81510629 -2.2313187 -1.1399353 -827.3844 0 444400 -827.38441 -827.38441 -0.30200004 -1.0075886 0.55409325 -0.4525048 -827.38441 0 444500 -827.38441 -827.38441 -1.2780683 -3.1188049 -2.0476533 1.3322534 -827.38441 0 444592 -827.38441 -827.38441 0.037056454 0.11488414 -0.15797074 0.15425596 -827.38441 0 Loop time of 2.92641 on 1 procs for 561 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.338451888 -827.384406055 -827.384406055 Force two-norm initial, final = 7.05945 0.000361338 Force max component initial, final = 6.78154 0.000185508 Final line search alpha, max atom move = 1 0.000185508 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0093 | 2.0093 | 2.0093 | 0.0 | 68.66 Neigh | 0.49156 | 0.49156 | 0.49156 | 0.0 | 16.80 Comm | 0.13193 | 0.13193 | 0.13193 | 0.0 | 4.51 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.03 Other | | 0.2926 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 444592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444592 -827.77449 -827.77449 -1663.9056 -34.601635 -66.934095 -4890.1812 -827.77449 0 444600 -827.79657 -827.79657 -319.77001 -235.57647 141.48226 -865.21583 -827.79657 0 444700 -827.80638 -827.80638 40.76322 176.92494 -91.970362 37.335081 -827.80638 0 444800 -827.80692 -827.80692 4.0931094 2.4531181 7.3449678 2.4812422 -827.80692 0 444900 -827.80693 -827.80693 -1.2075547 -1.0926198 -0.79017074 -1.7398737 -827.80693 0 445000 -827.80693 -827.80693 1.0731148 1.1815271 0.054207833 1.9836094 -827.80693 0 445100 -827.80693 -827.80693 -0.47604827 -0.41548175 -0.59550953 -0.41715353 -827.80693 0 445200 -827.80693 -827.80693 -0.54916822 -0.28647921 0.11572455 -1.47675 -827.80693 0 445300 -827.80693 -827.80693 0.0011223226 -0.061935373 0.10174689 -0.036444552 -827.80693 0 445400 -827.80693 -827.80693 -0.0019562972 -0.0012234411 -0.0017983398 -0.0028471106 -827.80693 0 445500 -827.80693 -827.80693 -3.3114413e-05 -9.9199258e-06 -5.4203715e-05 -3.5219599e-05 -827.80693 0 445587 -827.80693 -827.80693 -6.7569963e-08 -8.5705373e-08 -4.3302042e-08 -7.3702474e-08 -827.80693 0 Loop time of 5.48305 on 1 procs for 995 steps with 116 atoms 36.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.77448746 -827.806928374 -827.806928374 Force two-norm initial, final = 5.97505 1.88761e-10 Force max component initial, final = 5.74232 1.00593e-10 Final line search alpha, max atom move = 1 1.00593e-10 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1169 | 4.1169 | 4.1169 | 0.0 | 75.08 Neigh | 0.58804 | 0.58804 | 0.58804 | 0.0 | 10.72 Comm | 0.16778 | 0.16778 | 0.16778 | 0.0 | 3.06 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0013435 | 0.0013435 | 0.0013435 | 0.0 | 0.02 Other | | 0.6087 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 158 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445587 -828.06431 -828.06431 -1081.651 -215.71436 105.91584 -3135.1544 -828.06431 0 445600 -828.07501 -828.07501 -617.29865 -938.48157 -1004.3027 90.888295 -828.07501 0 445700 -828.07744 -828.07744 -8.5540937 51.221332 6.4401079 -83.323721 -828.07744 0 445800 -828.07754 -828.07754 -10.22543 -13.891186 5.3408301 -22.125935 -828.07754 0 445900 -828.07755 -828.07755 4.5150792 -0.095602106 7.7109156 5.9299242 -828.07755 0 446000 -828.07755 -828.07755 7.1621986 7.4757763 11.734219 2.2766001 -828.07755 0 446100 -828.07755 -828.07755 -0.093590306 -2.6180475 4.3968372 -2.0595606 -828.07755 0 446200 -828.07755 -828.07755 0.010438636 0.0059344978 -0.039825821 0.065207232 -828.07755 0 446300 -828.07755 -828.07755 -0.0083773916 0.0034468817 -0.024280465 -0.0042985914 -828.07755 0 446400 -828.07755 -828.07755 -2.1261803e-06 -7.3010995e-06 -1.4214081e-06 2.3439669e-06 -828.07755 0 446468 -828.07755 -828.07755 -1.3688665e-07 -1.8461379e-07 -1.4463589e-07 -8.1410269e-08 -828.07755 0 Loop time of 3.76895 on 1 procs for 881 steps with 116 atoms 44.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.064306224 -828.077549502 -828.077549502 Force two-norm initial, final = 3.8447 4.37944e-10 Force max component initial, final = 3.68015 2.16646e-10 Final line search alpha, max atom move = 1 2.16646e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6411 | 2.6411 | 2.6411 | 0.0 | 70.08 Neigh | 0.72808 | 0.72808 | 0.72808 | 0.0 | 19.32 Comm | 0.13849 | 0.13849 | 0.13849 | 0.0 | 3.67 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.03 Other | | 0.26 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 234 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446468 -828.14062 -828.14062 -277.52299 -436.44038 350.08882 -746.21741 -828.14062 0 446500 -828.14129 -828.14129 22.964435 55.262438 6.7192438 6.9116222 -828.14129 0 446600 -828.14136 -828.14136 -12.069052 0.2653033 2.2252752 -38.697736 -828.14136 0 446700 -828.14136 -828.14136 -0.49042377 -0.58091658 -0.35768672 -0.532668 -828.14136 0 446800 -828.14136 -828.14136 -0.052216427 -0.058803679 -0.19049674 0.092651141 -828.14136 0 446900 -828.14136 -828.14136 8.2143326e-06 0.00056840441 -0.00056820185 2.4440431e-05 -828.14136 0 447000 -828.14136 -828.14136 -2.955835e-06 -2.9261902e-06 -2.6320781e-06 -3.3092367e-06 -828.14136 0 447100 -828.14136 -828.14136 -7.051381e-10 -3.3959559e-09 -8.222278e-09 9.5028196e-09 -828.14136 0 447103 -828.14136 -828.14136 -1.3434131e-08 -7.2559324e-08 3.1850174e-10 3.1938431e-08 -828.14136 0 Loop time of 2.86536 on 1 procs for 635 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.140623337 -828.141364297 -828.141364297 Force two-norm initial, final = 1.12467 9.41326e-11 Force max component initial, final = 0.875739 8.51523e-11 Final line search alpha, max atom move = 1 8.51523e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2 | 2.2 | 2.2 | 0.0 | 76.78 Neigh | 0.31762 | 0.31762 | 0.31762 | 0.0 | 11.08 Comm | 0.1284 | 0.1284 | 0.1284 | 0.0 | 4.48 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.03 Other | | 0.2184 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447103 -827.9913 -827.9913 584.10645 -665.71032 611.12206 1806.9076 -827.9913 0 447200 -827.99548 -827.99548 -22.85499 -24.97414 -23.206226 -20.384603 -827.99548 0 447300 -827.9955 -827.9955 2.2702745 -1.4347025 5.0670134 3.1785127 -827.9955 0 447400 -827.99551 -827.99551 -2.4260803 -6.3706964 -2.2390996 1.3315552 -827.99551 0 447500 -827.99551 -827.99551 -0.047342315 -0.76082061 -0.31881239 0.93760605 -827.99551 0 447600 -827.99551 -827.99551 -0.0033487681 -0.075526328 -0.053916169 0.11939619 -827.99551 0 447700 -827.99551 -827.99551 0.00058913551 0.0075776442 -0.0052416958 -0.00056854183 -827.99551 0 447800 -827.99551 -827.99551 -0.00030446398 -0.003745417 -0.0078296322 0.010661657 -827.99551 0 447897 -827.99551 -827.99551 2.4657424e-07 2.827326e-07 3.5782252e-07 9.9167615e-08 -827.99551 0 Loop time of 2.84714 on 1 procs for 794 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.991301853 -827.995507289 -827.995507289 Force two-norm initial, final = 2.45409 2.04438e-09 Force max component initial, final = 2.12042 4.72411e-10 Final line search alpha, max atom move = 1 4.72411e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1125 | 2.1125 | 2.1125 | 0.0 | 74.20 Neigh | 0.26746 | 0.26746 | 0.26746 | 0.0 | 9.39 Comm | 0.092095 | 0.092095 | 0.092095 | 0.0 | 3.23 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.03 Other | | 0.374 | | | 13.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 104 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 : 447897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447897 -827.67055 -827.67055 1343.2416 -708.35509 756.75697 3981.3228 -827.67055 0 447900 -827.67289 -827.67289 1462.8052 803.30806 114.85685 3470.2508 -827.67289 0 448000 -827.68919 -827.68919 10.884879 10.6511 3.9415225 18.062013 -827.68919 0 448100 -827.68927 -827.68927 -1.468845 -1.1991144 -32.668419 29.460998 -827.68927 0 448200 -827.68927 -827.68927 0.63239385 0.70715734 0.69517264 0.49485157 -827.68927 0 448300 -827.68927 -827.68927 -0.091546002 -0.095988941 -0.26215646 0.083507394 -827.68927 0 448400 -827.68927 -827.68927 0.014094814 0.098012666 -0.11952108 0.063792854 -827.68927 0 448500 -827.68927 -827.68927 -0.0055164543 -0.083405036 0.015945411 0.050910262 -827.68927 0 448596 -827.68927 -827.68927 -0.014765805 -0.0011243637 0.0096015153 -0.052774566 -827.68927 0 Loop time of 2.93535 on 1 procs for 699 steps with 116 atoms 43.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.670554506 -827.689273497 -827.689273497 Force two-norm initial, final = 5.01923 7.43992e-05 Force max component initial, final = 4.67264 6.19343e-05 Final line search alpha, max atom move = 1 6.19343e-05 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0501 | 2.0501 | 2.0501 | 0.0 | 69.84 Neigh | 0.44645 | 0.44645 | 0.44645 | 0.0 | 15.21 Comm | 0.11655 | 0.11655 | 0.11655 | 0.0 | 3.97 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.03 Other | | 0.3213 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 185 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448596 -827.26269 -827.26269 1784.0488 -787.00561 826.68295 5312.4691 -827.26269 0 448600 -827.27214 -827.27214 -4669.2379 -6969.558 -7424.614 386.45839 -827.27214 0 448700 -827.2943 -827.2943 -38.061224 -86.4749 61.111399 -88.82017 -827.2943 0 448800 -827.29443 -827.29443 15.28063 24.317378 44.431916 -22.907403 -827.29443 0 448900 -827.29444 -827.29444 -1.1377989 -1.1740971 -0.16943722 -2.0698624 -827.29444 0 449000 -827.29444 -827.29444 -0.065772505 -0.11676628 -0.1281862 0.04763496 -827.29444 0 449100 -827.29444 -827.29444 -0.0051987379 -0.0088572863 -0.0012929885 -0.0054459388 -827.29444 0 449200 -827.29444 -827.29444 -0.01130106 -0.014952571 -0.010265076 -0.0086855338 -827.29444 0 449257 -827.29444 -827.29444 0.00041875252 0.00055959616 0.00036737087 0.00032929052 -827.29444 0 Loop time of 2.6226 on 1 procs for 661 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.262688591 -827.294438224 -827.294438224 Force two-norm initial, final = 6.62956 9.0583e-07 Force max component initial, final = 6.23652 6.57259e-07 Final line search alpha, max atom move = 1 6.57259e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8587 | 1.8587 | 1.8587 | 0.0 | 70.87 Neigh | 0.41652 | 0.41652 | 0.41652 | 0.0 | 15.88 Comm | 0.15266 | 0.15266 | 0.15266 | 0.0 | 5.82 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.03 Other | | 0.1938 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 177 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449257 -826.99733 -826.99733 1289.9777 281.21601 -133.78348 3722.5007 -826.99733 0 449300 -827.01223 -827.01223 76.937382 151.35386 43.037352 36.420937 -827.01223 0 449400 -827.0131 -827.0131 -1.9981492 20.232245 -1.2894163 -24.937276 -827.0131 0 449500 -827.01312 -827.01312 -0.07987397 -1.0288144 2.1874738 -1.3982813 -827.01312 0 449600 -827.01313 -827.01313 0.45901833 1.1667026 1.0007161 -0.79036377 -827.01313 0 449700 -827.01313 -827.01313 0.10909184 -0.01907459 0.39468231 -0.04833221 -827.01313 0 449800 -827.01313 -827.01313 0.053961121 -0.14501533 0.021368346 0.28553034 -827.01313 0 449900 -827.01313 -827.01313 0.11590053 0.035072312 0.11238969 0.2002396 -827.01313 0 450000 -827.01313 -827.01313 -0.024404724 -0.033500248 -0.043633301 0.0039193785 -827.01313 0 450100 -827.01313 -827.01313 0.00018992326 0.00091257625 0.00075050678 -0.0010933133 -827.01313 0 450200 -827.01313 -827.01313 0.00037635382 -0.0002481127 5.8010985e-05 0.0013191632 -827.01313 0 450300 -827.01313 -827.01313 -4.2636069e-06 -4.7978818e-06 -3.7850781e-06 -4.2078607e-06 -827.01313 0 450400 -827.01313 -827.01313 -3.1703188e-08 8.1746348e-08 -5.8946987e-08 -1.1790893e-07 -827.01313 0 450422 -827.01313 -827.01313 -6.1126272e-08 -9.0901883e-08 -8.4227496e-08 -8.2494392e-09 -827.01313 0 Loop time of 4.75849 on 1 procs for 1165 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.997328321 -827.013126284 -827.013126284 Force two-norm initial, final = 4.56343 1.72326e-10 Force max component initial, final = 4.37148 1.06777e-10 Final line search alpha, max atom move = 1 1.06777e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4993 | 3.4993 | 3.4993 | 0.0 | 73.54 Neigh | 0.56409 | 0.56409 | 0.56409 | 0.0 | 11.85 Comm | 0.24466 | 0.24466 | 0.24466 | 0.0 | 5.14 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0013783 | 0.0013783 | 0.0013783 | 0.0 | 0.03 Other | | 0.4487 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450422 -826.53511 -826.53511 2011.4334 -734.50224 699.02193 6069.7806 -826.53511 0 450500 -826.57422 -826.57422 88.765133 182.39825 298.27586 -214.37871 -826.57422 0 450600 -826.57525 -826.57525 1.6969863 -12.3598 1.3571337 16.093626 -826.57525 0 450700 -826.57525 -826.57525 9.2551402 2.8373669 12.805504 12.12255 -826.57525 0 450800 -826.57526 -826.57526 -1.1804335 -1.2041974 -1.1197796 -1.2173236 -826.57526 0 450900 -826.57526 -826.57526 -0.053944338 -0.093339095 0.057319382 -0.1258133 -826.57526 0 451000 -826.57526 -826.57526 -0.0010409309 -0.0020314725 0.0054847308 -0.006576051 -826.57526 0 451100 -826.57526 -826.57526 0.00085580204 -0.00044712355 0.0061393121 -0.0031247824 -826.57526 0 451200 -826.57526 -826.57526 9.2253767e-07 1.4032437e-05 4.5756171e-06 -1.5840441e-05 -826.57526 0 451300 -826.57526 -826.57526 1.4196643e-07 1.3790369e-07 1.4240244e-07 1.4559316e-07 -826.57526 0 451321 -826.57526 -826.57526 1.5308727e-08 4.0057947e-08 1.7591501e-08 -1.1723266e-08 -826.57526 0 Loop time of 3.96214 on 1 procs for 899 steps with 116 atoms 39.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.535107833 -826.575255668 -826.575255668 Force two-norm initial, final = 7.51257 6.2295e-11 Force max component initial, final = 7.12981 4.70782e-11 Final line search alpha, max atom move = 1 4.70782e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9112 | 2.9112 | 2.9112 | 0.0 | 73.48 Neigh | 0.47628 | 0.47628 | 0.47628 | 0.0 | 12.02 Comm | 0.15307 | 0.15307 | 0.15307 | 0.0 | 3.86 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.03 Other | | 0.4203 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 203 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451321 -826.13164 -826.13164 1956.1685 -619.33725 634.06435 5853.7783 -826.13164 0 451400 -826.16689 -826.16689 -89.290513 -336.56496 5.3904622 63.302955 -826.16689 0 451500 -826.16764 -826.16764 -7.4773646 -12.381674 -6.6810385 -3.369381 -826.16764 0 451600 -826.16765 -826.16765 3.2937736 -4.2655678 7.5117778 6.6351107 -826.16765 0 451700 -826.16765 -826.16765 -3.4879875 0.71017112 -6.4784696 -4.6956641 -826.16765 0 451800 -826.16765 -826.16765 -0.30606734 0.37267881 -0.79590047 -0.49498035 -826.16765 0 451900 -826.16765 -826.16765 -0.10048705 -0.010266165 -0.033464054 -0.25773094 -826.16765 0 452000 -826.16765 -826.16765 -0.011948196 -0.082263989 0.012597702 0.033821699 -826.16765 0 452100 -826.16765 -826.16765 0.0050585942 -0.0096860442 0.017255309 0.0076065184 -826.16765 0 452200 -826.16765 -826.16765 5.3157158e-07 1.0915138e-06 4.8833317e-06 -4.3801308e-06 -826.16765 0 452300 -826.16765 -826.16765 -5.1103531e-07 -2.9461208e-07 -7.5659052e-07 -4.8190333e-07 -826.16765 0 452311 -826.16765 -826.16765 7.992307e-07 6.4223347e-07 1.0395881e-06 7.158705e-07 -826.16765 0 Loop time of 4.61694 on 1 procs for 990 steps with 116 atoms 36.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.13163554 -826.167652222 -826.167652222 Force two-norm initial, final = 7.21698 1.66844e-09 Force max component initial, final = 6.8788 1.22204e-09 Final line search alpha, max atom move = 1 1.22204e-09 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.495 | 3.495 | 3.495 | 0.0 | 75.70 Neigh | 0.50085 | 0.50085 | 0.50085 | 0.0 | 10.85 Comm | 0.13319 | 0.13319 | 0.13319 | 0.0 | 2.88 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Modify | 0.0012445 | 0.0012445 | 0.0012445 | 0.0 | 0.03 Other | | 0.4864 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 169 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452311 -825.78243 -825.78243 1683.1824 -594.62547 539.62878 5104.5439 -825.78243 0 452400 -825.81015 -825.81015 -12.868467 -18.401833 -12.764094 -7.4394739 -825.81015 0 452500 -825.81032 -825.81032 -34.086766 -5.1331766 -46.292065 -50.835056 -825.81032 0 452600 -825.81033 -825.81033 -0.17369489 0.025132652 -0.11375178 -0.43246556 -825.81033 0 452700 -825.81033 -825.81033 -0.41027691 -0.55319628 0.39293295 -1.0705674 -825.81033 0 452800 -825.81033 -825.81033 0.091610384 0.10114679 -0.067754817 0.24143918 -825.81033 0 452900 -825.81033 -825.81033 0.1278978 0.21954482 0.093387014 0.070761559 -825.81033 0 452953 -825.81033 -825.81033 0.008898472 0.046776733 0.0083637013 -0.028445018 -825.81033 0 Loop time of 2.95761 on 1 procs for 642 steps with 116 atoms 38.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.782429963 -825.810328678 -825.810328678 Force two-norm initial, final = 6.30189 0.000122155 Force max component initial, final = 6.00075 5.50124e-05 Final line search alpha, max atom move = 1 5.50124e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.376 | 2.376 | 2.376 | 0.0 | 80.34 Neigh | 0.29077 | 0.29077 | 0.29077 | 0.0 | 9.83 Comm | 0.089366 | 0.089366 | 0.089366 | 0.0 | 3.02 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.02 Other | | 0.2006 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59502 ave 59502 max 59502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59502 Ave neighs/atom = 512.948 Neighbor list builds = 139 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 : 452953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452953 -825.49411 -825.49411 1408.3634 -481.11003 436.78586 4269.4144 -825.49411 0 453000 -825.5128 -825.5128 21.642741 -297.43716 47.628938 314.73645 -825.5128 0 453100 -825.51367 -825.51367 -60.001853 -80.101684 -58.267931 -41.635944 -825.51367 0 453200 -825.51368 -825.51368 -2.0801235 -0.77511027 -1.3341659 -4.1310943 -825.51368 0 453300 -825.51369 -825.51369 1.3337114 1.5427617 1.5693372 0.88903525 -825.51369 0 453400 -825.51369 -825.51369 0.31021748 0.056200114 1.3166555 -0.44220314 -825.51369 0 453500 -825.51369 -825.51369 -0.02763425 -0.063518178 0.0095664079 -0.028950979 -825.51369 0 453600 -825.51369 -825.51369 0.0034824723 0.0044129265 0.00684501 -0.00081051949 -825.51369 0 453696 -825.51369 -825.51369 -0.0016360525 -0.0022522149 -0.0019206054 -0.00073533712 -825.51369 0 Loop time of 3.95329 on 1 procs for 743 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.494110744 -825.513686151 -825.513686151 Force two-norm initial, final = 5.26498 3.63721e-06 Force max component initial, final = 5.02076 2.64949e-06 Final line search alpha, max atom move = 1 2.64949e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9025 | 2.9025 | 2.9025 | 0.0 | 73.42 Neigh | 0.5645 | 0.5645 | 0.5645 | 0.0 | 14.28 Comm | 0.13828 | 0.13828 | 0.13828 | 0.0 | 3.50 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.02 Other | | 0.3468 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453696 -825.26947 -825.26947 1088.8337 -405.29181 334.63283 3337.1601 -825.26947 0 453700 -825.27266 -825.27266 -2639.6842 -4112.0533 -4249.9293 442.93008 -825.27266 0 453800 -825.28138 -825.28138 -43.496621 -11.15108 -6.2877362 -113.05105 -825.28138 0 453900 -825.28155 -825.28155 0.57272146 0.8968603 0.49646954 0.32483455 -825.28155 0 454000 -825.28155 -825.28155 -2.7160416 -5.5040564 -4.1614626 1.5173941 -825.28155 0 454100 -825.28155 -825.28155 -0.45259164 -0.12899113 -0.63666351 -0.59212028 -825.28155 0 454200 -825.28155 -825.28155 0.0090226835 0.0080773774 0.010248971 0.0087417019 -825.28155 0 454300 -825.28155 -825.28155 0.00081889944 0.00081831622 0.00070132274 0.00093705936 -825.28155 0 454400 -825.28155 -825.28155 -2.4706913e-06 6.7016506e-05 -4.3253337e-06 -7.0103246e-05 -825.28155 0 454409 -825.28155 -825.28155 -1.2263932e-05 8.2341416e-05 -8.6766578e-05 -3.2366635e-05 -825.28155 0 Loop time of 3.34487 on 1 procs for 713 steps with 116 atoms 39.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.269465041 -825.281552322 -825.281552322 Force two-norm initial, final = 4.11774 1.46947e-07 Force max component initial, final = 3.92564 1.02089e-07 Final line search alpha, max atom move = 1 1.02089e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4525 | 2.4525 | 2.4525 | 0.0 | 73.32 Neigh | 0.4964 | 0.4964 | 0.4964 | 0.0 | 14.84 Comm | 0.05174 | 0.05174 | 0.05174 | 0.0 | 1.55 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.03 Other | | 0.3431 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454409 -825.10883 -825.10883 798.56148 -313.74111 250.7588 2458.6668 -825.10883 0 454500 -825.11506 -825.11506 -5.3109111 -3.0066048 -40.743542 27.817413 -825.11506 0 454600 -825.11519 -825.11519 -1.1699203 -4.4025351 -0.66390691 1.5566812 -825.11519 0 454700 -825.11519 -825.11519 3.0207716 6.4567484 -1.259753 3.8653194 -825.11519 0 454800 -825.11519 -825.11519 -0.14060821 -0.057360398 -0.15342021 -0.21104403 -825.11519 0 454900 -825.11519 -825.11519 -0.076156714 -0.094661214 -0.17313444 0.039325515 -825.11519 0 455000 -825.11519 -825.11519 -0.25568945 0.043753401 -0.65327269 -0.15754904 -825.11519 0 455100 -825.11519 -825.11519 -0.051816002 0.044183767 -0.077657451 -0.12197432 -825.11519 0 455200 -825.11519 -825.11519 -0.00016248746 -0.0001288512 -0.00015228057 -0.00020633061 -825.11519 0 455300 -825.11519 -825.11519 -4.2791328e-06 9.8374537e-07 -1.1433645e-05 -2.3874985e-06 -825.11519 0 455360 -825.11519 -825.11519 6.5187998e-08 -1.009786e-07 8.5357369e-08 2.1118522e-07 -825.11519 0 Loop time of 4.79059 on 1 procs for 951 steps with 116 atoms 38.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.108830195 -825.115187202 -825.115187202 Force two-norm initial, final = 3.03005 3.31426e-10 Force max component initial, final = 2.89293 2.48484e-10 Final line search alpha, max atom move = 1 2.48484e-10 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7879 | 3.7879 | 3.7879 | 0.0 | 79.07 Neigh | 0.32557 | 0.32557 | 0.32557 | 0.0 | 6.80 Comm | 0.089454 | 0.089454 | 0.089454 | 0.0 | 1.87 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0017943 | 0.0017943 | 0.0017943 | 0.0 | 0.04 Other | | 0.5856 | | | 12.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 110 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455360 -825.01261 -825.01261 476.02505 -152.62978 141.14169 1439.5632 -825.01261 0 455400 -825.01479 -825.01479 -0.11743213 0.10867896 13.150721 -13.611696 -825.01479 0 455500 -825.01491 -825.01491 -1.0638946 -1.7725467 -1.9426942 0.52355705 -825.01491 0 455600 -825.01491 -825.01491 1.7415562 -1.577558 2.4038779 4.3983488 -825.01491 0 455700 -825.01491 -825.01491 -0.014998109 -0.22526615 0.0040672254 0.1762046 -825.01491 0 455800 -825.01491 -825.01491 0.0058506417 0.0041922654 0.0079042995 0.0054553603 -825.01491 0 455900 -825.01491 -825.01491 5.9387516e-06 2.3534118e-05 2.8788738e-05 -3.4506602e-05 -825.01491 0 456000 -825.01491 -825.01491 5.8873698e-06 7.8810728e-06 3.3972887e-06 6.3837478e-06 -825.01491 0 456100 -825.01491 -825.01491 1.0151197e-07 -1.3785839e-08 5.2787349e-08 2.655344e-07 -825.01491 0 456160 -825.01491 -825.01491 2.7029621e-08 9.2658708e-08 -3.1640117e-08 2.0070271e-08 -825.01491 0 Loop time of 3.98424 on 1 procs for 800 steps with 116 atoms 36.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.012608853 -825.014911291 -825.014911291 Force two-norm initial, final = 1.7722 1.33952e-10 Force max component initial, final = 1.69413 1.09057e-10 Final line search alpha, max atom move = 1 1.09057e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0743 | 3.0743 | 3.0743 | 0.0 | 77.16 Neigh | 0.35617 | 0.35617 | 0.35617 | 0.0 | 8.94 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 3.31 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.03 Other | | 0.4208 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456160 -824.97969 -824.97969 166.79724 -64.134465 60.867159 503.65902 -824.97969 0 456200 -824.97995 -824.97995 28.170076 9.9321903 37.715306 36.862732 -824.97995 0 456300 -824.97997 -824.97997 -0.38188966 -3.5784304 0.089067136 2.3436943 -824.97997 0 456400 -824.97997 -824.97997 0.86269586 1.4083334 1.591592 -0.41183781 -824.97997 0 456500 -824.97997 -824.97997 -0.00085513684 -0.016123924 0.021433956 -0.0078754429 -824.97997 0 456600 -824.97997 -824.97997 6.2328354e-05 6.0122599e-05 5.5606371e-05 7.1256091e-05 -824.97997 0 456700 -824.97997 -824.97997 -4.1050666e-07 -4.7029391e-07 -3.3115426e-07 -4.3007182e-07 -824.97997 0 456800 -824.97997 -824.97997 1.0363587e-07 -9.3329346e-09 -6.8802387e-08 3.8904293e-07 -824.97997 0 456835 -824.97997 -824.97997 1.0150459e-08 8.424505e-09 1.6626266e-08 5.4006052e-09 -824.97997 0 Loop time of 2.13609 on 1 procs for 675 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.979689676 -824.979974345 -824.979974345 Force two-norm initial, final = 0.622598 3.94315e-11 Force max component initial, final = 0.592789 1.95692e-11 Final line search alpha, max atom move = 1 1.95692e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8009 | 1.8009 | 1.8009 | 0.0 | 84.31 Neigh | 0.064269 | 0.064269 | 0.064269 | 0.0 | 3.01 Comm | 0.057477 | 0.057477 | 0.057477 | 0.0 | 2.69 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.04 Other | | 0.2125 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 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 : 456835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456835 -825.01007 -825.01007 -146.34547 45.947401 -45.268876 -439.71493 -825.01007 0 456900 -825.01028 -825.01028 -6.6446909 -0.54412392 -18.355512 -1.0344362 -825.01028 0 457000 -825.01028 -825.01028 -1.0076493 -1.9297533 -0.5710423 -0.52215215 -825.01028 0 457100 -825.01028 -825.01028 0.06848535 0.23857927 -0.18765854 0.15453532 -825.01028 0 457200 -825.01028 -825.01028 -0.00013879418 -0.0015449902 0.0014774299 -0.00034882228 -825.01028 0 457300 -825.01028 -825.01028 -4.2876097e-07 1.1771911e-05 -8.8301895e-06 -4.2280048e-06 -825.01028 0 457384 -825.01028 -825.01028 -7.8478069e-09 -2.484183e-08 -2.6024029e-08 2.7322439e-08 -825.01028 0 Loop time of 2.27296 on 1 procs for 549 steps with 116 atoms 41.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.010074665 -825.010280848 -825.010280848 Force two-norm initial, final = 0.539616 8.17404e-11 Force max component initial, final = 0.517549 3.21588e-11 Final line search alpha, max atom move = 1 3.21588e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7179 | 1.7179 | 1.7179 | 0.0 | 75.58 Neigh | 0.14377 | 0.14377 | 0.14377 | 0.0 | 6.33 Comm | 0.10482 | 0.10482 | 0.10482 | 0.0 | 4.61 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.03 Other | | 0.3057 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 457384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457384 -825.10403 -825.10403 -429.0501 178.01745 -144.34282 -1320.8249 -825.10403 0 457400 -825.10575 -825.10575 -67.624092 -77.171604 -65.306593 -60.394081 -825.10575 0 457500 -825.10602 -825.10602 -11.455371 0.14645124 -31.876337 -2.6362276 -825.10602 0 457600 -825.10603 -825.10603 -1.451861 -1.5788597 -0.73058119 -2.0461422 -825.10603 0 457700 -825.10603 -825.10603 0.078926359 0.37073958 -0.14883099 0.014870483 -825.10603 0 457800 -825.10604 -825.10604 -0.16689356 -0.25006664 -0.11124778 -0.13936625 -825.10604 0 457900 -825.10604 -825.10604 0.0006736688 0.00097794622 0.00085547486 0.00018758532 -825.10604 0 458000 -825.10604 -825.10604 4.2163036e-07 -6.8533622e-06 -4.6582755e-06 1.2776529e-05 -825.10604 0 458096 -825.10604 -825.10604 -1.1679618e-07 5.6901767e-07 -1.5919142e-07 -7.6021478e-07 -825.10604 0 Loop time of 3.37708 on 1 procs for 712 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.104028062 -825.106035006 -825.106035006 Force two-norm initial, final = 1.63153 1.22832e-09 Force max component initial, final = 1.55457 8.94753e-10 Final line search alpha, max atom move = 1 8.94753e-10 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3762 | 2.3762 | 2.3762 | 0.0 | 70.36 Neigh | 0.52114 | 0.52114 | 0.52114 | 0.0 | 15.43 Comm | 0.1439 | 0.1439 | 0.1439 | 0.0 | 4.26 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.02 Other | | 0.3348 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 Neighbor list builds = 144 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458096 -825.26179 -825.26179 -697.38856 276.64611 -209.66574 -2159.146 -825.26179 0 458100 -825.26475 -825.26475 497.11572 955.90084 1879.4915 -1344.0452 -825.26475 0 458200 -825.26736 -825.26736 -29.124167 -67.959964 -17.596156 -1.8163802 -825.26736 0 458300 -825.26742 -825.26742 1.7800971 2.8020655 -5.150754 7.6889798 -825.26742 0 458400 -825.26742 -825.26742 -0.44817102 -0.68191142 0.33369148 -0.99629313 -825.26742 0 458500 -825.26742 -825.26742 0.18166903 0.11864545 0.21227735 0.21408428 -825.26742 0 458600 -825.26742 -825.26742 0.019035884 -0.031674017 -0.13943758 0.22821924 -825.26742 0 458657 -825.26742 -825.26742 0.19472993 0.28784923 0.070103612 0.22623696 -825.26742 0 Loop time of 2.0666 on 1 procs for 561 steps with 116 atoms 46.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.261785002 -825.267422786 -825.267422786 Force two-norm initial, final = 2.66441 0.000468192 Force max component initial, final = 2.54099 0.000338688 Final line search alpha, max atom move = 1 0.000338688 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5317 | 1.5317 | 1.5317 | 0.0 | 74.12 Neigh | 0.24125 | 0.24125 | 0.24125 | 0.0 | 11.67 Comm | 0.081813 | 0.081813 | 0.081813 | 0.0 | 3.96 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.03 Other | | 0.2111 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59544 ave 59544 max 59544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59544 Ave neighs/atom = 513.31 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458657 -825.48369 -825.48369 -972.4713 354.81207 -293.12266 -2979.1033 -825.48369 0 458700 -825.49396 -825.49396 -61.916855 -4.1853641 -87.042848 -94.522353 -825.49396 0 458800 -825.49449 -825.49449 -21.368806 -31.217863 -31.347937 -1.5406173 -825.49449 0 458900 -825.49452 -825.49452 -1.0575074 -0.72182643 -1.14939 -1.3013058 -825.49452 0 459000 -825.49452 -825.49452 0.13646355 -0.39166421 0.21726225 0.5837926 -825.49452 0 459100 -825.49452 -825.49452 0.14604158 0.16787491 0.071512859 0.19873698 -825.49452 0 459200 -825.49452 -825.49452 0.00034475245 0.00036396458 4.6692377e-05 0.0006236004 -825.49452 0 459266 -825.49452 -825.49452 6.604354e-06 2.4735476e-05 6.9982658e-08 -4.9923963e-06 -825.49452 0 Loop time of 2.33368 on 1 procs for 609 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.483689487 -825.494522937 -825.494522937 Force two-norm initial, final = 3.67344 6.13466e-08 Force max component initial, final = 3.50534 2.9097e-08 Final line search alpha, max atom move = 1 2.9097e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6144 | 1.6144 | 1.6144 | 0.0 | 69.18 Neigh | 0.37473 | 0.37473 | 0.37473 | 0.0 | 16.06 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 4.58 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.03 Other | | 0.2368 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459266 -825.76903 -825.76903 -1237.7739 411.92719 -378.75113 -3746.4979 -825.76903 0 459300 -825.78495 -825.78495 -6.0696718 113.88695 -225.20774 93.111774 -825.78495 0 459400 -825.78649 -825.78649 13.226044 15.748481 13.976094 9.9535557 -825.78649 0 459500 -825.78651 -825.78651 -0.38758441 0.084972834 0.22613906 -1.4738651 -825.78651 0 459600 -825.78651 -825.78651 0.48827242 2.3186728 7.2432209 -8.0970764 -825.78651 0 459700 -825.78651 -825.78651 -0.12893263 0.14870013 -0.13312396 -0.40237406 -825.78651 0 459800 -825.78651 -825.78651 -0.058324726 -0.020281886 -0.12480892 -0.029883376 -825.78651 0 459900 -825.78651 -825.78651 0.013872019 -0.08036425 0.10675566 0.015224649 -825.78651 0 460000 -825.78651 -825.78651 -0.01510762 -0.0086094399 0.010683163 -0.047396582 -825.78651 0 460100 -825.78651 -825.78651 -1.5868979e-05 0.000203006 0.00011579825 -0.00036641119 -825.78651 0 460200 -825.78651 -825.78651 1.3436005e-07 4.5237008e-06 1.9084344e-06 -6.0290551e-06 -825.78651 0 460300 -825.78651 -825.78651 1.8773147e-07 1.8716936e-06 6.5988113e-07 -1.9683803e-06 -825.78651 0 460305 -825.78651 -825.78651 4.8929739e-07 1.1657967e-06 5.0191608e-07 -1.9982063e-07 -825.78651 0 Loop time of 4.41605 on 1 procs for 1039 steps with 116 atoms 38.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.769029462 -825.786508195 -825.786508195 Force two-norm initial, final = 4.61685 1.89378e-09 Force max component initial, final = 4.40725 1.37093e-09 Final line search alpha, max atom move = 1 1.37093e-09 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5109 | 3.5109 | 3.5109 | 0.0 | 79.50 Neigh | 0.30165 | 0.30165 | 0.30165 | 0.0 | 6.83 Comm | 0.17789 | 0.17789 | 0.17789 | 0.0 | 4.03 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.02 Other | | 0.4242 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 158 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 : 460305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460305 -826.1148 -826.1148 -1436.6959 508.15563 -435.0753 -4383.1679 -826.1148 0 460400 -826.1392 -826.1392 16.310748 -184.7699 64.935165 168.76698 -826.1392 0 460500 -826.13948 -826.13948 -2.6513271 22.676094 -13.23462 -17.395456 -826.13948 0 460600 -826.13949 -826.13949 -2.1031769 6.5619301 -10.531524 -2.3399373 -826.13949 0 460700 -826.13949 -826.13949 -0.63439166 -0.6584419 -0.65065822 -0.59407485 -826.13949 0 460800 -826.13949 -826.13949 -0.067959293 -0.081496714 -0.048117555 -0.07426361 -826.13949 0 460900 -826.13949 -826.13949 0.0053675423 0.0073233191 0.010611594 -0.0018322866 -826.13949 0 461000 -826.13949 -826.13949 -0.00019462513 -0.0020672767 0.00042215362 0.0010612477 -826.13949 0 461100 -826.13949 -826.13949 -2.3762209e-06 -3.7781313e-06 -5.1503907e-06 1.7998594e-06 -826.13949 0 461154 -826.13949 -826.13949 -1.0152549e-08 -5.9127376e-08 -2.730762e-09 3.1400491e-08 -826.13949 0 Loop time of 3.60532 on 1 procs for 849 steps with 116 atoms 39.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.114796828 -826.139486055 -826.139486055 Force two-norm initial, final = 5.40764 8.27561e-11 Force max component initial, final = 5.15467 6.95059e-11 Final line search alpha, max atom move = 1 6.95059e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6803 | 2.6803 | 2.6803 | 0.0 | 74.34 Neigh | 0.37096 | 0.37096 | 0.37096 | 0.0 | 10.29 Comm | 0.13531 | 0.13531 | 0.13531 | 0.0 | 3.75 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.03 Other | | 0.4176 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 172 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 : 461154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461154 -826.5123 -826.5123 -1611.543 560.39511 -493.73607 -4901.2882 -826.5123 0 461200 -826.54179 -826.54179 -407.46769 -16.840651 -291.64086 -913.92156 -826.54179 0 461300 -826.54386 -826.54386 10.579044 4.4157074 16.964704 10.356722 -826.54386 0 461400 -826.54387 -826.54387 -6.5300317 -18.265326 -15.928691 14.603922 -826.54387 0 461500 -826.54387 -826.54387 4.7431816 -2.3763754 6.2699411 10.335979 -826.54387 0 461600 -826.54388 -826.54388 -0.073405879 0.29769934 -0.53044357 0.012526586 -826.54388 0 461700 -826.54388 -826.54388 -0.26397131 -0.29765057 -0.39997758 -0.094285789 -826.54388 0 461800 -826.54388 -826.54388 0.010643219 -0.14033502 0.0069190735 0.1653456 -826.54388 0 461900 -826.54388 -826.54388 -0.026660665 -0.032173359 -0.0082986633 -0.039509972 -826.54388 0 462000 -826.54388 -826.54388 -0.019913915 -0.015877772 -0.027928161 -0.015935812 -826.54388 0 462100 -826.54388 -826.54388 -3.1098448e-05 -1.6756789e-05 3.6078805e-05 -0.00011261736 -826.54388 0 462200 -826.54388 -826.54388 -1.9032906e-05 0.00011296263 -4.7236766e-05 -0.00012282459 -826.54388 0 462300 -826.54388 -826.54388 -6.259222e-08 -2.808488e-08 -1.0740098e-07 -5.2290802e-08 -826.54388 0 462363 -826.54388 -826.54388 1.1656422e-07 9.6492206e-08 1.1830303e-07 1.3489742e-07 -826.54388 0 Loop time of 5.08129 on 1 procs for 1209 steps with 116 atoms 41.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.512296669 -826.543875039 -826.543875039 Force two-norm initial, final = 6.04817 2.4156e-10 Force max component initial, final = 5.76198 1.58593e-10 Final line search alpha, max atom move = 1 1.58593e-10 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.762 | 3.762 | 3.762 | 0.0 | 74.04 Neigh | 0.54884 | 0.54884 | 0.54884 | 0.0 | 10.80 Comm | 0.18412 | 0.18412 | 0.18412 | 0.0 | 3.62 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.01 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.03 Other | | 0.5847 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 244 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462363 -826.94447 -826.94447 -1752.8928 555.96855 -593.61946 -5221.0275 -826.94447 0 462400 -826.97781 -826.97781 -447.51533 -472.11634 -258.45572 -611.97392 -826.97781 0 462500 -826.98044 -826.98044 47.44831 25.329273 107.57002 9.4456343 -826.98044 0 462600 -826.98049 -826.98049 -2.4184744 -3.6181773 -2.5208114 -1.1164346 -826.98049 0 462700 -826.98049 -826.98049 1.2044404 0.80594637 0.99216421 1.8152106 -826.98049 0 462800 -826.9805 -826.9805 0.046791028 -0.11290524 0.35813168 -0.10485336 -826.9805 0 462900 -826.9805 -826.9805 -0.022238667 0.02405792 0.071405011 -0.16217893 -826.9805 0 462949 -826.9805 -826.9805 0.024146305 0.046803272 0.032793226 -0.0071575828 -826.9805 0 Loop time of 2.34308 on 1 procs for 586 steps with 116 atoms 45.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.944474581 -826.980495364 -826.980495364 Force two-norm initial, final = 6.44449 0.00011192 Force max component initial, final = 6.1355 5.49722e-05 Final line search alpha, max atom move = 1 5.49722e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6104 | 1.6104 | 1.6104 | 0.0 | 68.73 Neigh | 0.43382 | 0.43382 | 0.43382 | 0.0 | 18.52 Comm | 0.10639 | 0.10639 | 0.10639 | 0.0 | 4.54 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.03 Other | | 0.1916 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462949 -827.37871 -827.37871 -1704.8021 564.63041 -607.26083 -5071.7758 -827.37871 0 463000 -827.41202 -827.41202 46.215644 -9.289162 -8.0043223 155.94042 -827.41202 0 463100 -827.41328 -827.41328 -51.863581 -88.778447 -14.651336 -52.160961 -827.41328 0 463200 -827.41342 -827.41342 -1.3073981 -1.2249997 -0.84864453 -1.8485502 -827.41342 0 463300 -827.41343 -827.41343 -0.17018532 -0.15432311 -0.26785746 -0.088375391 -827.41343 0 463400 -827.41343 -827.41343 0.01949177 0.035909815 0.01047473 0.012090766 -827.41343 0 463500 -827.41343 -827.41343 0.0076954001 0.0025421722 0.0048620881 0.01568194 -827.41343 0 463595 -827.41343 -827.41343 -7.4087398e-05 -5.2323836e-05 -0.00019144273 2.1504371e-05 -827.41343 0 Loop time of 2.45352 on 1 procs for 646 steps with 116 atoms 47.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.3787076 -827.413425884 -827.413425884 Force two-norm initial, final = 6.27185 4.88401e-07 Force max component initial, final = 5.9577 2.24815e-07 Final line search alpha, max atom move = 1 2.24815e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7456 | 1.7456 | 1.7456 | 0.0 | 71.15 Neigh | 0.47556 | 0.47556 | 0.47556 | 0.0 | 19.38 Comm | 0.058492 | 0.058492 | 0.058492 | 0.0 | 2.38 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.03 Other | | 0.173 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 181 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463595 -827.76122 -827.76122 -1505.8318 496.9082 -600.66426 -4413.7394 -827.76122 0 463600 -827.77868 -827.77868 -95.593565 850.34524 -320.14753 -816.97841 -827.77868 0 463700 -827.78676 -827.78676 32.507351 117.58599 -20.910154 0.84621975 -827.78676 0 463800 -827.78716 -827.78716 3.5281684 4.4960799 4.3675292 1.7208962 -827.78716 0 463900 -827.78716 -827.78716 5.3154394 5.5169874 11.948813 -1.5194821 -827.78716 0 463984 -827.78716 -827.78716 0.078819085 0.16488939 0.028074421 0.043493442 -827.78716 0 Loop time of 1.79 on 1 procs for 389 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.761221 -827.787163708 -827.787163708 Force two-norm initial, final = 5.46686 0.000272118 Force max component initial, final = 5.18273 0.000193525 Final line search alpha, max atom move = 1 0.000193525 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1044 | 1.1044 | 1.1044 | 0.0 | 61.70 Neigh | 0.52074 | 0.52074 | 0.52074 | 0.0 | 29.09 Comm | 0.031602 | 0.031602 | 0.031602 | 0.0 | 1.77 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.02 Other | | 0.1327 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463984 -828.01965 -828.01965 -960.32494 453.29589 -482.28718 -2851.9835 -828.01965 0 464000 -828.02922 -828.02922 -38.803649 23.469408 -59.670856 -80.209499 -828.02922 0 464100 -828.03069 -828.03069 5.4158884 8.1955801 -4.0774674 12.129553 -828.03069 0 464200 -828.0307 -828.0307 1.6119699 0.08371628 1.8082503 2.943943 -828.0307 0 464300 -828.0307 -828.0307 0.1369934 0.39493422 -0.39408845 0.41013442 -828.0307 0 464400 -828.0307 -828.0307 0.28925192 0.42002635 -0.60464027 1.0523697 -828.0307 0 464500 -828.0307 -828.0307 0.072475017 0.054319868 0.022947272 0.14015791 -828.0307 0 464584 -828.0307 -828.0307 0.29028432 0.37789689 0.3169755 0.17598056 -828.0307 0 Loop time of 2.29851 on 1 procs for 600 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.019649214 -828.030697757 -828.030697757 Force two-norm initial, final = 3.57483 0.000689054 Force max component initial, final = 3.34779 0.000443448 Final line search alpha, max atom move = 1 0.000443448 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5776 | 1.5776 | 1.5776 | 0.0 | 68.64 Neigh | 0.31922 | 0.31922 | 0.31922 | 0.0 | 13.89 Comm | 0.080992 | 0.080992 | 0.080992 | 0.0 | 3.52 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.03 Other | | 0.3199 | | | 13.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 119 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 : 464584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464584 -828.07997 -828.07997 -200.10806 310.06396 -290.69129 -619.69685 -828.07997 0 464600 -828.08042 -828.08042 -0.52277103 51.643624 -9.7793727 -43.432565 -828.08042 0 464700 -828.08048 -828.08048 -16.186105 -36.783677 -24.519286 12.744649 -828.08048 0 464800 -828.08048 -828.08048 0.1599203 1.0454307 0.42790883 -0.99357863 -828.08048 0 464900 -828.08048 -828.08048 0.30184556 1.394111 -0.29792158 -0.1906527 -828.08048 0 465000 -828.08048 -828.08048 -0.00055953512 0.00027295487 -0.0017836048 -0.0001679554 -828.08048 0 465100 -828.08048 -828.08048 -0.0024115389 -0.0031596994 -0.0022225261 -0.0018523914 -828.08048 0 465185 -828.08048 -828.08048 4.11219e-05 3.4943964e-05 2.9763498e-05 5.8658238e-05 -828.08048 0 Loop time of 2.56669 on 1 procs for 601 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.079965497 -828.080484855 -828.080484855 Force two-norm initial, final = 0.907525 9.2553e-08 Force max component initial, final = 0.727285 6.88431e-08 Final line search alpha, max atom move = 1 6.88431e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.985 | 1.985 | 1.985 | 0.0 | 77.34 Neigh | 0.24124 | 0.24124 | 0.24124 | 0.0 | 9.40 Comm | 0.080184 | 0.080184 | 0.080184 | 0.0 | 3.12 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.03 Other | | 0.2595 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 465185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465185 -827.91006 -827.91006 714.61062 140.89305 -49.000615 2051.9394 -827.91006 0 465200 -827.9144 -827.9144 508.85161 60.094912 487.81181 978.64811 -827.9144 0 465300 -827.91515 -827.91515 -56.059792 6.3082384 -94.907739 -79.579876 -827.91515 0 465400 -827.91521 -827.91521 7.4895424 14.883723 -0.29801584 7.8829199 -827.91521 0 465500 -827.91521 -827.91521 -0.20481328 -0.2093681 -0.22651668 -0.17855505 -827.91521 0 465600 -827.91521 -827.91521 -0.041066207 -0.10043813 -0.019718796 -0.003041693 -827.91521 0 465700 -827.91521 -827.91521 -0.00036341892 -0.0012756471 0.0017520465 -0.0015666561 -827.91521 0 465800 -827.91521 -827.91521 -0.00028964484 -0.0001403126 -0.00034848866 -0.00038013324 -827.91521 0 465900 -827.91521 -827.91521 -1.2665969e-06 -3.527189e-05 1.6793527e-05 1.4678572e-05 -827.91521 0 466000 -827.91521 -827.91521 3.2339143e-08 8.8860472e-08 8.4638645e-09 -3.0690887e-10 -827.91521 0 466047 -827.91521 -827.91521 -8.7342255e-09 -1.4009335e-08 -1.4559957e-08 2.3666152e-09 -827.91521 0 Loop time of 3.27629 on 1 procs for 862 steps with 116 atoms 47.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.910063462 -827.915213446 -827.915213446 Force two-norm initial, final = 2.5157 3.6877e-11 Force max component initial, final = 2.40809 1.70894e-11 Final line search alpha, max atom move = 1 1.70894e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.479 | 2.479 | 2.479 | 0.0 | 75.66 Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 10.62 Comm | 0.11701 | 0.11701 | 0.11701 | 0.0 | 3.57 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.03 Other | | 0.3312 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466047 -827.54729 -827.54729 1540.7807 -50.166205 194.13258 4478.3758 -827.54729 0 466100 -827.56948 -827.56948 65.678903 -71.712656 -115.87725 384.62662 -827.56948 0 466200 -827.57077 -827.57077 -4.1547163 -2.9111686 -6.7728364 -2.7801439 -827.57077 0 466300 -827.57077 -827.57077 -1.2844519 0.59471531 -3.1324808 -1.3155903 -827.57077 0 466400 -827.57077 -827.57077 2.3264003 3.2281315 -0.5334318 4.2845013 -827.57077 0 466500 -827.57077 -827.57077 0.16458452 0.38229001 -0.066504275 0.17796783 -827.57077 0 466600 -827.57077 -827.57077 0.036929942 0.038671282 -0.016541098 0.088659642 -827.57077 0 466700 -827.57077 -827.57077 0.00062096614 0.00018737259 0.00024179097 0.0014337349 -827.57077 0 466800 -827.57077 -827.57077 8.8079947e-06 1.6291908e-05 6.0768009e-06 4.0552757e-06 -827.57077 0 466896 -827.57077 -827.57077 -3.7844309e-08 -1.3977503e-08 -4.9353721e-08 -5.0201702e-08 -827.57077 0 Loop time of 2.87562 on 1 procs for 849 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 = -827.547291567 -827.570772328 -827.570772328 Force two-norm initial, final = 5.48298 9.43544e-11 Force max component initial, final = 5.25639 5.89193e-11 Final line search alpha, max atom move = 1 5.89193e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1386 | 2.1386 | 2.1386 | 0.0 | 74.37 Neigh | 0.3195 | 0.3195 | 0.3195 | 0.0 | 11.11 Comm | 0.16266 | 0.16266 | 0.16266 | 0.0 | 5.66 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.03 Other | | 0.2537 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 151 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466896 -827.07518 -827.07518 2082.909 -289.78115 350.14813 6188.36 -827.07518 0 466900 -827.08739 -827.08739 -4946.5895 -7731.9716 -8282.042 1174.245 -827.08739 0 467000 -827.11691 -827.11691 295.34526 54.456151 394.10091 437.47873 -827.11691 0 467100 -827.11734 -827.11734 4.7182541 22.471176 0.37488722 -8.6913014 -827.11734 0 467200 -827.11735 -827.11735 -5.9206413 -8.0757742 -1.3818272 -8.3043225 -827.11735 0 467300 -827.11735 -827.11735 -0.04857643 -0.31328333 -0.17317404 0.34072808 -827.11735 0 467400 -827.11735 -827.11735 0.0085824523 9.203809e-05 -0.0030415481 0.028696867 -827.11735 0 467500 -827.11735 -827.11735 0.0042651808 0.0082368961 0.0095600099 -0.0050013637 -827.11735 0 467600 -827.11735 -827.11735 0.00072858288 -0.017339901 0.027911552 -0.008385902 -827.11735 0 467700 -827.11735 -827.11735 -0.00017962434 -0.0002055198 -0.00020915411 -0.0001241991 -827.11735 0 467800 -827.11735 -827.11735 -1.020253e-06 -9.6742992e-06 4.8962752e-05 -4.2349212e-05 -827.11735 0 467900 -827.11735 -827.11735 -2.1599619e-08 -1.3754748e-07 -4.153249e-08 1.1428111e-07 -827.11735 0 468000 -827.11735 -827.11735 -1.9399843e-08 -1.1862226e-08 -2.4533775e-08 -2.1803529e-08 -827.11735 0 468078 -827.11735 -827.11735 -1.2095334e-08 -1.4895568e-08 -4.2893199e-09 -1.7101114e-08 -827.11735 0 Loop time of 4.50679 on 1 procs for 1182 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.075179019 -827.117351008 -827.117351008 Force two-norm initial, final = 7.58099 4.17133e-11 Force max component initial, final = 7.26556 2.00763e-11 Final line search alpha, max atom move = 1 2.00763e-11 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5316 | 3.5316 | 3.5316 | 0.0 | 78.36 Neigh | 0.38611 | 0.38611 | 0.38611 | 0.0 | 8.57 Comm | 0.16638 | 0.16638 | 0.16638 | 0.0 | 3.69 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.03 Other | | 0.4209 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 185 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468078 -826.57219 -826.57219 2330.2038 -377.04015 427.52423 6940.1274 -826.57219 0 468100 -826.61925 -826.61925 602.50304 962.88324 714.6217 130.00419 -826.61925 0 468200 -826.62356 -826.62356 -37.358793 -74.921792 -13.853595 -23.300994 -826.62356 0 468300 -826.62373 -826.62373 -1.0075138 -0.83183256 -1.2039467 -0.98676215 -826.62373 0 468400 -826.62374 -826.62374 1.481007 1.2395214 1.4814139 1.7220857 -826.62374 0 468500 -826.62374 -826.62374 0.15315481 -0.15635726 0.25219989 0.36362179 -826.62374 0 468600 -826.62374 -826.62374 0.10348088 0.038499364 0.28616071 -0.014217437 -826.62374 0 468700 -826.62374 -826.62374 0.00074888486 0.00056698976 0.0032584468 -0.001578782 -826.62374 0 468800 -826.62374 -826.62374 -0.00021120455 -0.00038398922 0.00044640882 -0.00069603323 -826.62374 0 468886 -826.62374 -826.62374 2.0605351e-08 1.9137794e-08 1.3684455e-08 2.8993805e-08 -826.62374 0 Loop time of 3.32207 on 1 procs for 808 steps with 116 atoms 47.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.572189902 -826.623737616 -826.623737616 Force two-norm initial, final = 8.50422 6.7435e-11 Force max component initial, final = 8.15139 3.4052e-11 Final line search alpha, max atom move = 1 3.4052e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3862 | 2.3862 | 2.3862 | 0.0 | 71.83 Neigh | 0.46322 | 0.46322 | 0.46322 | 0.0 | 13.94 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 3.88 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.03 Other | | 0.3425 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 191 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468886 -826.08969 -826.08969 2274.0959 -526.43359 427.82151 6920.8999 -826.08969 0 468900 -826.13078 -826.13078 -252.81086 423.87574 -820.84902 -361.45929 -826.13078 0 469000 -826.14007 -826.14007 -104.14304 -136.28989 -87.523974 -88.615272 -826.14007 0 469100 -826.14027 -826.14027 -3.0407174 5.8005299 -2.8950784 -12.027604 -826.14027 0 469200 -826.14028 -826.14028 -0.40187016 -3.6972332 -1.4506403 3.942263 -826.14028 0 469300 -826.14028 -826.14028 0.018099202 0.18086367 -0.081074117 -0.045491942 -826.14028 0 469400 -826.14028 -826.14028 -0.020834894 -0.020671745 -0.032042137 -0.0097908003 -826.14028 0 469500 -826.14028 -826.14028 -0.00087193198 -0.0028156272 -0.0024349431 0.0026347744 -826.14028 0 469600 -826.14028 -826.14028 -4.3431787e-05 -8.893173e-05 -2.1761228e-07 -4.1146018e-05 -826.14028 0 469668 -826.14028 -826.14028 1.074827e-07 -6.7726693e-07 6.8301144e-07 3.1670358e-07 -826.14028 0 Loop time of 3.41734 on 1 procs for 782 steps with 116 atoms 43.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.089686457 -826.140281064 -826.140281064 Force two-norm initial, final = 8.48987 1.19948e-09 Force max component initial, final = 8.13249 8.02898e-10 Final line search alpha, max atom move = 1 8.02898e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3315 | 2.3315 | 2.3315 | 0.0 | 68.22 Neigh | 0.67295 | 0.67295 | 0.67295 | 0.0 | 19.69 Comm | 0.1119 | 0.1119 | 0.1119 | 0.0 | 3.27 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.03 Other | | 0.2998 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 Neighbor list builds = 201 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469668 -825.65427 -825.65427 2161.6624 -507.25003 453.15909 6539.0783 -825.65427 0 469700 -825.69483 -825.69483 -54.729333 -167.86302 -157.63551 161.31053 -825.69483 0 469800 -825.69792 -825.69792 -21.374617 32.235006 54.096087 -150.45494 -825.69792 0 469900 -825.69815 -825.69815 -16.599803 -7.902828 -26.183068 -15.713513 -825.69815 0 470000 -825.69817 -825.69817 -7.6528703 -12.964048 -5.5258535 -4.468709 -825.69817 0 470100 -825.69817 -825.69817 -7.650296 -11.979191 -9.079522 -1.8921749 -825.69817 0 470200 -825.69817 -825.69817 0.54484401 0.51013944 0.52742957 0.59696303 -825.69817 0 470300 -825.69817 -825.69817 0.046512497 0.25281752 -0.023359202 -0.089920829 -825.69817 0 470400 -825.69817 -825.69817 0.019226928 -0.019038121 -0.01410974 0.090828644 -825.69817 0 470500 -825.69817 -825.69817 -0.00040398301 -0.00079817051 0.00073036945 -0.001144148 -825.69817 0 470600 -825.69817 -825.69817 0.00012055725 0.00014502414 1.5643455e-05 0.00020100415 -825.69817 0 470700 -825.69817 -825.69817 -2.9312846e-07 -2.4630858e-07 -4.2362534e-07 -2.0945147e-07 -825.69817 0 470780 -825.69817 -825.69817 8.9920184e-08 3.9314822e-08 1.9241763e-07 3.8028099e-08 -825.69817 0 Loop time of 4.64997 on 1 procs for 1112 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.654265215 -825.698170934 -825.698170934 Force two-norm initial, final = 8.01482 2.60426e-10 Force max component initial, final = 7.68733 2.26294e-10 Final line search alpha, max atom move = 1 2.26294e-10 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4032 | 3.4032 | 3.4032 | 0.0 | 73.19 Neigh | 0.72647 | 0.72647 | 0.72647 | 0.0 | 15.62 Comm | 0.13668 | 0.13668 | 0.13668 | 0.0 | 2.94 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0013084 | 0.0013084 | 0.0013084 | 0.0 | 0.03 Other | | 0.382 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 257 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470780 -825.27928 -825.27928 1841.4267 -512.3386 364.98338 5671.6352 -825.27928 0 470800 -825.30927 -825.30927 -140.15694 46.481623 -291.12827 -175.82417 -825.30927 0 470900 -825.31286 -825.31286 44.064341 137.46346 114.52637 -119.79681 -825.31286 0 471000 -825.31306 -825.31306 -11.419207 -20.749355 -40.681949 27.173684 -825.31306 0 471100 -825.31307 -825.31307 -0.5549906 -1.6639993 -0.42682633 0.42585383 -825.31307 0 471200 -825.31307 -825.31307 -2.2399792 5.0139967 -3.7097286 -8.0242057 -825.31307 0 471300 -825.31307 -825.31307 -0.49409428 -1.1828497 0.037417159 -0.33685031 -825.31307 0 471400 -825.31307 -825.31307 0.30800067 0.375956 0.40957277 0.13847324 -825.31307 0 471500 -825.31307 -825.31307 0.015185124 -0.025018414 0.064676671 0.0058971143 -825.31307 0 471600 -825.31307 -825.31307 2.4887892e-07 5.7843835e-06 -2.5062086e-07 -4.7871259e-06 -825.31307 0 471687 -825.31307 -825.31307 1.8735232e-08 6.2413335e-08 6.4438984e-08 -7.0646624e-08 -825.31307 0 Loop time of 3.63418 on 1 procs for 907 steps with 116 atoms 47.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.279282965 -825.313070229 -825.313070229 Force two-norm initial, final = 6.96084 7.25247e-10 Force max component initial, final = 6.67054 1.32051e-10 Final line search alpha, max atom move = 1 1.32051e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5702 | 2.5702 | 2.5702 | 0.0 | 70.72 Neigh | 0.56375 | 0.56375 | 0.56375 | 0.0 | 15.51 Comm | 0.14423 | 0.14423 | 0.14423 | 0.0 | 3.97 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.03 Other | | 0.3546 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471687 -824.96738 -824.96738 1564.8536 -460.17558 311.00526 4843.7312 -824.96738 0 471700 -824.98689 -824.98689 176.42137 139.48994 189.78722 199.98694 -824.98689 0 471800 -824.99147 -824.99147 31.693659 75.346669 25.247391 -5.5130836 -824.99147 0 471900 -824.99163 -824.99163 -2.2442327 17.158172 -5.5350481 -18.355822 -824.99163 0 472000 -824.99164 -824.99164 0.52611161 -3.6255889 2.7133337 2.4905901 -824.99164 0 472100 -824.99165 -824.99165 -0.16666267 -0.77168265 0.38846583 -0.11677118 -824.99165 0 472200 -824.99165 -824.99165 -0.15589377 -0.86102112 0.22889716 0.16444265 -824.99165 0 472300 -824.99165 -824.99165 -0.017306892 -0.085843579 0.038477876 -0.0045549742 -824.99165 0 472400 -824.99165 -824.99165 -0.0087065445 -0.0092811466 -0.007321338 -0.0095171489 -824.99165 0 472500 -824.99165 -824.99165 2.6425114e-06 2.6180605e-06 3.0295168e-06 2.2799569e-06 -824.99165 0 472600 -824.99165 -824.99165 -3.4643082e-08 1.2109728e-07 -1.2232292e-07 -1.0270361e-07 -824.99165 0 472691 -824.99165 -824.99165 7.5910379e-09 1.3292565e-08 2.2913133e-08 -1.3432584e-08 -824.99165 0 Loop time of 3.9311 on 1 procs for 1004 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.967383959 -824.991646004 -824.991646004 Force two-norm initial, final = 5.9395 5.78999e-11 Force max component initial, final = 5.69906 2.69676e-11 Final line search alpha, max atom move = 1 2.69676e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.952 | 2.952 | 2.952 | 0.0 | 75.09 Neigh | 0.52734 | 0.52734 | 0.52734 | 0.0 | 13.41 Comm | 0.08851 | 0.08851 | 0.08851 | 0.0 | 2.25 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.03 Other | | 0.3618 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 204 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472691 -824.71982 -824.71982 1230.3186 -374.99451 241.45925 3824.4912 -824.71982 0 472700 -824.73102 -824.73102 -90.963425 1210.1731 -2664.8449 1181.7815 -824.73102 0 472800 -824.7353 -824.7353 48.055229 47.242602 -15.240607 112.16369 -824.7353 0 472900 -824.73536 -824.73536 -5.6085232 -3.8741531 4.6982492 -17.649666 -824.73536 0 473000 -824.73536 -824.73536 -0.32465844 0.051928517 0.0045144657 -1.0304183 -824.73536 0 473100 -824.73536 -824.73536 -1.8357406 -3.9126921 -0.1008417 -1.4936879 -824.73536 0 473200 -824.73536 -824.73536 -0.6286668 -0.73653406 -0.34983384 -0.79963251 -824.73536 0 473300 -824.73536 -824.73536 0.0041467045 -0.0021587636 0.013806303 0.0007925741 -824.73536 0 473400 -824.73536 -824.73536 1.731022e-06 -0.00016641945 -5.141781e-06 0.0001767543 -824.73536 0 473500 -824.73536 -824.73536 -2.7998686e-08 5.7157914e-08 -6.3878457e-08 -7.7275515e-08 -824.73536 0 473515 -824.73536 -824.73536 5.8830404e-08 8.9700498e-08 2.4421818e-08 6.2368896e-08 -824.73536 0 Loop time of 3.23749 on 1 procs for 824 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.719815035 -824.735359319 -824.735359319 Force two-norm initial, final = 4.69306 1.46846e-10 Force max component initial, final = 4.50139 1.05609e-10 Final line search alpha, max atom move = 1 1.05609e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4163 | 2.4163 | 2.4163 | 0.0 | 74.64 Neigh | 0.47886 | 0.47886 | 0.47886 | 0.0 | 14.79 Comm | 0.096659 | 0.096659 | 0.096659 | 0.0 | 2.99 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.03 Other | | 0.2444 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473515 -824.53531 -824.53531 891.93331 -333.14419 166.4448 2842.4993 -824.53531 0 473600 -824.54392 -824.54392 -104.45783 -337.23048 55.215218 -31.35821 -824.54392 0 473700 -824.54402 -824.54402 -1.82785 -5.0300279 -2.9823723 2.5288502 -824.54402 0 473800 -824.54402 -824.54402 2.0288203 1.0910245 1.0519963 3.94344 -824.54402 0 473900 -824.54402 -824.54402 -0.0064563841 -0.032382278 -0.0043881271 0.017401253 -824.54402 0 474000 -824.54402 -824.54402 -0.0056728473 -0.01019525 -0.015039894 0.0082166018 -824.54402 0 474100 -824.54402 -824.54402 -0.0026599921 -0.0023206195 0.0041647392 -0.009824096 -824.54402 0 474200 -824.54402 -824.54402 -0.00016727768 0.00076048613 -0.0022932939 0.0010309748 -824.54402 0 474300 -824.54402 -824.54402 8.5042766e-09 -3.9329832e-07 7.3645957e-07 -3.1764842e-07 -824.54402 0 474400 -824.54402 -824.54402 -4.6693107e-09 2.242896e-08 7.9634847e-09 -4.4400377e-08 -824.54402 0 474449 -824.54402 -824.54402 -3.2066846e-08 -2.6617165e-08 4.8352963e-09 -7.4418668e-08 -824.54402 0 Loop time of 3.61287 on 1 procs for 934 steps with 116 atoms 47.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.535308466 -824.544024603 -824.544024603 Force two-norm initial, final = 3.49356 9.39052e-11 Force max component initial, final = 3.34653 8.76142e-11 Final line search alpha, max atom move = 1 8.76142e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6964 | 2.6964 | 2.6964 | 0.0 | 74.63 Neigh | 0.43058 | 0.43058 | 0.43058 | 0.0 | 11.92 Comm | 0.12826 | 0.12826 | 0.12826 | 0.0 | 3.55 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.03 Other | | 0.3563 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 148 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 : 474449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474449 -824.41274 -824.41274 600.77339 -215.6808 120.21849 1897.7825 -824.41274 0 474500 -824.41652 -824.41652 41.640911 -20.677697 54.815867 90.784561 -824.41652 0 474600 -824.41665 -824.41665 -2.6154229 51.772866 -5.6123494 -54.006785 -824.41665 0 474700 -824.41668 -824.41668 0.36581062 -1.5261027 -1.8933613 4.5168958 -824.41668 0 474800 -824.41668 -824.41668 -0.84628374 -0.82270429 -0.34549237 -1.3706546 -824.41668 0 474900 -824.41668 -824.41668 -0.0039348135 -0.0057056995 -0.005180373 -0.00091836802 -824.41668 0 475000 -824.41668 -824.41668 -0.00071769886 -0.0013546769 -0.00047367432 -0.00032474537 -824.41668 0 475085 -824.41668 -824.41668 1.2073675e-05 1.2243706e-05 -9.5781364e-05 0.00011975868 -824.41668 0 Loop time of 2.41404 on 1 procs for 636 steps with 116 atoms 45.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.41274479 -824.416675636 -824.416675636 Force two-norm initial, final = 2.33091 2.08822e-07 Force max component initial, final = 2.23476 1.41024e-07 Final line search alpha, max atom move = 1 1.41024e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.83 | 1.83 | 1.83 | 0.0 | 75.80 Neigh | 0.24764 | 0.24764 | 0.24764 | 0.0 | 10.26 Comm | 0.09145 | 0.09145 | 0.09145 | 0.0 | 3.79 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0092547 | 0.0092547 | 0.0092547 | 0.0 | 0.38 Other | | 0.2356 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 115 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475085 -824.35136 -824.35136 312.49713 -79.152322 59.574864 957.06886 -824.35136 0 475100 -824.35219 -824.35219 233.94103 405.39022 25.409251 271.02361 -824.35219 0 475200 -824.35236 -824.35236 -6.9072652 -0.88839259 -11.116059 -8.7173445 -824.35236 0 475300 -824.35237 -824.35237 0.97261245 0.028514925 1.6781759 1.2111465 -824.35237 0 475400 -824.35237 -824.35237 -0.085804998 -0.39481668 0.51608876 -0.37868708 -824.35237 0 475500 -824.35237 -824.35237 -0.032841957 -0.049229547 -0.03981494 -0.0094813836 -824.35237 0 475600 -824.35237 -824.35237 -0.013228392 -0.0085458307 -0.024410927 -0.0067284171 -824.35237 0 475700 -824.35237 -824.35237 -0.0076541211 0.0014389501 -0.028455227 0.0040539134 -824.35237 0 475800 -824.35237 -824.35237 -0.015152891 -0.016655655 -0.02473968 -0.0040633388 -824.35237 0 475900 -824.35237 -824.35237 1.507617e-06 2.3292248e-06 -1.8716087e-06 4.0652349e-06 -824.35237 0 476000 -824.35237 -824.35237 -4.5241199e-08 -2.9974127e-08 -1.4896088e-07 4.3211414e-08 -824.35237 0 476062 -824.35237 -824.35237 -2.1663046e-08 -3.6816839e-09 -4.2160113e-08 -1.914734e-08 -824.35237 0 Loop time of 3.72234 on 1 procs for 977 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.351355997 -824.352365775 -824.352365775 Force two-norm initial, final = 1.17199 6.61229e-11 Force max component initial, final = 1.12718 4.9657e-11 Final line search alpha, max atom move = 1 4.9657e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.908 | 2.908 | 2.908 | 0.0 | 78.12 Neigh | 0.3183 | 0.3183 | 0.3183 | 0.0 | 8.55 Comm | 0.16482 | 0.16482 | 0.16482 | 0.0 | 4.43 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.03 Other | | 0.3298 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 130 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476062 -824.35027 -824.35027 4.9043411 -10.62179 9.3575936 15.97722 -824.35027 0 476100 -824.35028 -824.35028 -1.4198079 -0.18955615 -1.8132489 -2.2566187 -824.35028 0 476200 -824.35028 -824.35028 -0.049041441 -0.16905357 0.023285253 -0.0013560041 -824.35028 0 476300 -824.35028 -824.35028 0.00016674185 -1.4635422e-05 -0.0002267448 0.00074160577 -824.35028 0 476400 -824.35028 -824.35028 5.271041e-05 5.1797747e-05 6.4784794e-05 4.1548689e-05 -824.35028 0 476500 -824.35028 -824.35028 -4.5553057e-08 -6.4670181e-08 -6.5474325e-08 -6.5146638e-09 -824.35028 0 476552 -824.35028 -824.35028 -2.6498742e-10 -7.6250375e-09 1.1371812e-08 -4.5417368e-09 -824.35028 0 Loop time of 1.61734 on 1 procs for 490 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 = -824.35027437 -824.350275399 -824.350275399 Force two-norm initial, final = 0.0272848 3.51978e-11 Force max component initial, final = 0.0188184 1.3394e-11 Final line search alpha, max atom move = 1 1.3394e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3714 | 1.3714 | 1.3714 | 0.0 | 84.79 Neigh | 0.021591 | 0.021591 | 0.021591 | 0.0 | 1.33 Comm | 0.05713 | 0.05713 | 0.05713 | 0.0 | 3.53 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.04 Other | | 0.1665 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 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 : 476552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476552 -824.40997 -824.40997 -261.68513 118.10411 -52.027864 -851.13164 -824.40997 0 476600 -824.41078 -824.41078 -86.103366 -124.04718 -97.792162 -36.470752 -824.41078 0 476700 -824.41081 -824.41081 -3.4833238 -4.7173238 -10.849829 5.1171814 -824.41081 0 476800 -824.41081 -824.41081 0.089881679 0.2951397 -0.25718239 0.23168773 -824.41081 0 476900 -824.41081 -824.41081 0.09673293 0.49967575 0.2431963 -0.45267326 -824.41081 0 477000 -824.41081 -824.41081 0.069423874 0.041818732 0.031609836 0.13484305 -824.41081 0 477100 -824.41081 -824.41081 -0.0048994542 0.019954197 -0.016442249 -0.01821031 -824.41081 0 477200 -824.41081 -824.41081 -0.0016615244 0.0014036985 -0.0093495555 0.0029612836 -824.41081 0 477209 -824.41081 -824.41081 0.00093971438 -0.0016677957 -0.0021428887 0.0066298276 -824.41081 0 Loop time of 2.16558 on 1 procs for 657 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 = -824.409972736 -824.410809971 -824.410809971 Force two-norm initial, final = 1.04875 1.52382e-05 Force max component initial, final = 1.00249 7.80881e-06 Final line search alpha, max atom move = 1 7.80881e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7073 | 1.7073 | 1.7073 | 0.0 | 78.84 Neigh | 0.13318 | 0.13318 | 0.13318 | 0.0 | 6.15 Comm | 0.076836 | 0.076836 | 0.076836 | 0.0 | 3.55 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.04 Other | | 0.2474 | | | 11.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 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 : 477209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477209 -824.53042 -824.53042 -543.52063 198.94064 -104.78393 -1724.7186 -824.53042 0 477300 -824.53384 -824.53384 15.462697 -14.066002 44.195343 16.258751 -824.53384 0 477400 -824.5339 -824.5339 -1.0777339 -1.463206 -0.45140452 -1.3185913 -824.5339 0 477500 -824.5339 -824.5339 -0.12575119 -0.11281904 -0.17625213 -0.0881824 -824.5339 0 477600 -824.5339 -824.5339 0.0089642972 0.0070126425 0.016375666 0.0035045827 -824.5339 0 477700 -824.5339 -824.5339 -0.00010876572 9.8816033e-05 -0.00017028488 -0.00025482832 -824.5339 0 477787 -824.5339 -824.5339 6.0909356e-07 -1.1064807e-05 5.8534442e-06 7.0386438e-06 -824.5339 0 Loop time of 2.13144 on 1 procs for 578 steps with 116 atoms 44.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.530418045 -824.533899 -824.533899 Force two-norm initial, final = 2.11869 1.71384e-08 Force max component initial, final = 2.03129 1.30296e-08 Final line search alpha, max atom move = 1 1.30296e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6021 | 1.6021 | 1.6021 | 0.0 | 75.16 Neigh | 0.25676 | 0.25676 | 0.25676 | 0.0 | 12.05 Comm | 0.083326 | 0.083326 | 0.083326 | 0.0 | 3.91 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.03 Other | | 0.1885 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477787 -824.71265 -824.71265 -813.74787 274.69526 -149.96792 -2565.971 -824.71265 0 477800 -824.71895 -824.71895 18.374072 -50.79751 124.23885 -18.319118 -824.71895 0 477900 -824.72041 -824.72041 33.231819 -14.17411 90.130971 23.738596 -824.72041 0 478000 -824.72052 -824.72052 -5.9906408 -1.4123349 -6.8305498 -9.7290377 -824.72052 0 478100 -824.72052 -824.72052 0.086711044 0.26341248 -0.19839407 0.19511472 -824.72052 0 478200 -824.72052 -824.72052 0.0019956026 0.014271404 0.0065153897 -0.014799986 -824.72052 0 478300 -824.72052 -824.72052 -0.0013151502 -0.0016438105 -0.0006691706 -0.0016324696 -824.72052 0 478400 -824.72052 -824.72052 0.00013562758 0.0001598662 -3.3870859e-07 0.00024735525 -824.72052 0 478500 -824.72052 -824.72052 -2.4301792e-07 4.5182371e-06 -3.7495261e-06 -1.4977648e-06 -824.72052 0 478600 -824.72052 -824.72052 4.2678852e-07 5.1046059e-07 4.2093253e-07 3.4897244e-07 -824.72052 0 478630 -824.72052 -824.72052 8.1006986e-08 -1.111777e-07 1.7786696e-08 3.3641196e-07 -824.72052 0 Loop time of 3.72785 on 1 procs for 843 steps with 116 atoms 37.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.712651023 -824.720517447 -824.720517447 Force two-norm initial, final = 3.14941 4.27852e-10 Force max component initial, final = 3.02166 3.96156e-10 Final line search alpha, max atom move = 1 3.96156e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.835 | 2.835 | 2.835 | 0.0 | 76.05 Neigh | 0.41123 | 0.41123 | 0.41123 | 0.0 | 11.03 Comm | 0.17607 | 0.17607 | 0.17607 | 0.0 | 4.72 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.03 Other | | 0.3043 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59469 Ave neighs/atom = 512.664 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478630 -824.95809 -824.95809 -1106.0703 314.61166 -229.47567 -3403.3469 -824.95809 0 478700 -824.97167 -824.97167 -111.53566 34.169018 90.835633 -459.61162 -824.97167 0 478800 -824.97208 -824.97208 -7.0170622 15.584173 -20.618452 -16.016907 -824.97208 0 478900 -824.97209 -824.97209 -3.7611509 -8.2901308 -9.6266485 6.6333265 -824.97209 0 479000 -824.97209 -824.97209 1.9317653 7.5232175 3.1329743 -4.860896 -824.97209 0 479100 -824.97209 -824.97209 -0.080220684 -0.062563314 -0.17003605 -0.0080626864 -824.97209 0 479200 -824.97209 -824.97209 0.014152576 0.15040226 -0.11115441 0.0032098823 -824.97209 0 479300 -824.97209 -824.97209 -0.020657328 0.027923964 -0.086015246 -0.0038807033 -824.97209 0 479400 -824.97209 -824.97209 -0.0025177617 0.0025369868 -0.0077818155 -0.0023084565 -824.97209 0 479500 -824.97209 -824.97209 -0.00011374787 -0.00063824366 5.3887021e-05 0.00024311303 -824.97209 0 479600 -824.97209 -824.97209 -5.6716565e-07 -1.9680627e-07 -9.2592198e-07 -5.7876869e-07 -824.97209 0 479700 -824.97209 -824.97209 -2.2002207e-08 -1.7345695e-08 -2.1744421e-08 -2.6916505e-08 -824.97209 0 479745 -824.97209 -824.97209 9.9401237e-09 -7.63801e-09 1.7226229e-08 2.0232152e-08 -824.97209 0 Loop time of 3.98784 on 1 procs for 1115 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 = -824.958086697 -824.972089582 -824.972089582 Force two-norm initial, final = 4.17258 5.1833e-11 Force max component initial, final = 4.00692 2.38203e-11 Final line search alpha, max atom move = 1 2.38203e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1968 | 3.1968 | 3.1968 | 0.0 | 80.16 Neigh | 0.31974 | 0.31974 | 0.31974 | 0.0 | 8.02 Comm | 0.16137 | 0.16137 | 0.16137 | 0.0 | 4.05 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.03 Other | | 0.3084 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479745 -825.26746 -825.26746 -1348.4013 370.94756 -265.0428 -4151.1088 -825.26746 0 479800 -825.28775 -825.28775 17.445743 -49.201091 51.713508 49.824812 -825.28775 0 479900 -825.28896 -825.28896 4.0744872 9.1775119 0.99870021 2.0472496 -825.28896 0 480000 -825.28897 -825.28897 0.37805063 3.1645802 -3.7652578 1.7348295 -825.28897 0 480100 -825.28897 -825.28897 -2.1930771 -0.11356418 -3.3038911 -3.1617759 -825.28897 0 480200 -825.28897 -825.28897 -0.048001442 0.15175158 -0.13510443 -0.16065148 -825.28897 0 480300 -825.28897 -825.28897 0.060875008 0.11412269 0.10351843 -0.035016092 -825.28897 0 480400 -825.28897 -825.28897 0.0024748339 -0.0040221363 0.0058729643 0.0055736738 -825.28897 0 480500 -825.28897 -825.28897 0.00031677367 0.00032548606 0.0003145488 0.00031028614 -825.28897 0 480600 -825.28897 -825.28897 -1.667726e-07 -2.1696442e-07 -3.3431164e-08 -2.4992221e-07 -825.28897 0 480700 -825.28897 -825.28897 -9.573571e-09 1.157943e-08 -1.1217418e-08 -2.9082725e-08 -825.28897 0 480719 -825.28897 -825.28897 -1.4692815e-09 -1.263842e-08 9.3776807e-09 -1.1471052e-09 -825.28897 0 Loop time of 4.38477 on 1 procs for 974 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.267456734 -825.288974859 -825.288974859 Force two-norm initial, final = 5.08964 3.38303e-11 Force max component initial, final = 4.88594 1.48699e-11 Final line search alpha, max atom move = 1 1.48699e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4158 | 3.4158 | 3.4158 | 0.0 | 77.90 Neigh | 0.40969 | 0.40969 | 0.40969 | 0.0 | 9.34 Comm | 0.09841 | 0.09841 | 0.09841 | 0.0 | 2.24 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.01 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.03 Other | | 0.4594 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 198 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480719 -825.63985 -825.63985 -1573.0077 422.66595 -302.46367 -4839.2253 -825.63985 0 480800 -825.66899 -825.66899 -18.470205 28.000756 -40.260335 -43.151034 -825.66899 0 480900 -825.66968 -825.66968 15.05155 14.439186 0.59877225 30.11669 -825.66968 0 481000 -825.66969 -825.66969 7.5025614 13.607295 -3.3301123 12.230501 -825.66969 0 481100 -825.66969 -825.66969 0.3472319 0.074320268 0.63808062 0.32929483 -825.66969 0 481200 -825.66969 -825.66969 -0.41591672 -0.81482082 -0.529322 0.096392648 -825.66969 0 481300 -825.66969 -825.66969 0.092570555 -0.16779026 0.30558535 0.13991657 -825.66969 0 481400 -825.66969 -825.66969 0.23437637 0.14689967 0.66172506 -0.10549561 -825.66969 0 481500 -825.66969 -825.66969 0.0011511701 0.0032481328 -0.00057382762 0.00077920511 -825.66969 0 481600 -825.66969 -825.66969 1.7599663e-05 -0.00012059509 0.00028597564 -0.00011258156 -825.66969 0 481700 -825.66969 -825.66969 4.6513241e-06 -0.00011164357 0.00010388543 2.1712107e-05 -825.66969 0 481751 -825.66969 -825.66969 -1.185357e-06 -5.7440139e-05 2.3274935e-05 3.0609133e-05 -825.66969 0 Loop time of 4.66528 on 1 procs for 1032 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.6398527 -825.669690773 -825.669690773 Force two-norm initial, final = 5.93388 1.42861e-07 Force max component initial, final = 5.69391 6.75543e-08 Final line search alpha, max atom move = 1 6.75543e-08 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5308 | 3.5308 | 3.5308 | 0.0 | 75.68 Neigh | 0.51126 | 0.51126 | 0.51126 | 0.0 | 10.96 Comm | 0.16009 | 0.16009 | 0.16009 | 0.0 | 3.43 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012815 | 0.0012815 | 0.0012815 | 0.0 | 0.03 Other | | 0.4615 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 185 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481751 -826.06928 -826.06928 -1778.5475 426.20591 -352.27635 -5409.5722 -826.06928 0 481800 -826.10524 -826.10524 61.890172 42.096221 165.91242 -22.33812 -826.10524 0 481900 -826.10749 -826.10749 36.231989 30.18194 -48.358303 126.87233 -826.10749 0 482000 -826.10751 -826.10751 4.9478241 -6.8063554 15.070756 6.5790716 -826.10751 0 482100 -826.10751 -826.10751 -1.1390274 6.04916 -9.5742358 0.10799354 -826.10751 0 482200 -826.10752 -826.10752 -0.48285908 -2.5323362 -0.72520716 1.8089662 -826.10752 0 482300 -826.10752 -826.10752 -0.8169354 -0.88369932 -0.52832358 -1.0387833 -826.10752 0 482400 -826.10752 -826.10752 0.39625786 0.43560161 0.23406238 0.5191096 -826.10752 0 482500 -826.10752 -826.10752 -0.015042621 -0.06237789 -0.028079903 0.045329929 -826.10752 0 482600 -826.10752 -826.10752 -0.00041678725 -0.0007233602 -0.0042970232 0.0037700217 -826.10752 0 482700 -826.10752 -826.10752 -2.8968873e-05 -2.4727659e-05 0.00031243237 -0.00037461134 -826.10752 0 482800 -826.10752 -826.10752 2.3861041e-06 2.0640382e-06 -1.8096274e-06 6.9039014e-06 -826.10752 0 482852 -826.10752 -826.10752 4.9760872e-08 2.5583119e-07 3.2420475e-07 -4.3075332e-07 -826.10752 0 Loop time of 4.24902 on 1 procs for 1101 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 = -826.069281654 -826.107516162 -826.107516162 Force two-norm initial, final = 6.63213 1.46221e-09 Force max component initial, final = 6.3625 5.06649e-10 Final line search alpha, max atom move = 1 5.06649e-10 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0695 | 3.0695 | 3.0695 | 0.0 | 72.24 Neigh | 0.50534 | 0.50534 | 0.50534 | 0.0 | 11.89 Comm | 0.2721 | 0.2721 | 0.2721 | 0.0 | 6.40 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.03 Other | | 0.4005 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 230 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482852 -826.54362 -826.54362 -1905.7155 402.1745 -360.25108 -5759.07 -826.54362 0 482900 -826.58531 -826.58531 147.54422 776.29855 -356.4132 22.747301 -826.58531 0 483000 -826.58797 -826.58797 -3.2730073 -8.9872688 -8.5424357 7.7106826 -826.58797 0 483100 -826.588 -826.588 9.3587529 31.634878 2.2951021 -5.8537209 -826.588 0 483200 -826.588 -826.588 4.1209822 8.4749584 2.8596302 1.0283579 -826.588 0 483300 -826.588 -826.588 2.6226501 4.0404662 12.603136 -8.7756523 -826.588 0 483400 -826.588 -826.588 0.012785679 0.018478464 0.0071803085 0.012698265 -826.588 0 483444 -826.588 -826.588 -0.036744659 -0.003255239 -0.073314496 -0.033664241 -826.588 0 Loop time of 2.65845 on 1 procs for 592 steps with 116 atoms 43.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.543622067 -826.587999162 -826.587999162 Force two-norm initial, final = 7.05931 9.91179e-05 Force max component initial, final = 6.77059 8.61572e-05 Final line search alpha, max atom move = 1 8.61572e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8488 | 1.8488 | 1.8488 | 0.0 | 69.54 Neigh | 0.42395 | 0.42395 | 0.42395 | 0.0 | 15.95 Comm | 0.12823 | 0.12823 | 0.12823 | 0.0 | 4.82 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.03 Other | | 0.2565 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483444 -827.03619 -827.03619 -1917.691 349.05913 -329.82562 -5772.3064 -827.03619 0 483500 -827.07918 -827.07918 -56.580123 -148.55173 91.362286 -112.55092 -827.07918 0 483600 -827.08151 -827.08151 -14.033736 15.636687 -48.801778 -8.9361172 -827.08151 0 483700 -827.08156 -827.08156 -4.7253106 -2.4272886 -11.456816 -0.29182685 -827.08156 0 483800 -827.08157 -827.08157 24.456417 39.38222 13.126305 20.860725 -827.08157 0 483900 -827.08157 -827.08157 0.36129193 0.98064554 -0.065260499 0.16849074 -827.08157 0 484000 -827.08157 -827.08157 0.037732818 0.082493855 0.33184265 -0.30113805 -827.08157 0 484100 -827.08157 -827.08157 -0.081295364 -0.13432528 -0.10101708 -0.0085437369 -827.08157 0 484200 -827.08157 -827.08157 -1.3506068e-05 7.3566687e-05 -0.0001075438 -6.5410866e-06 -827.08157 0 484300 -827.08157 -827.08157 -1.5615846e-12 -2.1672146e-07 2.360117e-07 -1.9294921e-08 -827.08157 0 484400 -827.08157 -827.08157 5.8698571e-09 5.9642173e-08 1.1742595e-09 -4.3206862e-08 -827.08157 0 484409 -827.08157 -827.08157 2.3409155e-09 1.0832717e-08 2.1897739e-09 -5.9997442e-09 -827.08157 0 Loop time of 3.57751 on 1 procs for 965 steps with 116 atoms 45.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.036193175 -827.081570708 -827.081570708 Force two-norm initial, final = 7.07375 3.33357e-11 Force max component initial, final = 6.78303 1.27222e-11 Final line search alpha, max atom move = 1 1.27222e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7352 | 2.7352 | 2.7352 | 0.0 | 76.45 Neigh | 0.46316 | 0.46316 | 0.46316 | 0.0 | 12.95 Comm | 0.14682 | 0.14682 | 0.14682 | 0.0 | 4.10 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.03 Other | | 0.2311 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 164 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484409 -827.50107 -827.50107 -1783.7759 228.61317 -277.85088 -5302.09 -827.50107 0 484500 -827.53917 -827.53917 -26.599624 -11.602208 -8.7398855 -59.456779 -827.53917 0 484600 -827.53951 -827.53951 -19.520661 -29.971144 -32.713197 4.1223575 -827.53951 0 484700 -827.53952 -827.53952 -5.4930904 -9.137596 -6.8301306 -0.51154445 -827.53952 0 484800 -827.53952 -827.53952 0.47902428 -0.1465986 0.29163946 1.292032 -827.53952 0 484814 -827.53952 -827.53952 0.023927884 -0.0010596985 -0.032623939 0.10546729 -827.53952 0 Loop time of 1.90518 on 1 procs for 405 steps with 116 atoms 42.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.501066262 -827.539524194 -827.539524194 Force two-norm initial, final = 6.49224 0.000185345 Force max component initial, final = 6.22769 0.000123889 Final line search alpha, max atom move = 1 0.000123889 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3236 | 1.3236 | 1.3236 | 0.0 | 69.47 Neigh | 0.37125 | 0.37125 | 0.37125 | 0.0 | 19.49 Comm | 0.091976 | 0.091976 | 0.091976 | 0.0 | 4.83 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.02 Other | | 0.1179 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 184 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484814 -827.87072 -827.87072 -1410.3156 53.777355 -176.54124 -4108.1828 -827.87072 0 484900 -827.8932 -827.8932 -0.11961977 93.338835 -64.605612 -29.092083 -827.8932 0 485000 -827.89361 -827.89361 24.077493 31.492696 25.467128 15.272655 -827.89361 0 485100 -827.89362 -827.89362 -3.8580093 -11.412803 3.5243485 -3.6855733 -827.89362 0 485200 -827.89363 -827.89363 -0.56013258 -1.9261358 -2.2558346 2.5015727 -827.89363 0 485300 -827.89363 -827.89363 -0.0085801564 -0.25826076 -0.013883528 0.24640382 -827.89363 0 485400 -827.89363 -827.89363 0.0010437271 0.0077832941 -0.003677722 -0.00097439102 -827.89363 0 485500 -827.89363 -827.89363 0.00089981225 -0.0043197393 0.0040284991 0.0029906769 -827.89363 0 485600 -827.89363 -827.89363 6.5160667e-07 2.7467577e-06 2.7240956e-06 -3.5160333e-06 -827.89363 0 485700 -827.89363 -827.89363 2.8111048e-07 3.3064751e-07 5.7868154e-08 4.5481578e-07 -827.89363 0 485785 -827.89363 -827.89363 -8.4678254e-09 -2.7388898e-09 -9.2712095e-09 -1.3393377e-08 -827.89363 0 Loop time of 3.84682 on 1 procs for 971 steps with 116 atoms 44.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.870722723 -827.893625252 -827.893625252 Force two-norm initial, final = 5.02661 2.15177e-11 Force max component initial, final = 4.82342 1.57262e-11 Final line search alpha, max atom move = 1 1.57262e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0105 | 3.0105 | 3.0105 | 0.0 | 78.26 Neigh | 0.4169 | 0.4169 | 0.4169 | 0.0 | 10.84 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 3.11 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0011175 | 0.0011175 | 0.0011175 | 0.0 | 0.03 Other | | 0.2983 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 180 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485785 -828.06698 -828.06698 -722.80812 -96.902372 35.658815 -2107.1808 -828.06698 0 485800 -828.07188 -828.07188 -249.71776 -285.21075 -500.35299 36.410473 -828.07188 0 485900 -828.07282 -828.07282 -6.9368609 -0.86277595 -1.3042358 -18.643571 -828.07282 0 486000 -828.07287 -828.07287 -15.9654 -12.431374 -15.272829 -20.191998 -828.07287 0 486100 -828.07287 -828.07287 -1.067392 -0.025463104 -1.4131644 -1.7635485 -828.07287 0 486200 -828.07287 -828.07287 0.023036271 -0.066322109 0.082786206 0.052644717 -828.07287 0 486300 -828.07287 -828.07287 0.016717593 0.016888985 0.038688049 -0.0054242553 -828.07287 0 486400 -828.07287 -828.07287 0.0023993782 0.0036712144 -0.0013943782 0.0049212985 -828.07287 0 486500 -828.07287 -828.07287 -6.872831e-05 -9.6240181e-05 -4.0319727e-05 -6.962502e-05 -828.07287 0 486560 -828.07287 -828.07287 1.3001579e-07 2.270009e-06 -2.7287436e-07 -1.6070873e-06 -828.07287 0 Loop time of 3.51616 on 1 procs for 775 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.066975945 -828.072870222 -828.072870222 Force two-norm initial, final = 2.5805 3.28501e-09 Force max component initial, final = 2.4733 2.66392e-09 Final line search alpha, max atom move = 1 2.66392e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7573 | 2.7573 | 2.7573 | 0.0 | 78.42 Neigh | 0.29071 | 0.29071 | 0.29071 | 0.0 | 8.27 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 3.60 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.03 Other | | 0.3403 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 140 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486560 -828.03786 -828.03786 136.78022 -301.49436 276.55228 435.28272 -828.03786 0 486600 -828.0381 -828.0381 -29.989993 35.494009 -45.147747 -80.31624 -828.0381 0 486700 -828.03812 -828.03812 0.47398452 -6.4049615 6.6388926 1.1880224 -828.03812 0 486800 -828.03812 -828.03812 0.015871279 0.016731382 -0.015393188 0.046275644 -828.03812 0 486900 -828.03812 -828.03812 0.026600023 0.026012045 0.041567534 0.01222049 -828.03812 0 487000 -828.03812 -828.03812 0.022215103 0.027178677 0.013860116 0.025606515 -828.03812 0 487100 -828.03812 -828.03812 3.6211956e-06 2.4297421e-07 -1.4285889e-06 1.2049202e-05 -828.03812 0 487200 -828.03812 -828.03812 -4.2539359e-07 -8.9485927e-07 -3.1290268e-07 -6.8418819e-08 -828.03812 0 487300 -828.03812 -828.03812 1.3535971e-08 5.5573668e-09 1.1889884e-08 2.3160663e-08 -828.03812 0 487400 -828.03812 -828.03812 2.0761931e-08 1.381105e-08 1.5415129e-08 3.3059614e-08 -828.03812 0 487424 -828.03812 -828.03812 -3.8857242e-09 -1.8649495e-08 1.6749894e-08 -9.7575722e-09 -828.03812 0 Loop time of 3.96403 on 1 procs for 864 steps with 116 atoms 39.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.037863111 -828.038117773 -828.038117773 Force two-norm initial, final = 0.716705 3.3735e-11 Force max component initial, final = 0.510838 2.18883e-11 Final line search alpha, max atom move = 1 2.18883e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1092 | 3.1092 | 3.1092 | 0.0 | 78.44 Neigh | 0.29909 | 0.29909 | 0.29909 | 0.0 | 7.55 Comm | 0.15724 | 0.15724 | 0.15724 | 0.0 | 3.97 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.03 Other | | 0.3972 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 487424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487424 -827.79584 -827.79584 968.1275 -528.74634 506.96273 2926.1661 -827.79584 0 487500 -827.80613 -827.80613 -32.659515 16.720222 -49.034952 -65.663814 -827.80613 0 487600 -827.80633 -827.80633 -7.4571774 -15.40223 -2.6179569 -4.3513458 -827.80633 0 487700 -827.80634 -827.80634 -0.45380611 3.6295732 -3.1550242 -1.8359674 -827.80634 0 487800 -827.80634 -827.80634 -0.29231125 -0.64418828 0.14698549 -0.37973096 -827.80634 0 487900 -827.80634 -827.80634 0.092410868 0.054362568 0.086571575 0.13629846 -827.80634 0 488000 -827.80634 -827.80634 0.14808718 0.13101662 0.16428053 0.1489644 -827.80634 0 488100 -827.80634 -827.80634 0.0015812453 -0.0045729559 0.0052003033 0.0041163885 -827.80634 0 488200 -827.80634 -827.80634 -0.0003871049 0.0012042533 0.00020445578 -0.0025700238 -827.80634 0 488243 -827.80634 -827.80634 1.0293862e-06 -6.6286253e-06 9.1374753e-07 8.8030365e-06 -827.80634 0 Loop time of 3.13133 on 1 procs for 819 steps with 116 atoms 46.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.795839815 -827.806338778 -827.806338778 Force two-norm initial, final = 3.68354 1.32306e-08 Force max component initial, final = 3.43418 1.03307e-08 Final line search alpha, max atom move = 1 1.03307e-08 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3872 | 2.3872 | 2.3872 | 0.0 | 76.24 Neigh | 0.32872 | 0.32872 | 0.32872 | 0.0 | 10.50 Comm | 0.13763 | 0.13763 | 0.13763 | 0.0 | 4.40 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.03 Other | | 0.2766 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 149 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488243 -827.41213 -827.41213 1681.3357 -566.3388 685.82256 4924.5235 -827.41213 0 488300 -827.43866 -827.43866 -35.759124 567.9603 -616.00956 -59.228107 -827.43866 0 488400 -827.43947 -827.43947 -2.1658189 1.4676886 -5.3063314 -2.6588139 -827.43947 0 488500 -827.43949 -827.43949 -3.6143482 -1.5342605 -5.8600318 -3.4487522 -827.43949 0 488600 -827.4395 -827.4395 -0.52766869 -2.5751171 0.69483439 0.29727665 -827.4395 0 488700 -827.4395 -827.4395 -0.097599507 -0.11010574 -0.12308691 -0.059605876 -827.4395 0 488785 -827.4395 -827.4395 0.024006978 -0.10205111 0.20249076 -0.02841871 -827.4395 0 Loop time of 2.91209 on 1 procs for 542 steps with 116 atoms 36.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.412130009 -827.439495896 -827.439495896 Force two-norm initial, final = 6.10621 0.000277924 Force max component initial, final = 5.78053 0.000237744 Final line search alpha, max atom move = 1 0.000237744 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9309 | 1.9309 | 1.9309 | 0.0 | 66.31 Neigh | 0.55179 | 0.55179 | 0.55179 | 0.0 | 18.95 Comm | 0.10515 | 0.10515 | 0.10515 | 0.0 | 3.61 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.013128 | 0.013128 | 0.013128 | 0.0 | 0.45 Other | | 0.311 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 189 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488785 -826.97038 -826.97038 1985.3798 -663.57643 723.91846 5895.7973 -826.97038 0 488800 -827.00195 -827.00195 -2034.2656 -1440.8633 -3152.8468 -1509.0866 -827.00195 0 488900 -827.00855 -827.00855 293.11043 323.47874 297.23046 258.62209 -827.00855 0 489000 -827.00869 -827.00869 -9.9987156 -23.091573 0.79432288 -7.6988962 -827.00869 0 489100 -827.0087 -827.0087 0.92318838 2.1053109 0.42409815 0.24015605 -827.0087 0 489200 -827.0087 -827.0087 -0.95626245 -0.68327499 -0.2444707 -1.9410417 -827.0087 0 489300 -827.0087 -827.0087 -0.76610744 -0.36480285 -0.91957027 -1.0139492 -827.0087 0 489400 -827.0087 -827.0087 -0.12444929 -0.26190862 -0.084259496 -0.027179753 -827.0087 0 489500 -827.0087 -827.0087 -0.010579868 -0.094846023 0.091864198 -0.028757779 -827.0087 0 489516 -827.0087 -827.0087 -0.00072341087 0.019781764 0.00061507164 -0.022567069 -827.0087 0 Loop time of 3.06444 on 1 procs for 731 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.970378991 -827.00870173 -827.00870173 Force two-norm initial, final = 7.29612 3.9218e-05 Force max component initial, final = 6.92282 2.64964e-05 Final line search alpha, max atom move = 1 2.64964e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1604 | 2.1604 | 2.1604 | 0.0 | 70.50 Neigh | 0.51384 | 0.51384 | 0.51384 | 0.0 | 16.77 Comm | 0.083263 | 0.083263 | 0.083263 | 0.0 | 2.72 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0066972 | 0.0066972 | 0.0066972 | 0.0 | 0.22 Other | | 0.3 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 193 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489516 -826.72776 -826.72776 1213.9083 270.17294 -191.95201 3563.5039 -826.72776 0 489600 -826.74183 -826.74183 -83.100291 -177.49425 -194.15006 122.34344 -826.74183 0 489700 -826.74214 -826.74214 -8.1904541 -5.1030143 -0.52815006 -18.940198 -826.74214 0 489800 -826.74215 -826.74215 0.25257982 -0.26808395 1.8524954 -0.82667199 -826.74215 0 489900 -826.74215 -826.74215 -1.1327348 -4.4628536 -1.3299844 2.3946337 -826.74215 0 490000 -826.74215 -826.74215 -0.78171172 -0.32375519 -2.3014063 0.28002632 -826.74215 0 490100 -826.74215 -826.74215 -0.13773565 -0.082865486 -0.26289718 -0.067444282 -826.74215 0 490200 -826.74215 -826.74215 -0.005405717 -0.0058081292 -0.012711771 0.0023027488 -826.74215 0 490300 -826.74215 -826.74215 -7.2792854e-05 -4.4365432e-05 -0.00023227289 5.8259762e-05 -826.74215 0 490400 -826.74215 -826.74215 -1.5677311e-07 -7.5450054e-07 3.035195e-07 -1.9338295e-08 -826.74215 0 490500 -826.74215 -826.74215 3.3490136e-07 3.6086272e-07 2.6238214e-07 3.8145924e-07 -826.74215 0 490600 -826.74215 -826.74215 1.4171368e-08 5.2648173e-08 1.4488317e-09 -1.1582902e-08 -826.74215 0 490662 -826.74215 -826.74215 -6.8193003e-09 -1.4379808e-08 1.5669367e-09 -7.645029e-09 -826.74215 0 Loop time of 4.49924 on 1 procs for 1146 steps with 116 atoms 44.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.727759315 -826.742147668 -826.742147668 Force two-norm initial, final = 4.37096 2.07998e-11 Force max component initial, final = 4.18585 1.68952e-11 Final line search alpha, max atom move = 1 1.68952e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3189 | 3.3189 | 3.3189 | 0.0 | 73.77 Neigh | 0.59394 | 0.59394 | 0.59394 | 0.0 | 13.20 Comm | 0.10931 | 0.10931 | 0.10931 | 0.0 | 2.43 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.01 Modify | 0.0013394 | 0.0013394 | 0.0013394 | 0.0 | 0.03 Other | | 0.4754 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 195 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490662 -826.24723 -826.24723 2095.4283 -656.55723 580.7458 6362.0965 -826.24723 0 490700 -826.28791 -826.28791 -76.117352 7.7474819 -1.0111949 -235.08834 -826.28791 0 490800 -826.2907 -826.2907 -22.464326 17.029998 -54.164209 -30.258766 -826.2907 0 490900 -826.29074 -826.29074 26.167406 -40.078377 57.181988 61.398607 -826.29074 0 491000 -826.29075 -826.29075 -0.66222819 -3.0307524 0.34884925 0.69521854 -826.29075 0 491100 -826.29075 -826.29075 -0.031921027 -0.54812962 0.1216633 0.33070324 -826.29075 0 491200 -826.29075 -826.29075 -0.013334995 -0.14880317 0.25374366 -0.14494547 -826.29075 0 491300 -826.29075 -826.29075 -0.0023709296 0.0014077888 -0.016839983 0.0083194056 -826.29075 0 491400 -826.29075 -826.29075 0.011149867 0.0066953405 0.0090846251 0.017669637 -826.29075 0 491500 -826.29075 -826.29075 2.4035049e-05 -2.3612274e-05 5.8469289e-06 8.9870494e-05 -826.29075 0 491600 -826.29075 -826.29075 -5.7053921e-09 -6.5759368e-08 -4.124132e-08 8.9884511e-08 -826.29075 0 491657 -826.29075 -826.29075 3.9642756e-08 4.4329595e-08 3.3021366e-08 4.1577306e-08 -826.29075 0 Loop time of 3.89762 on 1 procs for 995 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.247226451 -826.290747868 -826.290747868 Force two-norm initial, final = 7.84032 8.29945e-11 Force max component initial, final = 7.47503 5.21122e-11 Final line search alpha, max atom move = 1 5.21122e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0816 | 3.0816 | 3.0816 | 0.0 | 79.06 Neigh | 0.32025 | 0.32025 | 0.32025 | 0.0 | 8.22 Comm | 0.11636 | 0.11636 | 0.11636 | 0.0 | 2.99 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.03 Other | | 0.3781 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 171 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491657 -825.8422 -825.8422 1960.871 -588.49972 524.0622 5947.0504 -825.8422 0 491700 -825.87772 -825.87772 -43.666629 -60.926903 -20.011698 -50.061286 -825.87772 0 491800 -825.87939 -825.87939 -17.96015 -14.657762 -20.473125 -18.749563 -825.87939 0 491900 -825.87941 -825.87941 -2.0213444 -3.2556591 -1.8627587 -0.94561546 -825.87941 0 492000 -825.87942 -825.87942 -1.6804658 -2.2950965 -0.58110944 -2.1651915 -825.87942 0 492100 -825.87942 -825.87942 -0.021469937 0.075189376 -0.040004099 -0.099595087 -825.87942 0 492200 -825.87942 -825.87942 0.019160885 0.027104699 0.0042101058 0.026167851 -825.87942 0 492300 -825.87942 -825.87942 0.0029236248 0.00089034019 0.0090029354 -0.0011224013 -825.87942 0 492400 -825.87942 -825.87942 0.0001827243 0.00017627521 0.00020810307 0.00016379462 -825.87942 0 492500 -825.87942 -825.87942 -6.9685355e-07 -6.2887638e-07 -1.7201135e-06 2.5842922e-07 -825.87942 0 492538 -825.87942 -825.87942 -2.6295139e-08 -5.7274633e-08 -3.8880029e-08 1.7269244e-08 -825.87942 0 Loop time of 3.66008 on 1 procs for 881 steps with 116 atoms 42.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.842195537 -825.879416224 -825.879416224 Force two-norm initial, final = 7.31669 1.53612e-10 Force max component initial, final = 6.99034 6.73551e-11 Final line search alpha, max atom move = 1 6.73551e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8216 | 2.8216 | 2.8216 | 0.0 | 77.09 Neigh | 0.37998 | 0.37998 | 0.37998 | 0.0 | 10.38 Comm | 0.15075 | 0.15075 | 0.15075 | 0.0 | 4.12 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.03 Other | | 0.3065 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 151 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492538 -825.49501 -825.49501 1701.4028 -524.36292 451.77615 5176.7952 -825.49501 0 492600 -825.52223 -825.52223 -258.25455 -254.99001 -141.43545 -378.33819 -825.52223 0 492700 -825.52338 -825.52338 4.9683271 5.6871574 4.4949508 4.7228731 -825.52338 0 492800 -825.52339 -825.52339 -1.7210755 -1.2140639 -0.77018415 -3.1789785 -825.52339 0 492900 -825.52339 -825.52339 0.082512088 -0.38030524 0.59940575 0.028435752 -825.52339 0 493000 -825.52339 -825.52339 0.53077347 0.60806603 0.59105614 0.39319824 -825.52339 0 493100 -825.52339 -825.52339 0.07173366 0.079920256 0.083304898 0.051975826 -825.52339 0 493200 -825.52339 -825.52339 -0.069970488 -0.06251467 -0.17623003 0.028833238 -825.52339 0 493230 -825.52339 -825.52339 0.11466153 0.12972954 0.10663099 0.10762407 -825.52339 0 Loop time of 2.62763 on 1 procs for 692 steps with 116 atoms 45.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.495011108 -825.523393745 -825.523393745 Force two-norm initial, final = 6.36903 0.000261935 Force max component initial, final = 6.08741 0.000152614 Final line search alpha, max atom move = 1 0.000152614 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9738 | 1.9738 | 1.9738 | 0.0 | 75.12 Neigh | 0.36884 | 0.36884 | 0.36884 | 0.0 | 14.04 Comm | 0.10211 | 0.10211 | 0.10211 | 0.0 | 3.89 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.03 Other | | 0.1819 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 154 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 : 493230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493230 -825.21044 -825.21044 1385.0944 -481.10164 356.56069 4279.824 -825.21044 0 493300 -825.22951 -825.22951 -169.97288 -67.253654 -280.95076 -161.71421 -825.22951 0 493400 -825.22998 -825.22998 7.8856486 20.716849 -12.414005 15.354102 -825.22998 0 493500 -825.22999 -825.22999 2.1798045 14.956988 -2.2783207 -6.139254 -825.22999 0 493600 -825.22999 -825.22999 0.24580246 0.36618774 0.21855569 0.15266395 -825.22999 0 493700 -825.22999 -825.22999 -0.090448497 -0.12849737 -0.048596486 -0.094251636 -825.22999 0 493800 -825.22999 -825.22999 -0.0010780985 0.00056046655 -0.0025984664 -0.0011962957 -825.22999 0 493900 -825.22999 -825.22999 -3.0992382e-06 -1.0810407e-05 -1.689447e-07 1.6816372e-06 -825.22999 0 493925 -825.22999 -825.22999 4.2122337e-08 7.550416e-07 1.5500108e-07 -7.8367567e-07 -825.22999 0 Loop time of 2.51488 on 1 procs for 695 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.210440605 -825.22998762 -825.22998762 Force two-norm initial, final = 5.26838 2.18457e-09 Force max component initial, final = 5.03448 9.21849e-10 Final line search alpha, max atom move = 1 9.21849e-10 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7227 | 1.7227 | 1.7227 | 0.0 | 68.50 Neigh | 0.40105 | 0.40105 | 0.40105 | 0.0 | 15.95 Comm | 0.096257 | 0.096257 | 0.096257 | 0.0 | 3.83 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.03 Other | | 0.2939 | | | 11.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 160 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493925 -824.98979 -824.98979 1100.4314 -375.63731 285.40256 3391.5289 -824.98979 0 494000 -825.00172 -825.00172 -56.813864 -139.02481 -42.284696 10.86791 -825.00172 0 494100 -825.00188 -825.00188 19.872167 25.094739 12.351002 22.17076 -825.00188 0 494200 -825.00189 -825.00189 -3.8846427 -9.807394 1.8474126 -3.6939467 -825.00189 0 494300 -825.00189 -825.00189 -0.024388436 -0.15002403 0.16628637 -0.08942765 -825.00189 0 494400 -825.00189 -825.00189 -0.0032800759 -0.0040083601 -0.0047367887 -0.0010950788 -825.00189 0 494500 -825.00189 -825.00189 0.0001345215 0.00021548366 0.0017889183 -0.0016008374 -825.00189 0 494600 -825.00189 -825.00189 7.2795981e-06 5.9203481e-06 7.1439994e-06 8.7744468e-06 -825.00189 0 494700 -825.00189 -825.00189 3.5485172e-08 -1.9279296e-08 8.0456646e-08 4.5278167e-08 -825.00189 0 494800 -825.00189 -825.00189 2.4287833e-07 8.2215766e-07 1.427803e-07 -2.3630297e-07 -825.00189 0 494881 -825.00189 -825.00189 1.7491242e-08 1.3727938e-08 1.3825204e-08 2.4920584e-08 -825.00189 0 Loop time of 3.28878 on 1 procs for 956 steps with 116 atoms 47.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.989789722 -825.001888148 -825.001888148 Force two-norm initial, final = 4.16904 5.414e-11 Force max component initial, final = 3.99077 2.93235e-11 Final line search alpha, max atom move = 1 2.93235e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4984 | 2.4984 | 2.4984 | 0.0 | 75.97 Neigh | 0.29732 | 0.29732 | 0.29732 | 0.0 | 9.04 Comm | 0.072069 | 0.072069 | 0.072069 | 0.0 | 2.19 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.03 Other | | 0.4197 | | | 12.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 138 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 : 494881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494881 -824.83283 -824.83283 747.06045 -312.68993 190.84528 2363.026 -824.83283 0 494900 -824.83823 -824.83823 97.215874 102.19731 111.29543 78.154884 -824.83823 0 495000 -824.83891 -824.83891 -73.170934 -80.489265 -9.8902402 -129.1333 -824.83891 0 495100 -824.83895 -824.83895 -19.760159 -27.035838 -0.15945768 -32.085182 -824.83895 0 495200 -824.83895 -824.83895 -4.2537058 -3.2001682 -5.3567806 -4.2041686 -824.83895 0 495300 -824.83895 -824.83895 -0.6244962 -0.4787854 -0.26828261 -1.1264206 -824.83895 0 495400 -824.83895 -824.83895 -0.32986439 -0.055515204 -1.0271274 0.093049401 -824.83895 0 495500 -824.83895 -824.83895 0.0065185434 -0.51555282 0.11950886 0.41559959 -824.83895 0 495600 -824.83895 -824.83895 -0.12094129 -0.10830844 -0.1050485 -0.14946693 -824.83895 0 495700 -824.83895 -824.83895 -0.00055500399 -0.00073556023 -0.00048229919 -0.00044715254 -824.83895 0 495800 -824.83895 -824.83895 2.9259305e-06 -1.0221291e-06 1.1746626e-06 8.625258e-06 -824.83895 0 495855 -824.83895 -824.83895 -2.2331647e-07 2.8676945e-07 -1.0253577e-06 6.863881e-08 -824.83895 0 Loop time of 3.6117 on 1 procs for 974 steps with 116 atoms 45.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.832827117 -824.838949595 -824.838949595 Force two-norm initial, final = 2.91408 1.26035e-09 Force max component initial, final = 2.78123 1.20701e-09 Final line search alpha, max atom move = 1 1.20701e-09 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.79 | 2.79 | 2.79 | 0.0 | 77.25 Neigh | 0.25056 | 0.25056 | 0.25056 | 0.0 | 6.94 Comm | 0.13825 | 0.13825 | 0.13825 | 0.0 | 3.83 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0010986 | 0.0010986 | 0.0010986 | 0.0 | 0.03 Other | | 0.4315 | | | 11.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 159 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495855 -824.73884 -824.73884 478.90876 -131.83779 124.78049 1443.7836 -824.73884 0 495900 -824.74102 -824.74102 30.882822 5.9264853 47.814311 38.90767 -824.74102 0 496000 -824.7411 -824.7411 -0.67800756 -1.4561767 -0.69693568 0.11908971 -824.7411 0 496100 -824.7411 -824.7411 -0.58707473 -0.52626945 -0.81377806 -0.42117666 -824.7411 0 496200 -824.7411 -824.7411 0.13471158 0.18164825 0.089349126 0.13313737 -824.7411 0 496300 -824.7411 -824.7411 0.0011321791 0.0064818731 -0.0083006023 0.0052152664 -824.7411 0 496400 -824.7411 -824.7411 3.2300833e-06 6.9808706e-06 -8.810928e-06 1.1520307e-05 -824.7411 0 496467 -824.7411 -824.7411 -8.9845987e-08 -2.6626609e-07 5.9166949e-07 -5.9494136e-07 -824.7411 0 Loop time of 2.23367 on 1 procs for 612 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 = -824.738836162 -824.74110415 -824.74110415 Force two-norm initial, final = 1.77179 1.09616e-09 Force max component initial, final = 1.6996 7.00356e-10 Final line search alpha, max atom move = 1 7.00356e-10 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6852 | 1.6852 | 1.6852 | 0.0 | 75.45 Neigh | 0.26812 | 0.26812 | 0.26812 | 0.0 | 12.00 Comm | 0.061756 | 0.061756 | 0.061756 | 0.0 | 2.76 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.012873 | 0.012873 | 0.012873 | 0.0 | 0.58 Other | | 0.2056 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59410 ave 59410 max 59410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59410 Ave neighs/atom = 512.155 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496467 -824.70704 -824.70704 162.04055 -59.227359 51.987684 493.36131 -824.70704 0 496500 -824.70729 -824.70729 -21.97767 -23.559696 8.7272966 -51.100611 -824.70729 0 496600 -824.70731 -824.70731 -2.5704911 0.34610918 -8.5280916 0.47050922 -824.70731 0 496700 -824.70731 -824.70731 0.71284322 0.74780027 1.3359627 0.054766699 -824.70731 0 496800 -824.70731 -824.70731 0.4573399 0.6709487 0.45914807 0.24192295 -824.70731 0 496900 -824.70731 -824.70731 0.13349753 0.51432919 -0.37865671 0.2648201 -824.70731 0 497000 -824.70731 -824.70731 0.14361178 0.19345548 0.18117561 0.056204257 -824.70731 0 497100 -824.70731 -824.70731 0.0089303347 0.046125997 -0.01517562 -0.0041593727 -824.70731 0 497200 -824.70731 -824.70731 0.17824596 0.055749738 -0.026312245 0.5053004 -824.70731 0 497300 -824.70731 -824.70731 -0.0027220954 -0.0028349876 -0.0024403676 -0.0028909311 -824.70731 0 497338 -824.70731 -824.70731 0.00010112293 0.00020547084 -4.6668571e-05 0.00014456653 -824.70731 0 Loop time of 2.75561 on 1 procs for 871 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 = -824.707041605 -824.707312925 -824.707312925 Force two-norm initial, final = 0.608249 3.05745e-07 Force max component initial, final = 0.580842 2.41914e-07 Final line search alpha, max atom move = 1 2.41914e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1901 | 2.1901 | 2.1901 | 0.0 | 79.48 Neigh | 0.14851 | 0.14851 | 0.14851 | 0.0 | 5.39 Comm | 0.14159 | 0.14159 | 0.14159 | 0.0 | 5.14 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00095558 | 0.00095558 | 0.00095558 | 0.0 | 0.03 Other | | 0.2742 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 497338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497338 -824.73752 -824.73752 -147.50172 43.738682 -39.2245 -447.01936 -824.73752 0 497400 -824.73772 -824.73772 -7.8931058 1.4301646 -10.905032 -14.20445 -824.73772 0 497500 -824.73773 -824.73773 0.4809684 1.2674981 -0.25344235 0.42884942 -824.73773 0 497600 -824.73773 -824.73773 0.52766885 0.71417179 0.17898504 0.68984971 -824.73773 0 497700 -824.73773 -824.73773 -0.028517193 -0.076245212 0.17138021 -0.18068658 -824.73773 0 497800 -824.73773 -824.73773 0.066883309 0.15526151 0.067921645 -0.022533228 -824.73773 0 497900 -824.73773 -824.73773 0.053261436 0.021011946 0.089086309 0.049686052 -824.73773 0 498000 -824.73773 -824.73773 0.063081854 0.023926831 0.064500559 0.10081817 -824.73773 0 498100 -824.73773 -824.73773 0.0071781151 0.0067056651 0.0065659118 0.0082627683 -824.73773 0 498200 -824.73773 -824.73773 9.1558072e-07 -1.09522e-05 3.3861812e-06 1.0312761e-05 -824.73773 0 498221 -824.73773 -824.73773 6.0116717e-06 -2.8990701e-06 3.3042312e-05 -1.2108227e-05 -824.73773 0 Loop time of 3.68517 on 1 procs for 883 steps with 116 atoms 41.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.737517599 -824.737729774 -824.737729774 Force two-norm initial, final = 0.547451 4.21067e-08 Force max component initial, final = 0.526303 3.89014e-08 Final line search alpha, max atom move = 1 3.89014e-08 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0211 | 3.0211 | 3.0211 | 0.0 | 81.98 Neigh | 0.22003 | 0.22003 | 0.22003 | 0.0 | 5.97 Comm | 0.093273 | 0.093273 | 0.093273 | 0.0 | 2.53 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.03 Other | | 0.3494 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 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 : 498221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498221 -824.83025 -824.83025 -409.27718 176.7933 -104.85348 -1299.7714 -824.83025 0 498300 -824.83219 -824.83219 -4.695328 3.2163803 -2.6059335 -14.696431 -824.83219 0 498400 -824.83223 -824.83223 -2.2785051 3.1084634 0.56397439 -10.507953 -824.83223 0 498500 -824.83223 -824.83223 0.8017764 0.52274008 1.6304871 0.25210202 -824.83223 0 498600 -824.83223 -824.83223 0.10086953 -0.015249727 0.31675534 0.0011029896 -824.83223 0 498700 -824.83223 -824.83223 -0.11287139 -0.044077697 -0.32733361 0.032797128 -824.83223 0 498800 -824.83223 -824.83223 -0.0074731026 0.0078154173 -0.028592317 -0.0016424085 -824.83223 0 498900 -824.83223 -824.83223 -0.0027353814 0.0014656603 -0.006918051 -0.0027537535 -824.83223 0 499000 -824.83223 -824.83223 -2.4507791e-05 -0.00013558814 -0.00017766401 0.00023972878 -824.83223 0 499100 -824.83223 -824.83223 -1.8598152e-08 -3.7513949e-06 5.4957694e-06 -1.800169e-06 -824.83223 0 499185 -824.83223 -824.83223 -5.5074515e-08 -7.6821067e-08 -3.5010492e-07 2.6170244e-07 -824.83223 0 Loop time of 4.2547 on 1 procs for 964 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.830248293 -824.832229252 -824.832229252 Force two-norm initial, final = 1.6033 5.28429e-10 Force max component initial, final = 1.53025 4.12147e-10 Final line search alpha, max atom move = 1 4.12147e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4132 | 3.4132 | 3.4132 | 0.0 | 80.22 Neigh | 0.39949 | 0.39949 | 0.39949 | 0.0 | 9.39 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 2.48 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.01 Modify | 0.0011227 | 0.0011227 | 0.0011227 | 0.0 | 0.03 Other | | 0.3349 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 499185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499185 -824.98574 -824.98574 -709.0798 254.4303 -194.15849 -2187.5112 -824.98574 0 499200 -824.99051 -824.99051 -50.65569 -45.715746 -45.779484 -60.47184 -824.99051 0 499300 -824.99134 -824.99134 -8.5565318 -8.6477612 -14.533688 -2.4881467 -824.99134 0 499400 -824.99135 -824.99135 1.764686 3.121681 -0.88083871 3.0532158 -824.99135 0 499500 -824.99135 -824.99135 0.3865404 0.79170017 0.66752898 -0.29960795 -824.99135 0 499600 -824.99135 -824.99135 0.28693583 0.79143085 -0.17843983 0.24781648 -824.99135 0 499700 -824.99135 -824.99135 0.57442076 -0.60179199 1.2371953 1.0878589 -824.99135 0 499800 -824.99135 -824.99135 0.12922776 -0.066108321 0.19389541 0.25989618 -824.99135 0 499900 -824.99135 -824.99135 -0.017139582 -0.027847451 -0.024717987 0.0011466924 -824.99135 0 500000 -824.99135 -824.99135 -1.4161142e-05 0.007444967 -0.0033969473 -0.0040905031 -824.99135 0 500100 -824.99135 -824.99135 -5.6915013e-05 0.00011550825 -7.785229e-06 -0.00027846806 -824.99135 0 500200 -824.99135 -824.99135 -3.8272862e-07 -3.0550059e-07 -8.2939519e-07 -1.3290069e-08 -824.99135 0 500300 -824.99135 -824.99135 -1.2914527e-08 3.8795842e-07 9.3174735e-08 -5.1987674e-07 -824.99135 0 500400 -824.99135 -824.99135 -3.2755125e-08 -2.7314979e-08 -5.5584615e-08 -1.536578e-08 -824.99135 0 500496 -824.99135 -824.99135 -5.5238104e-09 -1.7866062e-08 1.3646168e-09 -6.9986428e-11 -824.99135 0 Loop time of 5.54854 on 1 procs for 1311 steps with 116 atoms 40.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.985736039 -824.991350217 -824.991350217 Force two-norm initial, final = 2.69166 2.30503e-11 Force max component initial, final = 2.57514 2.10278e-11 Final line search alpha, max atom move = 1 2.10278e-11 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3268 | 4.3268 | 4.3268 | 0.0 | 77.98 Neigh | 0.46003 | 0.46003 | 0.46003 | 0.0 | 8.29 Comm | 0.18632 | 0.18632 | 0.18632 | 0.0 | 3.36 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.01 Modify | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.03 Other | | 0.5734 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 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 : 500496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500496 -825.2047 -825.2047 -966.26766 331.54719 -244.1825 -2986.1677 -825.2047 0 500500 -825.21069 -825.21069 588.15273 1145.4511 2396.0409 -1777.0338 -825.21069 0 500600 -825.21546 -825.21546 -73.188969 -91.098295 26.120416 -154.58903 -825.21546 0 500700 -825.21557 -825.21557 -27.200696 -10.698533 -77.054285 6.1507308 -825.21557 0 500800 -825.21557 -825.21557 1.4635549 1.6456515 3.398619 -0.65360592 -825.21557 0 500900 -825.21557 -825.21557 -0.56099349 -0.7508723 -0.63657076 -0.29553741 -825.21557 0 501000 -825.21557 -825.21557 0.43466327 1.0062037 0.39513325 -0.097347143 -825.21557 0 501100 -825.21557 -825.21557 -0.19637834 -0.31361703 -0.06293044 -0.21258755 -825.21557 0 501200 -825.21557 -825.21557 0.71694539 2.5309437 0.90873059 -1.2888381 -825.21557 0 501300 -825.21557 -825.21557 0.067892355 0.040107574 0.11913665 0.044432839 -825.21557 0 501400 -825.21557 -825.21557 0.0277303 -0.018394897 0.055782729 0.045803069 -825.21557 0 501500 -825.21557 -825.21557 0.043855185 -0.00095951942 0.070991132 0.061533942 -825.21557 0 501600 -825.21557 -825.21557 -0.001607554 -0.0028255099 8.7011198e-05 -0.0020841633 -825.21557 0 501700 -825.21557 -825.21557 1.2787217e-07 -1.5581334e-07 3.0757138e-07 2.3185847e-07 -825.21557 0 501797 -825.21557 -825.21557 2.499296e-09 2.6559239e-10 1.121067e-08 -3.9783741e-09 -825.21557 0 Loop time of 5.7974 on 1 procs for 1301 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.204697202 -825.215574727 -825.215574727 Force two-norm initial, final = 3.67331 1.51669e-11 Force max component initial, final = 3.5147 1.3192e-11 Final line search alpha, max atom move = 1 1.3192e-11 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4664 | 4.4664 | 4.4664 | 0.0 | 77.04 Neigh | 0.46734 | 0.46734 | 0.46734 | 0.0 | 8.06 Comm | 0.2533 | 0.2533 | 0.2533 | 0.0 | 4.37 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.01 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.03 Other | | 0.6084 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59599 ave 59599 max 59599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59599 Ave neighs/atom = 513.784 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501797 -825.48763 -825.48763 -1234.947 380.85097 -315.82883 -3769.8633 -825.48763 0 501800 -825.48993 -825.48993 376.4834 -2255.2339 -296.63952 3681.3236 -825.48993 0 501900 -825.50501 -825.50501 21.107317 27.7532 33.961958 1.6067921 -825.50501 0 502000 -825.50523 -825.50523 -7.6162726 14.723562 -5.6558216 -31.916558 -825.50523 0 502100 -825.50524 -825.50524 0.096772862 0.38637068 -0.36558881 0.26953672 -825.50524 0 502200 -825.50524 -825.50524 -0.19918467 -0.042883924 0.10094773 -0.65561781 -825.50524 0 502300 -825.50524 -825.50524 -0.089125242 -0.073641444 0.060535768 -0.25427005 -825.50524 0 502400 -825.50524 -825.50524 -0.031352504 -0.049625741 0.035443202 -0.079874974 -825.50524 0 502500 -825.50524 -825.50524 -0.0036279132 -0.011115029 0.001658991 -0.0014277015 -825.50524 0 502600 -825.50524 -825.50524 -3.0767462e-07 2.4155648e-06 3.1803851e-06 -6.5189737e-06 -825.50524 0 502700 -825.50524 -825.50524 1.377132e-07 5.0474038e-07 -1.8297869e-07 9.1377922e-08 -825.50524 0 502702 -825.50524 -825.50524 7.4052951e-09 -2.0562632e-09 1.5854015e-08 8.4181336e-09 -825.50524 0 Loop time of 3.53137 on 1 procs for 905 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.48763414 -825.505237674 -825.505237674 Force two-norm initial, final = 4.63388 7.94815e-11 Force max component initial, final = 4.43603 1.86505e-11 Final line search alpha, max atom move = 1 1.86505e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6121 | 2.6121 | 2.6121 | 0.0 | 73.97 Neigh | 0.46953 | 0.46953 | 0.46953 | 0.0 | 13.30 Comm | 0.15421 | 0.15421 | 0.15421 | 0.0 | 4.37 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.03 Other | | 0.2943 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 194 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502702 -825.83255 -825.83255 -1459.4753 459.78448 -377.71089 -4460.4996 -825.83255 0 502800 -825.85743 -825.85743 -24.467377 -10.285834 -16.78612 -46.330176 -825.85743 0 502900 -825.85779 -825.85779 -4.2083801 -3.3976636 -6.1798579 -3.0476187 -825.85779 0 503000 -825.85779 -825.85779 -0.31053687 4.1834034 -1.6923162 -3.4226978 -825.85779 0 503100 -825.8578 -825.8578 -0.2167121 -0.54174956 1.3886662 -1.497053 -825.8578 0 503200 -825.8578 -825.8578 -0.02659063 0.00021827596 -0.020204777 -0.059785387 -825.8578 0 503300 -825.8578 -825.8578 -0.0075343016 -0.018008128 0.017593244 -0.022188021 -825.8578 0 503400 -825.8578 -825.8578 -0.040998906 -0.024749966 -0.064962205 -0.033284546 -825.8578 0 503500 -825.8578 -825.8578 0.0002807216 0.00040778895 0.00033425762 0.00010011822 -825.8578 0 503600 -825.8578 -825.8578 2.2781368e-08 1.5968976e-07 3.8969531e-09 -9.5242611e-08 -825.8578 0 503700 -825.8578 -825.8578 -2.8376845e-08 -4.6978828e-08 -1.8531584e-08 -1.9620123e-08 -825.8578 0 503708 -825.8578 -825.8578 1.1316381e-08 -1.2454329e-08 2.8158848e-08 1.8244623e-08 -825.8578 0 Loop time of 3.73736 on 1 procs for 1006 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 = -825.83255013 -825.857795512 -825.857795512 Force two-norm initial, final = 5.48613 4.34579e-11 Force max component initial, final = 5.24712 3.31143e-11 Final line search alpha, max atom move = 1 3.31143e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8897 | 2.8897 | 2.8897 | 0.0 | 77.32 Neigh | 0.39288 | 0.39288 | 0.39288 | 0.0 | 10.51 Comm | 0.13289 | 0.13289 | 0.13289 | 0.0 | 3.56 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.03 Other | | 0.3204 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 180 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 : 503708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503708 -826.23329 -826.23329 -1640.7536 502.03914 -416.53407 -5007.7658 -826.23329 0 503800 -826.26537 -826.26537 79.465804 26.09288 13.032529 199.272 -826.26537 0 503900 -826.26605 -826.26605 -5.9463151 -4.9400948 -9.1650766 -3.7337739 -826.26605 0 504000 -826.26606 -826.26606 -0.47357886 -0.87292114 -1.5061263 0.95831087 -826.26606 0 504100 -826.26606 -826.26606 -1.952231 0.67686198 -3.1272943 -3.4062608 -826.26606 0 504200 -826.26606 -826.26606 -0.032098875 0.005253675 -0.094897057 -0.0066532417 -826.26606 0 504300 -826.26606 -826.26606 -0.0052364645 0.0055850844 -0.0094006864 -0.011893792 -826.26606 0 504400 -826.26606 -826.26606 -0.006008948 0.0013145649 -0.0023829236 -0.016958485 -826.26606 0 504500 -826.26606 -826.26606 1.014724e-05 5.3755449e-05 -3.7168068e-05 1.385434e-05 -826.26606 0 504600 -826.26606 -826.26606 3.078496e-09 -8.7121158e-09 8.1678385e-08 -6.3730781e-08 -826.26606 0 504687 -826.26606 -826.26606 -1.5426973e-08 -2.5877676e-08 -2.227249e-08 1.8692483e-09 -826.26606 0 Loop time of 3.47198 on 1 procs for 979 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 = -826.233290352 -826.266056775 -826.266056775 Force two-norm initial, final = 6.1607 4.47693e-11 Force max component initial, final = 5.8888 3.04158e-11 Final line search alpha, max atom move = 1 3.04158e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7508 | 2.7508 | 2.7508 | 0.0 | 79.23 Neigh | 0.26959 | 0.26959 | 0.26959 | 0.0 | 7.76 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 3.18 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.03 Other | | 0.3396 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 139 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 : 504687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504687 -826.67655 -826.67655 -1785.6843 506.49023 -442.14645 -5421.3967 -826.67655 0 504700 -826.70819 -826.70819 -92.956364 619.98567 239.5851 -1138.4399 -826.70819 0 504800 -826.71509 -826.71509 -0.62424612 7.2993655 -8.8924048 -0.27969904 -826.71509 0 504900 -826.71519 -826.71519 -0.40936644 0.54694081 -6.2903447 4.5153046 -826.71519 0 505000 -826.71519 -826.71519 7.9984103 5.2312769 14.751748 4.0122059 -826.71519 0 505100 -826.7152 -826.7152 0.9496959 2.2358541 2.2478463 -1.6346128 -826.7152 0 505200 -826.7152 -826.7152 0.11816703 0.077027642 0.11088118 0.16659226 -826.7152 0 505300 -826.7152 -826.7152 -0.057744756 -0.28363307 -0.32224506 0.43264386 -826.7152 0 505400 -826.7152 -826.7152 -0.43902737 -0.44872407 -0.31213669 -0.55622136 -826.7152 0 505500 -826.7152 -826.7152 -0.00028647986 0.0053266537 -0.0031947459 -0.0029913473 -826.7152 0 505600 -826.7152 -826.7152 -1.8274603e-05 4.4026563e-05 -6.0823805e-05 -3.8026567e-05 -826.7152 0 505700 -826.7152 -826.7152 -4.4172493e-08 1.2873193e-07 4.482263e-08 -3.0607204e-07 -826.7152 0 505725 -826.7152 -826.7152 -6.2428136e-08 -7.4083535e-08 -1.1162592e-07 -1.5749488e-09 -826.7152 0 Loop time of 2.21527 on 1 procs for 1038 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 = -826.676553377 -826.715195032 -826.715195032 Force two-norm initial, final = 6.66278 2.11307e-10 Force max component initial, final = 6.37266 1.31165e-10 Final line search alpha, max atom move = 1 1.31165e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7363 | 1.7363 | 1.7363 | 0.0 | 78.38 Neigh | 0.19567 | 0.19567 | 0.19567 | 0.0 | 8.83 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 4.69 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.05 Other | | 0.1781 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505725 -827.13602 -827.13602 -1848.3633 451.5434 -544.2381 -5452.3953 -827.13602 0 505800 -827.17481 -827.17481 81.36518 -150.48165 302.25285 92.32434 -827.17481 0 505900 -827.17575 -827.17575 15.196902 31.989988 1.1214066 12.479313 -827.17575 0 506000 -827.17577 -827.17577 6.5894506 8.8643754 3.6061789 7.2977974 -827.17577 0 506100 -827.17577 -827.17577 0.80347642 4.500086 -7.5425999 5.4529432 -827.17577 0 506200 -827.17578 -827.17578 -0.91294792 -0.88560735 2.1049692 -3.9582056 -827.17578 0 506300 -827.17578 -827.17578 0.45509051 -1.0485186 1.3234499 1.0903403 -827.17578 0 506400 -827.17578 -827.17578 -0.19679687 -0.37230988 -0.56143232 0.34335161 -827.17578 0 506445 -827.17578 -827.17578 0.083153034 0.23771565 0.040190637 -0.028447181 -827.17578 0 Loop time of 1.96442 on 1 procs for 720 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 = -827.136021711 -827.17577606 -827.17577606 Force two-norm initial, final = 6.70815 0.000384873 Force max component initial, final = 6.40638 0.000279153 Final line search alpha, max atom move = 1 0.000279153 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.485 | 1.485 | 1.485 | 0.0 | 75.60 Neigh | 0.24502 | 0.24502 | 0.24502 | 0.0 | 12.47 Comm | 0.054538 | 0.054538 | 0.054538 | 0.0 | 2.78 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.04 Other | | 0.1789 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 224 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506445 -827.56542 -827.56542 -1648.8932 428.62009 -476.52521 -4898.7745 -827.56542 0 506500 -827.59691 -827.59691 -304.83345 -341.9275 -472.6515 -99.921343 -827.59691 0 506600 -827.5983 -827.5983 -3.9018446 -32.622153 9.31673 11.599889 -827.5983 0 506700 -827.59836 -827.59836 0.52916382 -1.8836029 5.6888539 -2.2177596 -827.59836 0 506800 -827.59836 -827.59836 -3.1644091 -0.82330343 -5.6417532 -3.0281706 -827.59836 0 506900 -827.59836 -827.59836 -0.43593135 -0.017306456 0.81091161 -2.1013992 -827.59836 0 507000 -827.59836 -827.59836 0.060433058 0.30895638 -0.059458597 -0.068198615 -827.59836 0 507100 -827.59836 -827.59836 -0.10788079 -0.35609026 0.46635303 -0.43390513 -827.59836 0 507200 -827.59836 -827.59836 0.034176304 0.033371974 0.042752378 0.026404559 -827.59836 0 507300 -827.59836 -827.59836 0.00061284379 0.00026101496 0.00068436811 0.00089314831 -827.59836 0 507400 -827.59836 -827.59836 0.00019060499 0.00023257287 0.00011253863 0.00022670347 -827.59836 0 507500 -827.59836 -827.59836 -2.426776e-07 -0.00010346108 0.00012370923 -2.0976183e-05 -827.59836 0 507600 -827.59836 -827.59836 -3.2194476e-08 -2.4643929e-08 -2.4447882e-08 -4.7491618e-08 -827.59836 0 507628 -827.59836 -827.59836 1.7969067e-08 1.4544133e-08 1.1807506e-08 2.7555563e-08 -827.59836 0 Loop time of 2.91923 on 1 procs for 1183 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 = -827.565418994 -827.598360484 -827.598360484 Force two-norm initial, final = 6.03492 4.31467e-11 Force max component initial, final = 5.75347 3.23655e-11 Final line search alpha, max atom move = 1 3.23655e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.082 | 2.082 | 2.082 | 0.0 | 71.32 Neigh | 0.42264 | 0.42264 | 0.42264 | 0.0 | 14.48 Comm | 0.12706 | 0.12706 | 0.12706 | 0.0 | 4.35 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.04 Other | | 0.2859 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 200 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507628 -827.89725 -827.89725 -1248.256 317.62998 -376.06482 -3686.333 -827.89725 0 507700 -827.91535 -827.91535 -32.848557 -83.259335 -27.256121 11.969785 -827.91535 0 507800 -827.91574 -827.91574 11.351131 17.19457 17.831837 -0.97301359 -827.91574 0 507900 -827.91576 -827.91576 -0.36701458 -1.2609602 1.1706844 -1.0107679 -827.91576 0 508000 -827.91576 -827.91576 -0.099390658 0.010205942 -0.066022859 -0.24235506 -827.91576 0 508100 -827.91576 -827.91576 -0.089656374 -0.10136693 -0.11362773 -0.053974463 -827.91576 0 508200 -827.91576 -827.91576 -0.0023349376 0.0027697147 -0.02492375 0.015149223 -827.91576 0 508300 -827.91576 -827.91576 -0.0006751336 -2.0832184e-05 -0.00054456175 -0.0014600069 -827.91576 0 508400 -827.91576 -827.91576 2.5066587e-07 4.8900208e-07 5.559232e-07 -2.9292766e-07 -827.91576 0 508432 -827.91576 -827.91576 3.5103382e-07 2.0245266e-06 -1.817199e-06 8.4577379e-07 -827.91576 0 Loop time of 1.80637 on 1 procs for 804 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 = -827.897246671 -827.915756463 -827.915756463 Force two-norm initial, final = 4.54539 3.35905e-09 Force max component initial, final = 4.32788 2.37594e-09 Final line search alpha, max atom move = 1 2.37594e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2151 | 1.2151 | 1.2151 | 0.0 | 67.27 Neigh | 0.30361 | 0.30361 | 0.30361 | 0.0 | 16.81 Comm | 0.09222 | 0.09222 | 0.09222 | 0.0 | 5.11 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.011161 | 0.011161 | 0.011161 | 0.0 | 0.62 Other | | 0.1841 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 171 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508432 -828.05366 -828.05366 -577.23324 166.17269 -202.10544 -1695.767 -828.05366 0 508500 -828.05733 -828.05733 48.873843 23.077956 19.597304 103.94627 -828.05733 0 508600 -828.05745 -828.05745 -1.9352662 -5.6815127 -0.39082875 0.26654298 -828.05745 0 508700 -828.05746 -828.05746 -1.2219946 0.89967677 -2.4433391 -2.1223214 -828.05746 0 508800 -828.05746 -828.05746 0.0028476972 0.093223103 -0.056689601 -0.027990411 -828.05746 0 508900 -828.05746 -828.05746 2.3183857e-05 -1.7929551e-05 5.0008189e-05 3.7472932e-05 -828.05746 0 509000 -828.05746 -828.05746 5.2688177e-07 -1.5550382e-06 -6.6173296e-07 3.7974165e-06 -828.05746 0 509100 -828.05746 -828.05746 3.0722787e-08 2.8984713e-08 4.2189565e-08 2.0994082e-08 -828.05746 0 509112 -828.05746 -828.05746 -4.6722106e-09 5.3609808e-10 -1.3999797e-08 -5.5293282e-10 -828.05746 0 Loop time of 1.41276 on 1 procs for 680 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 = -828.05366049 -828.057455227 -828.057455227 Force two-norm initial, final = 2.09664 2.40135e-11 Force max component initial, final = 1.99036 1.64306e-11 Final line search alpha, max atom move = 1 1.64306e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 77.04 Neigh | 0.16111 | 0.16111 | 0.16111 | 0.0 | 11.40 Comm | 0.057286 | 0.057286 | 0.057286 | 0.0 | 4.05 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.05 Other | | 0.105 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 128 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509112 -827.98411 -827.98411 316.27421 16.125027 42.004552 890.69306 -827.98411 0 509200 -827.98508 -827.98508 -2.4467478 -2.4949531 -2.541934 -2.3033565 -827.98508 0 509300 -827.98509 -827.98509 0.045396934 0.019573166 0.22803521 -0.11141758 -827.98509 0 509400 -827.98509 -827.98509 -0.38172496 0.59304757 -0.632921 -1.1053014 -827.98509 0 509500 -827.98509 -827.98509 -0.024295352 0.027930627 -0.11484494 0.014028255 -827.98509 0 509600 -827.98509 -827.98509 -0.0087734592 -0.0046501883 -0.0094945139 -0.012175675 -827.98509 0 509700 -827.98509 -827.98509 -0.0024005112 -0.0039698681 -0.001070562 -0.0021611034 -827.98509 0 509800 -827.98509 -827.98509 -0.0030173207 -0.0036009965 0.00025966626 -0.0057106318 -827.98509 0 509900 -827.98509 -827.98509 4.3937328e-06 9.5435601e-06 1.1523362e-05 -7.8857231e-06 -827.98509 0 510000 -827.98509 -827.98509 9.171459e-09 1.8580609e-08 2.9801728e-09 5.9535956e-09 -827.98509 0 510017 -827.98509 -827.98509 8.200904e-09 7.175283e-09 1.6155938e-08 1.2714912e-09 -827.98509 0 Loop time of 1.51729 on 1 procs for 905 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 = -827.984109862 -827.985092694 -827.985092694 Force two-norm initial, final = 1.08992 3.39643e-11 Force max component initial, final = 1.04531 1.89615e-11 Final line search alpha, max atom move = 1 1.89615e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2332 | 1.2332 | 1.2332 | 0.0 | 81.28 Neigh | 0.093212 | 0.093212 | 0.093212 | 0.0 | 6.14 Comm | 0.052753 | 0.052753 | 0.052753 | 0.0 | 3.48 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.06 Other | | 0.137 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 510017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510017 -827.70238 -827.70238 1161.2308 -211.58965 271.52059 3423.7614 -827.70238 0 510100 -827.71633 -827.71633 -59.627996 -37.376139 -154.03237 12.524522 -827.71633 0 510200 -827.71649 -827.71649 0.44168666 -0.002584127 -0.0092115458 1.3368557 -827.71649 0 510300 -827.71649 -827.71649 -1.4890802 -2.5749605 1.0857305 -2.9780105 -827.71649 0 510400 -827.7165 -827.7165 -0.55640456 -0.27145319 -0.48955235 -0.90820815 -827.7165 0 510500 -827.7165 -827.7165 0.39605655 -0.092635158 0.85816828 0.42263654 -827.7165 0 510600 -827.7165 -827.7165 0.084430825 0.56391967 -0.37725411 0.066626915 -827.7165 0 510700 -827.7165 -827.7165 0.15803181 -0.65323893 0.38075908 0.74657528 -827.7165 0 510800 -827.7165 -827.7165 0.0049418287 -0.0051450843 -0.023347155 0.043317726 -827.7165 0 510900 -827.7165 -827.7165 -5.8346954e-05 0.00031858672 -0.00013065202 -0.00036297556 -827.7165 0 511000 -827.7165 -827.7165 -1.4819566e-05 -4.4973602e-06 -2.06102e-05 -1.9351137e-05 -827.7165 0 511037 -827.7165 -827.7165 8.4443659e-09 -8.6259036e-08 -1.1434695e-07 2.2593909e-07 -827.7165 0 Loop time of 2.18153 on 1 procs for 1020 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 = -827.702375526 -827.716495358 -827.716495358 Force two-norm initial, final = 4.20853 4.48076e-10 Force max component initial, final = 4.01833 2.65161e-10 Final line search alpha, max atom move = 1 2.65161e-10 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7391 | 1.7391 | 1.7391 | 0.0 | 79.72 Neigh | 0.18794 | 0.18794 | 0.18794 | 0.0 | 8.61 Comm | 0.065476 | 0.065476 | 0.065476 | 0.0 | 3.00 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.05 Other | | 0.1878 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 168 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511037 -827.28142 -827.28142 1824.713 -384.98658 453.66513 5405.4605 -827.28142 0 511100 -827.31346 -827.31346 -91.230199 -54.969943 -190.58069 -28.139964 -827.31346 0 511200 -827.31422 -827.31422 12.514299 24.163459 20.563647 -7.1842078 -827.31422 0 511300 -827.31424 -827.31424 -4.3578866 -7.779258 2.0423346 -7.3367363 -827.31424 0 511400 -827.31424 -827.31424 -4.2258959 -5.3007343 -2.5208415 -4.8561119 -827.31424 0 511500 -827.31424 -827.31424 -0.099372163 -0.063612204 0.11428414 -0.34878843 -827.31424 0 511600 -827.31424 -827.31424 -0.0090749187 0.30805555 0.027517315 -0.36279762 -827.31424 0 511700 -827.31424 -827.31424 0.10763936 0.11273146 0.17219641 0.037990214 -827.31424 0 511800 -827.31424 -827.31424 -0.002440849 -0.0019219683 -0.0033675984 -0.0020329803 -827.31424 0 511900 -827.31424 -827.31424 -8.4018903e-05 0.00033903358 -0.00076433386 0.00017324358 -827.31424 0 512000 -827.31424 -827.31424 -1.4040569e-05 2.0598058e-05 -4.5445443e-05 -1.7274322e-05 -827.31424 0 512024 -827.31424 -827.31424 -5.658328e-05 -0.00018165477 -0.00012465984 0.00013656477 -827.31424 0 Loop time of 3.04426 on 1 procs for 987 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 = -827.281422811 -827.314240096 -827.314240096 Force two-norm initial, final = 6.64302 3.4216e-07 Force max component initial, final = 6.34559 2.13352e-07 Final line search alpha, max atom move = 1 2.13352e-07 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2813 | 2.2813 | 2.2813 | 0.0 | 74.94 Neigh | 0.39269 | 0.39269 | 0.39269 | 0.0 | 12.90 Comm | 0.087626 | 0.087626 | 0.087626 | 0.0 | 2.88 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011961 | 0.0011961 | 0.0011961 | 0.0 | 0.04 Other | | 0.2812 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 193 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512024 -826.80528 -826.80528 2165.6927 -463.30582 532.51137 6427.8725 -826.80528 0 512100 -826.84952 -826.84952 -49.791096 -43.919849 -40.221946 -65.231494 -826.84952 0 512200 -826.85025 -826.85025 -18.461711 -44.483269 9.7137155 -20.61558 -826.85025 0 512300 -826.85026 -826.85026 -0.25659309 13.476079 -4.9416794 -9.3041789 -826.85026 0 512400 -826.85026 -826.85026 -0.092264858 0.02362968 -0.011372168 -0.28905209 -826.85026 0 512500 -826.85026 -826.85026 0.2973291 0.37788531 0.33172875 0.18237324 -826.85026 0 512600 -826.85026 -826.85026 0.06531915 0.073046998 0.023496736 0.099413718 -826.85026 0 512700 -826.85026 -826.85026 0.01535493 0.006818162 0.018453429 0.020793198 -826.85026 0 512800 -826.85026 -826.85026 -3.1162715e-05 -0.00034879292 -2.3620359e-06 0.00025766681 -826.85026 0 512900 -826.85026 -826.85026 -1.4448948e-06 -1.0285391e-06 -1.4291313e-06 -1.8770139e-06 -826.85026 0 512974 -826.85026 -826.85026 -1.2140216e-07 -1.0592036e-07 -1.3599944e-07 -1.2228668e-07 -826.85026 0 Loop time of 3.59722 on 1 procs for 950 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 = -826.805283538 -826.85026352 -826.85026352 Force two-norm initial, final = 7.89727 3.09152e-10 Force max component initial, final = 7.54841 1.59763e-10 Final line search alpha, max atom move = 1 1.59763e-10 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5831 | 2.5831 | 2.5831 | 0.0 | 71.81 Neigh | 0.48836 | 0.48836 | 0.48836 | 0.0 | 13.58 Comm | 0.16021 | 0.16021 | 0.16021 | 0.0 | 4.45 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.01 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.03 Other | | 0.3641 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 201 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512974 -826.33428 -826.33428 2202.0071 -578.20004 556.86954 6627.3518 -826.33428 0 513000 -826.37774 -826.37774 -178.29479 -425.65618 -218.19929 108.97111 -826.37774 0 513100 -826.38108 -826.38108 3.5955528 0.53350735 13.810937 -3.5577861 -826.38108 0 513200 -826.38119 -826.38119 0.14328162 2.0655682 -0.94971403 -0.68600925 -826.38119 0 513300 -826.38119 -826.38119 3.4178718 2.1286277 2.632936 5.4920516 -826.38119 0 513400 -826.38119 -826.38119 -0.0028110396 0.7891807 -0.29697091 -0.50064291 -826.38119 0 513500 -826.38119 -826.38119 0.00095829163 0.014410854 0.0019726417 -0.013508621 -826.38119 0 513600 -826.38119 -826.38119 0.0011415093 0.0025127863 0.00116406 -0.00025231846 -826.38119 0 513700 -826.38119 -826.38119 -3.3907161e-06 -3.4268543e-06 -3.3676866e-06 -3.3776074e-06 -826.38119 0 513800 -826.38119 -826.38119 -7.9545969e-08 -4.1199772e-08 -1.2929105e-07 -6.8147091e-08 -826.38119 0 513838 -826.38119 -826.38119 -4.1590919e-08 -1.0392301e-07 -7.021241e-09 -1.3828505e-08 -826.38119 0 Loop time of 2.48297 on 1 procs for 864 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 = -826.334276899 -826.381194563 -826.381194563 Force two-norm initial, final = 8.15006 1.2746e-10 Force max component initial, final = 7.78592 1.22158e-10 Final line search alpha, max atom move = 1 1.22158e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8459 | 1.8459 | 1.8459 | 0.0 | 74.34 Neigh | 0.26934 | 0.26934 | 0.26934 | 0.0 | 10.85 Comm | 0.10719 | 0.10719 | 0.10719 | 0.0 | 4.32 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.04 Other | | 0.2593 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59601 ave 59601 max 59601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59601 Ave neighs/atom = 513.802 Neighbor list builds = 183 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513838 -825.90212 -825.90212 2097.34 -563.17719 505.52864 6349.6686 -825.90212 0 513900 -825.9434 -825.9434 -150.206 -310.49076 -52.520563 -87.606687 -825.9434 0 514000 -825.94413 -825.94413 -0.34557184 -17.926409 5.3933353 11.496358 -825.94413 0 514100 -825.94414 -825.94414 3.5801485 2.2059276 5.8322684 2.7022494 -825.94414 0 514200 -825.94414 -825.94414 -2.0706261 -2.1075353 -3.6145208 -0.48982225 -825.94414 0 514300 -825.94414 -825.94414 -0.32322393 -1.405124 -0.18109284 0.61654507 -825.94414 0 514400 -825.94414 -825.94414 -0.047650848 -0.022294486 -0.036592547 -0.084065511 -825.94414 0 514500 -825.94414 -825.94414 -0.0080165496 0.06238682 -3.8854729e-05 -0.086397614 -825.94414 0 514600 -825.94414 -825.94414 5.7668815e-05 0.00069885262 -0.0009024287 0.00037658253 -825.94414 0 514700 -825.94414 -825.94414 6.9979569e-08 1.0656855e-07 1.067672e-07 -3.3970395e-09 -825.94414 0 514800 -825.94414 -825.94414 4.1142083e-08 4.2943693e-08 6.9524379e-08 1.0958176e-08 -825.94414 0 514900 -825.94414 -825.94414 4.4569903e-09 2.6623716e-08 -1.8877913e-08 5.6251672e-09 -825.94414 0 514923 -825.94414 -825.94414 -1.5454174e-08 -1.5153896e-08 -1.8858064e-08 -1.2350563e-08 -825.94414 0 Loop time of 3.47851 on 1 procs for 1085 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.902124061 -825.944138064 -825.944138064 Force two-norm initial, final = 7.79817 3.42058e-11 Force max component initial, final = 7.46293 2.21727e-11 Final line search alpha, max atom move = 1 2.21727e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7666 | 2.7666 | 2.7666 | 0.0 | 79.53 Neigh | 0.27383 | 0.27383 | 0.27383 | 0.0 | 7.87 Comm | 0.10049 | 0.10049 | 0.10049 | 0.0 | 2.89 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.01 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.04 Other | | 0.336 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59537 ave 59537 max 59537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59537 Ave neighs/atom = 513.25 Neighbor list builds = 130 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514923 -825.52612 -825.52612 1827.3131 -560.06332 442.60357 5599.3991 -825.52612 0 515000 -825.55875 -825.55875 -235.59428 -264.8605 -597.59776 155.67543 -825.55875 0 515100 -825.55924 -825.55924 -6.7973205 -8.0525485 -6.7278579 -5.6115552 -825.55924 0 515200 -825.55924 -825.55924 -0.44123703 -1.0242773 -0.18678108 -0.11265272 -825.55924 0 515300 -825.55924 -825.55924 0.10606617 0.20015414 0.062295571 0.055748793 -825.55924 0 515400 -825.55924 -825.55924 0.062143382 0.032575531 0.036481301 0.11737332 -825.55924 0 515500 -825.55924 -825.55924 -0.020486265 -0.034867249 -0.0062145668 -0.020376981 -825.55924 0 515506 -825.55924 -825.55924 -0.011747139 -0.013216873 -0.014580647 -0.0074438988 -825.55924 0 Loop time of 1.62698 on 1 procs for 583 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.526118822 -825.559244783 -825.559244783 Force two-norm initial, final = 6.88548 2.59192e-05 Force max component initial, final = 6.58394 1.71502e-05 Final line search alpha, max atom move = 1 1.71502e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2019 | 1.2019 | 1.2019 | 0.0 | 73.87 Neigh | 0.26384 | 0.26384 | 0.26384 | 0.0 | 16.22 Comm | 0.040396 | 0.040396 | 0.040396 | 0.0 | 2.48 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.04 Other | | 0.12 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59457 ave 59457 max 59457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59457 Ave neighs/atom = 512.56 Neighbor list builds = 130 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 : 515506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515506 -825.21164 -825.21164 1552.8935 -471.45227 372.53923 4757.5936 -825.21164 0 515600 -825.23527 -825.23527 19.090913 168.42086 -440.36474 329.21662 -825.23527 0 515700 -825.23556 -825.23556 3.9442566 -25.819105 34.031846 3.6200287 -825.23556 0 515800 -825.23557 -825.23557 3.724452 7.098962 0.15995256 3.9144413 -825.23557 0 515900 -825.23557 -825.23557 1.1484291 -0.48389145 3.8813947 0.047784092 -825.23557 0 516000 -825.23557 -825.23557 0.6285214 0.60870235 0.92783908 0.34902277 -825.23557 0 516100 -825.23558 -825.23558 0.40581197 3.4866658 0.069784103 -2.339014 -825.23558 0 516188 -825.23558 -825.23558 -0.0001451571 0.026857635 0.012452158 -0.039745264 -825.23558 0 Loop time of 1.38193 on 1 procs for 682 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 = -825.211638385 -825.23557503 -825.23557503 Force two-norm initial, final = 5.8465 7.1916e-05 Force max component initial, final = 5.59628 4.67511e-05 Final line search alpha, max atom move = 1 4.67511e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96213 | 0.96213 | 0.96213 | 0.0 | 69.62 Neigh | 0.26267 | 0.26267 | 0.26267 | 0.0 | 19.01 Comm | 0.052041 | 0.052041 | 0.052041 | 0.0 | 3.77 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.1043 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 254 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516188 -824.96106 -824.96106 1252.4624 -405.5463 294.32026 3868.6131 -824.96106 0 516200 -824.97361 -824.97361 -8.5598905 -215.78214 49.833695 140.26877 -824.97361 0 516300 -824.97659 -824.97659 -8.9867561 -67.147445 155.70491 -115.51774 -824.97659 0 516400 -824.9767 -824.9767 -15.313647 -22.8022 -5.5868734 -17.551868 -824.9767 0 516500 -824.97671 -824.97671 -0.136462 -0.90496607 2.6323308 -2.1367508 -824.97671 0 516600 -824.97671 -824.97671 0.61058426 -0.28010996 1.924283 0.18757973 -824.97671 0 516700 -824.97671 -824.97671 0.19296514 0.27698159 0.42307299 -0.12115914 -824.97671 0 516800 -824.97671 -824.97671 0.026794811 0.026421065 0.013834253 0.040129114 -824.97671 0 516864 -824.97671 -824.97671 0.061668199 0.077850147 0.008439428 0.098715024 -824.97671 0 Loop time of 2.25013 on 1 procs for 676 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 = -824.961056971 -824.976709974 -824.976709974 Force two-norm initial, final = 4.75054 0.000183623 Force max component initial, final = 4.55212 0.000116155 Final line search alpha, max atom move = 1 0.000116155 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6789 | 1.6789 | 1.6789 | 0.0 | 74.61 Neigh | 0.28418 | 0.28418 | 0.28418 | 0.0 | 12.63 Comm | 0.081478 | 0.081478 | 0.081478 | 0.0 | 3.62 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.04 Other | | 0.2046 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516864 -824.77428 -824.77428 903.12546 -339.4309 210.30194 2838.5053 -824.77428 0 516900 -824.78249 -824.78249 -25.743297 -29.787906 -21.219857 -26.222127 -824.78249 0 517000 -824.78302 -824.78302 -17.266242 -0.60825044 -43.617839 -7.5726357 -824.78302 0 517100 -824.78303 -824.78303 -0.11935847 -0.64388106 0.68649255 -0.40068689 -824.78303 0 517200 -824.78303 -824.78303 0.41852753 0.53448266 -0.18249918 0.90359912 -824.78303 0 517300 -824.78303 -824.78303 -0.35018041 -0.38081728 -0.31441273 -0.35531122 -824.78303 0 517400 -824.78303 -824.78303 -0.00027017288 0.000495648 -0.00076127385 -0.00054489279 -824.78303 0 517500 -824.78303 -824.78303 4.2005193e-05 8.9795625e-05 5.5820448e-06 3.0637908e-05 -824.78303 0 517600 -824.78303 -824.78303 2.6050956e-06 2.4789067e-06 2.7980227e-06 2.5383573e-06 -824.78303 0 517700 -824.78303 -824.78303 5.0262542e-07 8.6577452e-07 1.0806266e-07 5.3403907e-07 -824.78303 0 517701 -824.78303 -824.78303 -8.5967245e-08 1.073804e-07 -1.9994855e-07 -1.6533359e-07 -824.78303 0 Loop time of 2.73459 on 1 procs for 837 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 = -824.774277837 -824.783032759 -824.783032759 Force two-norm initial, final = 3.49348 3.72877e-10 Force max component initial, final = 3.34095 2.35386e-10 Final line search alpha, max atom move = 1 2.35386e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0618 | 2.0618 | 2.0618 | 0.0 | 75.40 Neigh | 0.28143 | 0.28143 | 0.28143 | 0.0 | 10.29 Comm | 0.097055 | 0.097055 | 0.097055 | 0.0 | 3.55 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.03 Other | | 0.2931 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517701 -824.65027 -824.65027 604.25858 -238.18986 148.21164 1902.754 -824.65027 0 517800 -824.65414 -824.65414 -2.5185397 -33.744048 32.749451 -6.5610217 -824.65414 0 517900 -824.6542 -824.6542 -0.23644265 -0.90988283 -0.62715033 0.82770522 -824.6542 0 518000 -824.6542 -824.6542 2.310787 3.0480073 3.6854446 0.19890926 -824.6542 0 518100 -824.6542 -824.6542 -0.66597299 -0.040948794 -1.0690211 -0.88794912 -824.6542 0 518200 -824.6542 -824.6542 0.00061826304 -0.0010199865 0.0067685569 -0.0038937812 -824.6542 0 518294 -824.6542 -824.6542 9.6756063e-05 0.00029779284 -0.00026449241 0.00025696776 -824.6542 0 Loop time of 1.56214 on 1 procs for 593 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 = -824.650272809 -824.654196221 -824.654196221 Force two-norm initial, final = 2.34196 5.72614e-07 Force max component initial, final = 2.24003 3.50635e-07 Final line search alpha, max atom move = 1 3.50635e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2768 | 1.2768 | 1.2768 | 0.0 | 81.73 Neigh | 0.1009 | 0.1009 | 0.1009 | 0.0 | 6.46 Comm | 0.038985 | 0.038985 | 0.038985 | 0.0 | 2.50 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.04 Other | | 0.1447 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518294 -824.58835 -824.58835 313.21699 -83.428253 71.434772 951.64445 -824.58835 0 518300 -824.58898 -824.58898 -144.4569 -154.93445 -45.037503 -233.39874 -824.58898 0 518400 -824.58935 -824.58935 6.932527 24.384543 -8.9413197 5.3543572 -824.58935 0 518500 -824.58935 -824.58935 -0.028638559 0.35199632 -0.2146496 -0.2232624 -824.58935 0 518600 -824.58935 -824.58935 0.095641915 0.61282974 -0.044183157 -0.28172083 -824.58935 0 518674 -824.58935 -824.58935 -0.0045873946 -0.011077522 -0.019800338 0.017115677 -824.58935 0 Loop time of 0.693834 on 1 procs for 380 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 = -824.588350217 -824.589353592 -824.589353592 Force two-norm initial, final = 1.16696 0.000119596 Force max component initial, final = 1.12049 2.3315e-05 Final line search alpha, max atom move = 1 2.3315e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48682 | 0.48682 | 0.48682 | 0.0 | 70.16 Neigh | 0.11965 | 0.11965 | 0.11965 | 0.0 | 17.24 Comm | 0.027567 | 0.027567 | 0.027567 | 0.0 | 3.97 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.06 Other | | 0.05927 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59426 ave 59426 max 59426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59426 Ave neighs/atom = 512.293 Neighbor list builds = 103 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 : 518674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518674 -824.58792 -824.58792 2.0718975 -9.9305986 9.0250409 7.1212502 -824.58792 0 518700 -824.58792 -824.58792 0.14460732 0.21732299 0.17103108 0.045467901 -824.58792 0 518800 -824.58792 -824.58792 -0.0031023295 0.021169747 0.0019635962 -0.032440332 -824.58792 0 518900 -824.58792 -824.58792 -0.0011776991 0.00084350948 -0.002432233 -0.0019443738 -824.58792 0 519000 -824.58792 -824.58792 -2.4371758e-05 -2.2273489e-05 -2.4899222e-05 -2.5942562e-05 -824.58792 0 519100 -824.58792 -824.58792 -2.020695e-07 -2.5971718e-07 -2.5442162e-07 -9.2069702e-08 -824.58792 0 519129 -824.58792 -824.58792 8.500371e-09 1.0627704e-08 8.963802e-09 5.9096068e-09 -824.58792 0 Loop time of 0.957344 on 1 procs for 455 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 = -824.587920435 -824.587920978 -824.587920978 Force two-norm initial, final = 0.0195595 2.89291e-11 Force max component initial, final = 0.0116934 1.25143e-11 Final line search alpha, max atom move = 1 1.25143e-11 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79235 | 0.79235 | 0.79235 | 0.0 | 82.77 Neigh | 0.0018198 | 0.0018198 | 0.0018198 | 0.0 | 0.19 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 2.61 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.05 Other | | 0.1376 | | | 14.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 519129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519129 -824.64927 -824.64927 -267.69938 124.19842 -63.696309 -863.60025 -824.64927 0 519200 -824.65011 -824.65011 11.13874 7.9511772 45.233001 -19.767959 -824.65011 0 519300 -824.65013 -824.65013 -7.3869761 5.8930001 1.7583094 -29.812238 -824.65013 0 519400 -824.65013 -824.65013 -0.30165154 -0.23347405 -0.53978047 -0.13170011 -824.65013 0 519500 -824.65013 -824.65013 0.018675028 0.021333844 -0.054330942 0.089022182 -824.65013 0 519540 -824.65013 -824.65013 -0.015032137 0.012470247 0.01229138 -0.069858037 -824.65013 0 Loop time of 1.56679 on 1 procs for 411 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 = -824.649267669 -824.650133433 -824.650133433 Force two-norm initial, final = 1.0658 9.28009e-05 Force max component initial, final = 1.0169 8.22589e-05 Final line search alpha, max atom move = 1 8.22589e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1399 | 1.1399 | 1.1399 | 0.0 | 72.75 Neigh | 0.23029 | 0.23029 | 0.23029 | 0.0 | 14.70 Comm | 0.079154 | 0.079154 | 0.079154 | 0.0 | 5.05 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.016135 | 0.016135 | 0.016135 | 0.0 | 1.03 Other | | 0.1013 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519540 -824.77244 -824.77244 -552.48152 209.81437 -127.73221 -1739.5267 -824.77244 0 519600 -824.77583 -824.77583 14.345517 77.096902 -29.645903 -4.4144477 -824.77583 0 519700 -824.77599 -824.77599 -12.469129 -24.11809 -6.1861309 -7.1031652 -824.77599 0 519800 -824.776 -824.776 0.8829548 1.7472695 3.4767766 -2.5751816 -824.776 0 519900 -824.776 -824.776 -0.28080841 -0.60409105 -0.1577571 -0.08057707 -824.776 0 520000 -824.776 -824.776 0.004563883 0.010893289 -0.0052292645 0.0080276249 -824.776 0 520100 -824.776 -824.776 0.00017854579 0.00032816876 9.4263873e-05 0.00011320475 -824.776 0 520200 -824.776 -824.776 1.907374e-07 8.3353601e-07 -4.4544499e-08 -2.1677931e-07 -824.776 0 520267 -824.776 -824.776 3.7345991e-09 1.564027e-08 8.1956388e-09 -1.2632112e-08 -824.776 0 Loop time of 2.68246 on 1 procs for 727 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 = -824.772440662 -824.775997413 -824.775997413 Force two-norm initial, final = 2.14011 3.46215e-11 Force max component initial, final = 2.04818 1.84126e-11 Final line search alpha, max atom move = 1 1.84126e-11 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9573 | 1.9573 | 1.9573 | 0.0 | 72.96 Neigh | 0.34452 | 0.34452 | 0.34452 | 0.0 | 12.84 Comm | 0.090925 | 0.090925 | 0.090925 | 0.0 | 3.39 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.03 Other | | 0.2887 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520267 -824.9583 -824.9583 -847.31458 274.75712 -210.44481 -2606.256 -824.9583 0 520300 -824.96572 -824.96572 -491.41063 -611.84381 -442.33031 -420.05777 -824.96572 0 520400 -824.96634 -824.96634 3.6349383 2.441942 -0.15667036 8.6195431 -824.96634 0 520500 -824.96635 -824.96635 -5.7196831 -0.46247309 -9.4214259 -7.2751503 -824.96635 0 520600 -824.96635 -824.96635 0.11903535 0.55285112 -0.6384444 0.44269932 -824.96635 0 520700 -824.96635 -824.96635 -0.46838606 -0.60375427 -0.10100141 -0.7004025 -824.96635 0 520800 -824.96635 -824.96635 -0.22407917 -0.49064078 -0.3413451 0.15974835 -824.96635 0 520900 -824.96635 -824.96635 -0.099406444 0.13986942 -0.32471072 -0.11337803 -824.96635 0 521000 -824.96635 -824.96635 -0.0010719686 0.17113111 -0.19557768 0.021230658 -824.96635 0 521100 -824.96635 -824.96635 8.1693287e-05 -3.1648863e-05 0.00012670506 0.00015002366 -824.96635 0 521200 -824.96635 -824.96635 -1.2513216e-05 -1.3447493e-05 3.1808275e-06 -2.7272981e-05 -824.96635 0 521300 -824.96635 -824.96635 1.5576521e-06 1.3214516e-06 1.1788486e-06 2.172656e-06 -824.96635 0 521400 -824.96635 -824.96635 -6.7670863e-09 -4.2171676e-09 6.369827e-09 -2.2453918e-08 -824.96635 0 521433 -824.96635 -824.96635 -1.2097741e-08 -2.7377196e-08 -2.0852546e-08 1.193652e-08 -824.96635 0 Loop time of 4.03225 on 1 procs for 1166 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 = -824.958300315 -824.966353192 -824.966353192 Force two-norm initial, final = 3.20164 4.68225e-11 Force max component initial, final = 3.06828 3.2223e-11 Final line search alpha, max atom move = 1 3.2223e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1568 | 3.1568 | 3.1568 | 0.0 | 78.29 Neigh | 0.37309 | 0.37309 | 0.37309 | 0.0 | 9.25 Comm | 0.17552 | 0.17552 | 0.17552 | 0.0 | 4.35 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.01 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.03 Other | | 0.3252 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59541 ave 59541 max 59541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59541 Ave neighs/atom = 513.284 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521433 -825.20785 -825.20785 -1093.9512 353.2263 -249.14047 -3385.9395 -825.20785 0 521500 -825.22141 -825.22141 14.701656 70.736545 4.3838904 -31.015469 -825.22141 0 521600 -825.22193 -825.22193 12.080608 8.9653898 18.519976 8.7564591 -825.22193 0 521700 -825.22194 -825.22194 -0.092265415 -0.35791924 -0.81807733 0.89920032 -825.22194 0 521800 -825.22194 -825.22194 0.28438984 1.5622213 0.47318922 -1.182241 -825.22194 0 521900 -825.22194 -825.22194 0.66221779 0.63046679 0.91647427 0.43971232 -825.22194 0 522000 -825.22194 -825.22194 -0.093195265 -0.22211631 -0.30475471 0.24728522 -825.22194 0 522100 -825.22194 -825.22194 -0.072613946 0.11447624 0.13363145 -0.46594953 -825.22194 0 522200 -825.22194 -825.22194 0.016940732 0.11179579 -0.11549913 0.054525533 -825.22194 0 522211 -825.22194 -825.22194 0.0066766506 -0.013354508 -0.0041116214 0.037496081 -825.22194 0 Loop time of 2.58313 on 1 procs for 778 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 = -825.207848643 -825.221943517 -825.221943517 Force two-norm initial, final = 4.15986 4.83367e-05 Force max component initial, final = 3.98534 4.41342e-05 Final line search alpha, max atom move = 1 4.41342e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8717 | 1.8717 | 1.8717 | 0.0 | 72.46 Neigh | 0.35104 | 0.35104 | 0.35104 | 0.0 | 13.59 Comm | 0.12811 | 0.12811 | 0.12811 | 0.0 | 4.96 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.03 Other | | 0.2312 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 186 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 522211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522211 -825.52115 -825.52115 -1355.9471 399.73442 -322.36166 -4145.2141 -825.52115 0 522300 -825.54243 -825.54243 -99.101562 -92.817308 -44.755416 -159.73196 -825.54243 0 522400 -825.54261 -825.54261 6.5727992 -2.2201841 20.841709 1.0968727 -825.54261 0 522500 -825.54262 -825.54262 2.1030138 1.6151118 1.9591642 2.7347655 -825.54262 0 522600 -825.54262 -825.54262 0.66678399 0.83624342 2.0231835 -0.8590749 -825.54262 0 522700 -825.54262 -825.54262 -0.13632928 -0.31923017 -0.11003822 0.020280552 -825.54262 0 522800 -825.54262 -825.54262 -0.03643543 0.042259476 -0.059845449 -0.091720318 -825.54262 0 522900 -825.54262 -825.54262 0.018510939 -0.0026012876 0.041285632 0.016848473 -825.54262 0 523000 -825.54262 -825.54262 -0.00055147727 -0.00071089632 -0.00036963529 -0.0005739002 -825.54262 0 523100 -825.54262 -825.54262 2.6990652e-07 7.5865179e-07 4.1153196e-07 -3.604642e-07 -825.54262 0 523200 -825.54262 -825.54262 -1.185423e-08 9.2866073e-09 1.9557671e-08 -6.4406969e-08 -825.54262 0 523215 -825.54262 -825.54262 2.6090265e-09 -2.117206e-09 -5.2952899e-09 1.5239575e-08 -825.54262 0 Loop time of 3.28724 on 1 procs for 1004 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 = -825.521146749 -825.542620408 -825.542620408 Force two-norm initial, final = 5.09099 2.67005e-11 Force max component initial, final = 4.87768 1.79326e-11 Final line search alpha, max atom move = 1 1.79326e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4144 | 2.4144 | 2.4144 | 0.0 | 73.45 Neigh | 0.43297 | 0.43297 | 0.43297 | 0.0 | 13.17 Comm | 0.13555 | 0.13555 | 0.13555 | 0.0 | 4.12 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.03 Other | | 0.303 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 180 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523215 -825.89515 -825.89515 -1569.7658 459.59949 -370.61566 -4798.2813 -825.89515 0 523300 -825.92411 -825.92411 -284.55697 -568.47288 -20.892451 -264.30559 -825.92411 0 523400 -825.92458 -825.92458 -29.591178 -80.703052 -5.187356 -2.8831248 -825.92458 0 523500 -825.92461 -825.92461 6.4502106 3.2297348 4.261349 11.859548 -825.92461 0 523600 -825.92462 -825.92462 -0.45519958 -0.72274777 -1.0292814 0.38643039 -825.92462 0 523700 -825.92462 -825.92462 0.053084626 0.0038192657 -0.04192416 0.19735877 -825.92462 0 523800 -825.92462 -825.92462 0.14372855 -0.015612935 0.070475557 0.37632302 -825.92462 0 523900 -825.92462 -825.92462 0.097020553 0.09754644 0.077099205 0.11641601 -825.92462 0 524000 -825.92462 -825.92462 -0.00025041068 0.033138301 -0.0021606646 -0.031728869 -825.92462 0 524100 -825.92462 -825.92462 0.009081804 0.071016827 0.018207691 -0.061979107 -825.92462 0 524200 -825.92462 -825.92462 0.036280756 0.066702034 0.011173581 0.030966655 -825.92462 0 524300 -825.92462 -825.92462 0.0026267371 0.0034298737 0.0033464758 0.0011038617 -825.92462 0 524400 -825.92462 -825.92462 6.1561137e-06 5.1295393e-06 6.7398441e-06 6.5989578e-06 -825.92462 0 524500 -825.92462 -825.92462 -1.0855995e-08 5.766802e-08 -1.8319706e-07 9.2961058e-08 -825.92462 0 524596 -825.92462 -825.92462 1.6452205e-08 -1.1025795e-09 6.0110316e-08 -9.6511213e-09 -825.92462 0 Loop time of 4.44701 on 1 procs for 1381 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 = -825.895145029 -825.924617767 -825.924617767 Force two-norm initial, final = 5.89465 7.88058e-11 Force max component initial, final = 5.64426 7.06843e-11 Final line search alpha, max atom move = 1 7.06843e-11 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4964 | 3.4964 | 3.4964 | 0.0 | 78.62 Neigh | 0.3179 | 0.3179 | 0.3179 | 0.0 | 7.15 Comm | 0.21502 | 0.21502 | 0.21502 | 0.0 | 4.84 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.01 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.03 Other | | 0.4159 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 180 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 : 524596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524596 -826.32187 -826.32187 -1744.7103 477.83563 -398.28809 -5313.6786 -826.32187 0 524600 -826.34272 -826.34272 947.82365 1876.8622 4172.5729 -3205.9642 -826.34272 0 524700 -826.35842 -826.35842 -22.284105 -27.932847 -31.082561 -7.8369068 -826.35842 0 524800 -826.35886 -826.35886 6.0177981 -0.21067536 -23.661317 41.925387 -826.35886 0 524900 -826.35888 -826.35888 -2.0039147 3.1109203 -3.9802863 -5.1423781 -826.35888 0 525000 -826.35888 -826.35888 6.5488479 2.4932553 8.3955418 8.7577466 -826.35888 0 525100 -826.35888 -826.35888 -0.45026243 -1.1366636 -1.2602313 1.0461077 -826.35888 0 525200 -826.35888 -826.35888 -0.00045565557 -0.00026710908 -0.00020618627 -0.00089367136 -826.35888 0 525210 -826.35888 -826.35888 -0.0016950184 -0.0018714878 0.00039708095 -0.0036106483 -826.35888 0 Loop time of 2.32174 on 1 procs for 614 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.321869431 -826.358880911 -826.358880911 Force two-norm initial, final = 6.52547 4.85156e-06 Force max component initial, final = 6.24812 4.24576e-06 Final line search alpha, max atom move = 1 4.24576e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5924 | 1.5924 | 1.5924 | 0.0 | 68.59 Neigh | 0.48749 | 0.48749 | 0.48749 | 0.0 | 21.00 Comm | 0.087094 | 0.087094 | 0.087094 | 0.0 | 3.75 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.03 Other | | 0.1539 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 240 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525210 -826.78497 -826.78497 -1843.2918 465.95703 -441.03199 -5554.8003 -826.78497 0 525300 -826.82591 -826.82591 21.038562 101.69588 71.520134 -110.10033 -826.82591 0 525400 -826.82637 -826.82637 2.7241135 16.980741 -11.430473 2.6220719 -826.82637 0 525500 -826.82638 -826.82638 -0.79103467 2.3125578 0.30347651 -4.9891383 -826.82638 0 525600 -826.82638 -826.82638 0.94072071 0.64262571 0.94829913 1.2312373 -826.82638 0 525700 -826.82638 -826.82638 -0.85010741 -1.4263833 -0.57798462 -0.54595429 -826.82638 0 525800 -826.82638 -826.82638 0.69138882 0.031734023 1.3871445 0.65528792 -826.82638 0 525853 -826.82638 -826.82638 -0.03412095 -0.061063765 -0.23069506 0.18939597 -826.82638 0 Loop time of 1.74722 on 1 procs for 643 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 = -826.784965734 -826.82637781 -826.82637781 Force two-norm initial, final = 6.82528 0.000378951 Force max component initial, final = 6.52886 0.000271048 Final line search alpha, max atom move = 1 0.000271048 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1707 | 1.1707 | 1.1707 | 0.0 | 67.00 Neigh | 0.39972 | 0.39972 | 0.39972 | 0.0 | 22.88 Comm | 0.059293 | 0.059293 | 0.059293 | 0.0 | 3.39 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.1167 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525853 -827.25151 -827.25151 -1827.8599 408.20962 -451.73289 -5440.0566 -827.25151 0 525900 -827.29005 -827.29005 -23.011601 -173.09429 3.9072369 100.15225 -827.29005 0 526000 -827.29169 -827.29169 1.1292773 5.800913 0.50321756 -2.9162987 -827.29169 0 526100 -827.29171 -827.29171 -2.8401998 -4.3512077 0.076130128 -4.2455218 -827.29171 0 526200 -827.29171 -827.29171 -1.2079706 -1.5361881 -0.43143259 -1.656291 -827.29171 0 526300 -827.29171 -827.29171 0.66875897 0.61413295 0.7286469 0.66349706 -827.29171 0 526400 -827.29171 -827.29171 0.16529732 0.12259005 0.25867496 0.11462693 -827.29171 0 526500 -827.29171 -827.29171 -0.0088786593 0.011292039 -0.085629519 0.047701502 -827.29171 0 526592 -827.29171 -827.29171 -0.0013235316 -0.008016359 -0.015299325 0.019345089 -827.29171 0 Loop time of 2.26378 on 1 procs for 739 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 = -827.25150751 -827.291711419 -827.291711419 Force two-norm initial, final = 6.68379 3.82559e-05 Force max component initial, final = 6.39121 2.27289e-05 Final line search alpha, max atom move = 1 2.27289e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5827 | 1.5827 | 1.5827 | 0.0 | 69.91 Neigh | 0.42019 | 0.42019 | 0.42019 | 0.0 | 18.56 Comm | 0.057627 | 0.057627 | 0.057627 | 0.0 | 2.55 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.04 Other | | 0.2022 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 188 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526592 -827.66805 -827.66805 -1611.6059 312.45488 -387.17397 -4760.0986 -827.66805 0 526600 -827.68931 -827.68931 1103.094 556.63524 2742.5204 10.126516 -827.68931 0 526700 -827.69841 -827.69841 -14.668013 -63.873493 -1.1003426 20.969797 -827.69841 0 526800 -827.69854 -827.69854 -0.74568557 -2.7728986 -1.0271131 1.5629551 -827.69854 0 526900 -827.69855 -827.69855 -6.6082495 -7.7036536 -5.0134955 -7.1075995 -827.69855 0 527000 -827.69855 -827.69855 -1.4619481 -3.5736416 3.8268633 -4.639066 -827.69855 0 527100 -827.69855 -827.69855 -0.0014184806 0.045649411 0.021458682 -0.071363536 -827.69855 0 527200 -827.69855 -827.69855 -0.0037990119 -0.0034543203 -0.0050805165 -0.0028621988 -827.69855 0 527300 -827.69855 -827.69855 8.7092781e-08 7.8738147e-05 -7.826832e-05 -2.085484e-07 -827.69855 0 527400 -827.69855 -827.69855 -1.204512e-07 -1.2246056e-07 2.4368418e-08 -2.6326146e-07 -827.69855 0 527484 -827.69855 -827.69855 -1.4710823e-08 -5.1544381e-09 -1.7123626e-08 -2.1854406e-08 -827.69855 0 Loop time of 3.07811 on 1 procs for 892 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 = -827.668051494 -827.698547234 -827.698547234 Force two-norm initial, final = 5.84352 9.68968e-11 Force max component initial, final = 5.59002 2.66902e-11 Final line search alpha, max atom move = 1 2.66902e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2954 | 2.2954 | 2.2954 | 0.0 | 74.57 Neigh | 0.36557 | 0.36557 | 0.36557 | 0.0 | 11.88 Comm | 0.13116 | 0.13116 | 0.13116 | 0.0 | 4.26 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.04 Other | | 0.2846 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527484 -827.96126 -827.96126 -1106.9846 178.22601 -254.94749 -3244.2323 -827.96126 0 527500 -827.97351 -827.97351 26.844113 100.08214 38.384973 -57.934774 -827.97351 0 527600 -827.97537 -827.97537 7.3418109 -21.087572 60.829194 -17.716189 -827.97537 0 527700 -827.9754 -827.9754 -11.045296 -4.2030258 -21.362003 -7.5708586 -827.9754 0 527800 -827.97541 -827.97541 -4.0598337 8.9565804 -15.147272 -5.9888091 -827.97541 0 527900 -827.97541 -827.97541 0.11280536 -0.44752203 -0.2342818 1.0202199 -827.97541 0 528000 -827.97541 -827.97541 -0.036011163 0.022264398 -0.027799908 -0.10249798 -827.97541 0 528100 -827.97541 -827.97541 -0.013228434 0.0075960543 -0.023248807 -0.02403255 -827.97541 0 528200 -827.97541 -827.97541 -0.0022677614 0.0005426754 -0.0001163042 -0.0072296555 -827.97541 0 528300 -827.97541 -827.97541 -3.5576545e-07 -7.6759178e-07 -1.0742523e-06 7.7454777e-07 -827.97541 0 528353 -827.97541 -827.97541 5.5849898e-08 6.0347776e-08 6.4177722e-08 4.3024197e-08 -827.97541 0 Loop time of 2.55977 on 1 procs for 869 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 = -827.961260799 -827.975406889 -827.975406889 Force two-norm initial, final = 3.98335 1.54819e-10 Force max component initial, final = 3.80853 7.53267e-11 Final line search alpha, max atom move = 1 7.53267e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8088 | 1.8088 | 1.8088 | 0.0 | 70.66 Neigh | 0.38023 | 0.38023 | 0.38023 | 0.0 | 14.85 Comm | 0.08178 | 0.08178 | 0.08178 | 0.0 | 3.19 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.04 Other | | 0.2877 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 196 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528353 -828.05704 -828.05704 -344.50188 14.200666 -47.312438 -1000.3939 -828.05704 0 528400 -828.05829 -828.05829 -24.448752 10.379842 19.399629 -103.12573 -828.05829 0 528500 -828.05834 -828.05834 2.6323226 2.8786843 -1.2049796 6.2232632 -828.05834 0 528600 -828.05834 -828.05834 -0.50210083 -1.1570149 -0.26871578 -0.080571836 -828.05834 0 528700 -828.05834 -828.05834 0.079015947 0.38739883 0.50824614 -0.65859712 -828.05834 0 528800 -828.05834 -828.05834 0.0034149781 0.0076047607 0.00041127325 0.0022289002 -828.05834 0 528900 -828.05834 -828.05834 -0.00019086559 -0.0037906924 0.0023440351 0.00087406047 -828.05834 0 529000 -828.05834 -828.05834 -0.00051501277 0.0031759898 -0.0037151286 -0.0010058995 -828.05834 0 529100 -828.05834 -828.05834 7.866834e-05 6.6422511e-05 8.7363251e-05 8.2219257e-05 -828.05834 0 529200 -828.05834 -828.05834 -5.3371693e-08 -2.6860426e-07 -2.2440414e-07 3.3289332e-07 -828.05834 0 529249 -828.05834 -828.05834 8.0677831e-09 2.2216577e-08 -5.5034904e-08 5.7021677e-08 -828.05834 0 Loop time of 2.5224 on 1 procs for 896 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 = -828.057039558 -828.058343714 -828.058343714 Force two-norm initial, final = 1.22515 2.17799e-10 Force max component initial, final = 1.17413 6.69258e-11 Final line search alpha, max atom move = 1 6.69258e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1036 | 2.1036 | 2.1036 | 0.0 | 83.40 Neigh | 0.089708 | 0.089708 | 0.089708 | 0.0 | 3.56 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 4.22 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.04 Other | | 0.2213 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529249 -827.92354 -827.92354 569.63775 -144.50888 206.97726 1646.4449 -827.92354 0 529300 -827.92676 -827.92676 -41.068467 -76.50637 -8.8973426 -37.801687 -827.92676 0 529400 -827.92687 -827.92687 -17.654536 -10.106743 -9.1960337 -33.66083 -827.92687 0 529500 -827.92688 -827.92688 2.340164 0.42336283 -0.20531897 6.802448 -827.92688 0 529600 -827.92688 -827.92688 -0.094120913 -0.079978225 -0.074456288 -0.12792822 -827.92688 0 529700 -827.92688 -827.92688 -0.016139494 -0.0016864585 -0.049217997 0.0024859736 -827.92688 0 529800 -827.92688 -827.92688 -0.0044739913 -0.0035244132 -0.0044701991 -0.0054273617 -827.92688 0 529900 -827.92688 -827.92688 -0.0021122771 -0.0020750962 -0.00094014799 -0.003321587 -827.92688 0 529997 -827.92688 -827.92688 2.1841953e-06 4.6116387e-05 -3.8610558e-05 -9.5324275e-07 -827.92688 0 Loop time of 2.19735 on 1 procs for 748 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 = -827.923538072 -827.926876377 -827.926876377 Force two-norm initial, final = 2.03471 1.2711e-07 Force max component initial, final = 1.93225 5.41307e-08 Final line search alpha, max atom move = 1 5.41307e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4945 | 1.4945 | 1.4945 | 0.0 | 68.01 Neigh | 0.4003 | 0.4003 | 0.4003 | 0.0 | 18.22 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 4.91 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.04 Other | | 0.1935 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529997 -827.59762 -827.59762 1349.2751 -376.94108 421.39863 4003.3676 -827.59762 0 530000 -827.60003 -827.60003 1620.542 871.87149 304.69149 3685.063 -827.60003 0 530100 -827.61645 -827.61645 -206.38222 -153.31376 -226.89323 -238.93967 -827.61645 0 530200 -827.61661 -827.61661 -19.019927 3.0741655 -42.712274 -17.421673 -827.61661 0 530300 -827.61662 -827.61662 0.90695414 4.0604006 -0.87882212 -0.46071607 -827.61662 0 530400 -827.61662 -827.61662 -0.10511459 -0.25886755 -0.10169042 0.045214182 -827.61662 0 530500 -827.61662 -827.61662 -0.045525747 0.10872941 -0.14134099 -0.10396567 -827.61662 0 530600 -827.61662 -827.61662 0.080300272 -0.1077605 0.32590732 0.022753995 -827.61662 0 530700 -827.61662 -827.61662 -0.13212216 -0.01445774 -0.22857484 -0.15333392 -827.61662 0 530800 -827.61662 -827.61662 -0.011034817 -0.013692849 -0.013086806 -0.006324797 -827.61662 0 530822 -827.61662 -827.61662 -0.0005096208 -0.00095472912 0.0013854014 -0.0019595346 -827.61662 0 Loop time of 2.17586 on 1 procs for 825 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 = -827.597619356 -827.616619448 -827.616619448 Force two-norm initial, final = 4.9429 1.09227e-05 Force max component initial, final = 4.69882 2.29979e-06 Final line search alpha, max atom move = 1 2.29979e-06 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6108 | 1.6108 | 1.6108 | 0.0 | 74.03 Neigh | 0.27232 | 0.27232 | 0.27232 | 0.0 | 12.52 Comm | 0.085456 | 0.085456 | 0.085456 | 0.0 | 3.93 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.04 Other | | 0.2062 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 169 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530822 -827.16147 -827.16147 1929.7246 -474.25362 554.75889 5708.6687 -827.16147 0 530900 -827.19697 -827.19697 46.380757 214.07923 -56.43867 -18.498286 -827.19697 0 531000 -827.19752 -827.19752 7.4022104 8.9660486 26.831977 -13.591395 -827.19752 0 531100 -827.19753 -827.19753 9.4291171 9.614965 15.947765 2.724621 -827.19753 0 531200 -827.19753 -827.19753 0.45782996 0.31832455 0.64154308 0.41362226 -827.19753 0 531300 -827.19753 -827.19753 0.18688053 0.65769752 -0.01134003 -0.085715885 -827.19753 0 531400 -827.19753 -827.19753 0.017526529 0.0080949552 0.018659903 0.025824729 -827.19753 0 531500 -827.19753 -827.19753 0.0011617131 0.0040616367 -0.0016283095 0.0010518121 -827.19753 0 531600 -827.19753 -827.19753 -2.045813e-09 1.2019201e-08 -3.1634109e-07 2.9818445e-07 -827.19753 0 531700 -827.19753 -827.19753 -1.4438935e-08 1.8044133e-08 -3.8565969e-08 -2.2794969e-08 -827.19753 0 531701 -827.19753 -827.19753 4.0774367e-08 9.5500586e-08 3.6295563e-08 -9.4730484e-09 -827.19753 0 Loop time of 1.60714 on 1 procs for 879 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 = -827.161472811 -827.197528913 -827.197528913 Force two-norm initial, final = 7.02661 1.23893e-10 Force max component initial, final = 6.70207 1.12177e-10 Final line search alpha, max atom move = 1 1.12177e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2139 | 1.2139 | 1.2139 | 0.0 | 75.53 Neigh | 0.16932 | 0.16932 | 0.16932 | 0.0 | 10.54 Comm | 0.057398 | 0.057398 | 0.057398 | 0.0 | 3.57 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00089335 | 0.00089335 | 0.00089335 | 0.0 | 0.06 Other | | 0.1654 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 157 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 : 531701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531701 -826.69308 -826.69308 2163.7036 -540.12891 618.74999 6412.4897 -826.69308 0 531800 -826.73738 -826.73738 -223.84436 -278.01889 -204.28317 -189.23103 -826.73738 0 531900 -826.73752 -826.73752 0.93809399 0.38839266 0.73920963 1.6866797 -826.73752 0 532000 -826.73753 -826.73753 -0.77563922 -1.747091 -0.37652802 -0.20329864 -826.73753 0 532100 -826.73753 -826.73753 0.082192293 -0.26605143 1.8552118 -1.3425835 -826.73753 0 532200 -826.73753 -826.73753 0.0022016418 -0.035962913 0.0066046368 0.035963202 -826.73753 0 532272 -826.73753 -826.73753 0.000190884 0.00051801185 0.00020091363 -0.00014627348 -826.73753 0 Loop time of 1.426 on 1 procs for 571 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 = -826.693081102 -826.737531772 -826.737531772 Force two-norm initial, final = 7.89252 1.22676e-06 Force max component initial, final = 7.53112 6.08712e-07 Final line search alpha, max atom move = 1 6.08712e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 72.96 Neigh | 0.15996 | 0.15996 | 0.15996 | 0.0 | 11.22 Comm | 0.058834 | 0.058834 | 0.058834 | 0.0 | 4.13 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.05 Other | | 0.1661 | | | 11.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 149 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532272 -826.47547 -826.47547 1119.8373 253.66579 -255.76099 3361.607 -826.47547 0 532300 -826.48716 -826.48716 -44.290507 201.38514 -35.821056 -298.43561 -826.48716 0 532400 -826.48811 -826.48811 -65.790595 63.882356 -84.719172 -176.53497 -826.48811 0 532500 -826.48823 -826.48823 -3.5753684 4.4335178 -6.3793921 -8.780231 -826.48823 0 532600 -826.48823 -826.48823 -1.2301293 0.70111449 -1.9741633 -2.4173389 -826.48823 0 532700 -826.48824 -826.48824 -0.094328793 1.4233213 0.052859332 -1.759167 -826.48824 0 532747 -826.48824 -826.48824 -0.055540692 -0.062686465 -0.033950832 -0.069984777 -826.48824 0 Loop time of 1.29409 on 1 procs for 475 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 = -826.475469874 -826.48823505 -826.48823505 Force two-norm initial, final = 4.12799 0.000120526 Force max component initial, final = 3.94967 8.22255e-05 Final line search alpha, max atom move = 1 8.22255e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89077 | 0.89077 | 0.89077 | 0.0 | 68.83 Neigh | 0.22285 | 0.22285 | 0.22285 | 0.0 | 17.22 Comm | 0.041811 | 0.041811 | 0.041811 | 0.0 | 3.23 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.05 Other | | 0.1379 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 141 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 : 532747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532747 -825.98066 -825.98066 2184.6707 -563.42342 491.13788 6626.2977 -825.98066 0 532800 -826.02541 -826.02541 -23.37226 233.33986 -86.113008 -217.34363 -826.02541 0 532900 -826.02698 -826.02698 -16.077796 -23.502073 -11.154999 -13.576316 -826.02698 0 533000 -826.02704 -826.02704 -6.738895 -12.304283 -10.237041 2.3246387 -826.02704 0 533100 -826.02705 -826.02705 -1.0207704 -2.194319 -3.4385792 2.5705872 -826.02705 0 533200 -826.02705 -826.02705 0.56111944 2.6772874 0.056063824 -1.049993 -826.02705 0 533300 -826.02705 -826.02705 0.035271536 0.12440715 -0.42946561 0.41087307 -826.02705 0 533400 -826.02705 -826.02705 -0.069546083 -0.17040605 0.14235864 -0.18059084 -826.02705 0 533500 -826.02705 -826.02705 0.13192683 0.13534836 0.10013726 0.16029486 -826.02705 0 533501 -826.02705 -826.02705 -0.0048138029 0.0081566244 -0.012456463 -0.01014157 -826.02705 0 Loop time of 2.34535 on 1 procs for 754 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 = -825.980664506 -826.02705099 -826.02705099 Force two-norm initial, final = 8.13855 5.38434e-05 Force max component initial, final = 7.78729 1.46446e-05 Final line search alpha, max atom move = 1 1.46446e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7105 | 1.7105 | 1.7105 | 0.0 | 72.93 Neigh | 0.3192 | 0.3192 | 0.3192 | 0.0 | 13.61 Comm | 0.091651 | 0.091651 | 0.091651 | 0.0 | 3.91 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.016594 | 0.016594 | 0.016594 | 0.0 | 0.71 Other | | 0.2072 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 197 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533501 -825.57559 -825.57559 1973.6498 -542.22811 429.50315 6033.6744 -825.57559 0 533600 -825.61341 -825.61341 12.042655 143.56342 76.868042 -184.3035 -825.61341 0 533700 -825.61379 -825.61379 6.1347235 2.8143608 3.9824297 11.60738 -825.61379 0 533800 -825.61379 -825.61379 0.7835788 1.9629759 -0.081564453 0.46932498 -825.61379 0 533900 -825.61379 -825.61379 -3.2454235 -5.3978729 0.56348846 -4.9018861 -825.61379 0 534000 -825.61379 -825.61379 0.064186857 -0.21906419 -0.29146103 0.70308579 -825.61379 0 534100 -825.61379 -825.61379 0.002740854 0.013561965 -0.012142888 0.0068034854 -825.61379 0 534200 -825.61379 -825.61379 5.3640734e-05 0.00022300948 -4.3138109e-05 -1.8949172e-05 -825.61379 0 534300 -825.61379 -825.61379 -1.4496616e-08 -2.6390832e-09 -1.5815995e-08 -2.5034771e-08 -825.61379 0 534342 -825.61379 -825.61379 2.3183908e-11 -6.0476482e-08 9.0271002e-09 5.1518934e-08 -825.61379 0 Loop time of 2.59723 on 1 procs for 841 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.575592507 -825.613794294 -825.613794294 Force two-norm initial, final = 7.40869 9.59989e-11 Force max component initial, final = 7.09399 7.11391e-11 Final line search alpha, max atom move = 1 7.11391e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.757 | 1.757 | 1.757 | 0.0 | 67.65 Neigh | 0.45006 | 0.45006 | 0.45006 | 0.0 | 17.33 Comm | 0.1495 | 0.1495 | 0.1495 | 0.0 | 5.76 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.04 Other | | 0.2393 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534342 -825.23132 -825.23132 1703.3958 -484.57865 372.0869 5222.6791 -825.23132 0 534400 -825.25885 -825.25885 13.848532 48.957243 43.560654 -50.972303 -825.25885 0 534500 -825.25993 -825.25993 -2.1585615 -0.020694606 6.1178828 -12.572873 -825.25993 0 534600 -825.25997 -825.25997 -10.811815 -18.82733 1.3442395 -14.952353 -825.25997 0 534700 -825.25997 -825.25997 -0.61577303 0.62974206 -2.5877552 0.110694 -825.25997 0 534800 -825.25997 -825.25997 0.067218477 -0.0095244854 0.15637554 0.054804373 -825.25997 0 534900 -825.25997 -825.25997 0.022465245 0.017257041 0.032518411 0.017620281 -825.25997 0 535000 -825.25997 -825.25997 0.037454238 -0.044473851 0.10953471 0.04730185 -825.25997 0 535100 -825.25997 -825.25997 -0.0039817631 -0.020380315 0.010508762 -0.0020737362 -825.25997 0 535200 -825.25997 -825.25997 8.0493633e-05 0.00015186175 -6.5066764e-05 0.00015468592 -825.25997 0 535287 -825.25997 -825.25997 -5.1391677e-06 1.7549804e-05 1.1699717e-05 -4.4667024e-05 -825.25997 0 Loop time of 3.25202 on 1 procs for 945 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.231315918 -825.259971468 -825.259971468 Force two-norm initial, final = 6.41171 5.82072e-08 Force max component initial, final = 6.14301 5.25374e-08 Final line search alpha, max atom move = 1 5.25374e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4217 | 2.4217 | 2.4217 | 0.0 | 74.47 Neigh | 0.38619 | 0.38619 | 0.38619 | 0.0 | 11.88 Comm | 0.1325 | 0.1325 | 0.1325 | 0.0 | 4.07 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.01 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.04 Other | | 0.3102 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 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 : 535287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535287 -824.95075 -824.95075 1405.3 -437.95845 306.76046 4347.0981 -824.95075 0 535300 -824.96653 -824.96653 156.90692 153.75414 160.67909 156.28754 -824.96653 0 535400 -824.97034 -824.97034 8.5549964 10.870185 21.206634 -6.4118296 -824.97034 0 535500 -824.9704 -824.9704 1.6571373 6.6338444 -0.37626209 -1.2861703 -824.9704 0 535600 -824.9704 -824.9704 2.4943416 2.2839603 -0.38307729 5.5821416 -824.9704 0 535700 -824.9704 -824.9704 -0.020526641 0.015422246 0.019858187 -0.096860355 -824.9704 0 535800 -824.9704 -824.9704 0.006661668 -0.08692301 -0.049776661 0.15668468 -824.9704 0 535838 -824.9704 -824.9704 0.0016799268 0.014871886 -0.0040525168 -0.005779589 -824.9704 0 Loop time of 1.95917 on 1 procs for 551 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 = -824.950749104 -824.970401351 -824.970401351 Force two-norm initial, final = 5.33471 4.47049e-05 Force max component initial, final = 5.11502 1.75052e-05 Final line search alpha, max atom move = 1 1.75052e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2507 | 1.2507 | 1.2507 | 0.0 | 63.84 Neigh | 0.46847 | 0.46847 | 0.46847 | 0.0 | 23.91 Comm | 0.037866 | 0.037866 | 0.037866 | 0.0 | 1.93 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.03 Other | | 0.2014 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 144 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 : 535838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535838 -824.7343 -824.7343 1065.681 -350.49559 223.78065 3323.758 -824.7343 0 535900 -824.74575 -824.74575 -54.513353 -122.47755 59.086654 -100.14917 -824.74575 0 536000 -824.74613 -824.74613 1.3960149 2.8738479 3.7150048 -2.400808 -824.74613 0 536100 -824.74614 -824.74614 1.6675966 6.1405691 1.7294143 -2.8671938 -824.74614 0 536200 -824.74614 -824.74614 -0.17744112 -0.17474917 -0.10607611 -0.25149807 -824.74614 0 536300 -824.74614 -824.74614 0.19438849 0.0042100976 0.06567481 0.51328056 -824.74614 0 536400 -824.74614 -824.74614 -0.0015906182 -0.073788955 0.075451339 -0.0064342385 -824.74614 0 536500 -824.74614 -824.74614 -0.039787121 -0.019405074 -0.047114751 -0.052841537 -824.74614 0 536553 -824.74614 -824.74614 -0.010153702 -0.0016518926 -0.0060258593 -0.022783355 -824.74614 0 Loop time of 2.41797 on 1 procs for 715 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 = -824.734295544 -824.746139112 -824.746139112 Force two-norm initial, final = 4.08239 2.86447e-05 Force max component initial, final = 3.91212 2.68163e-05 Final line search alpha, max atom move = 1 2.68163e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7918 | 1.7918 | 1.7918 | 0.0 | 74.10 Neigh | 0.33483 | 0.33483 | 0.33483 | 0.0 | 13.85 Comm | 0.061522 | 0.061522 | 0.061522 | 0.0 | 2.54 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.03 Other | | 0.2289 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536553 -824.58052 -824.58052 736.07583 -297.04869 156.46784 2348.8083 -824.58052 0 536600 -824.58633 -824.58633 89.327023 -85.738127 190.71382 163.00537 -824.58633 0 536700 -824.58652 -824.58652 -43.100932 -63.60581 -23.060198 -42.636787 -824.58652 0 536800 -824.58653 -824.58653 0.67721002 0.59978839 0.048048229 1.3837935 -824.58653 0 536900 -824.58653 -824.58653 -0.63779868 -0.35042388 -0.67125155 -0.89172061 -824.58653 0 537000 -824.58653 -824.58653 0.0041163345 -0.0090441761 0.0012520023 0.020141177 -824.58653 0 537100 -824.58653 -824.58653 8.2996888e-05 0.0011576997 -0.0013128911 0.00040418207 -824.58653 0 537200 -824.58653 -824.58653 -4.7071149e-05 3.8374165e-05 3.0791718e-05 -0.00021037933 -824.58653 0 537300 -824.58653 -824.58653 -1.3938318e-05 -1.4934451e-05 5.7178677e-06 -3.2598371e-05 -824.58653 0 537400 -824.58653 -824.58653 5.9096469e-08 -2.5321335e-07 3.4160547e-07 8.8897289e-08 -824.58653 0 537448 -824.58653 -824.58653 -6.3297325e-08 -9.9952959e-08 -1.3162706e-07 4.1688046e-08 -824.58653 0 Loop time of 2.39762 on 1 procs for 895 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.580520649 -824.586533471 -824.586533471 Force two-norm initial, final = 2.89123 2.03979e-10 Force max component initial, final = 2.76526 1.54989e-10 Final line search alpha, max atom move = 1 1.54989e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7819 | 1.7819 | 1.7819 | 0.0 | 74.32 Neigh | 0.3523 | 0.3523 | 0.3523 | 0.0 | 14.69 Comm | 0.058463 | 0.058463 | 0.058463 | 0.0 | 2.44 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.04 Other | | 0.2038 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 153 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 : 537448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537448 -824.48873 -824.48873 476.46275 -117.24978 107.82947 1438.8086 -824.48873 0 537500 -824.49088 -824.49088 24.238003 35.584047 -8.4523561 45.582318 -824.49088 0 537600 -824.49096 -824.49096 -3.3646837 -3.1515541 -3.8195482 -3.1229489 -824.49096 0 537700 -824.49096 -824.49096 -0.37805222 0.11229896 0.21182469 -1.4582803 -824.49096 0 537800 -824.49096 -824.49096 0.0040224823 -0.02637486 0.015442267 0.02300004 -824.49096 0 537900 -824.49096 -824.49096 0.0019382534 0.0025608916 0.0010197254 0.0022341431 -824.49096 0 538000 -824.49096 -824.49096 4.7621787e-06 4.7457316e-06 4.8946271e-06 4.6461772e-06 -824.49096 0 538071 -824.49096 -824.49096 -1.3752258e-07 -1.6080198e-07 -1.0431189e-07 -1.4745386e-07 -824.49096 0 Loop time of 1.26561 on 1 procs for 623 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 = -824.488732849 -824.490956325 -824.490956325 Force two-norm initial, final = 1.76177 2.94986e-10 Force max component initial, final = 1.69421 1.89368e-10 Final line search alpha, max atom move = 1 1.89368e-10 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98403 | 0.98403 | 0.98403 | 0.0 | 77.75 Neigh | 0.12716 | 0.12716 | 0.12716 | 0.0 | 10.05 Comm | 0.044843 | 0.044843 | 0.044843 | 0.0 | 3.54 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.05 Other | | 0.1088 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 538071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538071 -824.45809 -824.45809 157.31158 -38.258717 33.105831 477.08762 -824.45809 0 538100 -824.45832 -824.45832 11.279986 -7.1073629 29.341188 11.606133 -824.45832 0 538200 -824.45834 -824.45834 -0.15992267 6.3158682 1.6736426 -8.4692787 -824.45834 0 538300 -824.45834 -824.45834 0.31407002 1.0368063 0.17272223 -0.26731846 -824.45834 0 538400 -824.45834 -824.45834 0.77690454 1.3574085 0.50525278 0.46805231 -824.45834 0 538500 -824.45834 -824.45834 -0.016516244 -0.022535144 -0.0058333999 -0.021180188 -824.45834 0 538599 -824.45834 -824.45834 0.0014897796 0.002547194 -0.00062113162 0.0025432765 -824.45834 0 Loop time of 1.17549 on 1 procs for 528 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 = -824.458088374 -824.458344349 -824.458344349 Force two-norm initial, final = 0.584675 4.40079e-06 Force max component initial, final = 0.561838 2.9998e-06 Final line search alpha, max atom move = 1 2.9998e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91864 | 0.91864 | 0.91864 | 0.0 | 78.15 Neigh | 0.077269 | 0.077269 | 0.077269 | 0.0 | 6.57 Comm | 0.032418 | 0.032418 | 0.032418 | 0.0 | 2.76 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.05 Other | | 0.1465 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 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 : 538599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538599 -824.48859 -824.48859 -137.16971 51.340307 -22.305456 -440.54397 -824.48859 0 538600 -824.4886 -824.4886 65.472499 106.57583 80.956567 8.8850984 -824.4886 0 538700 -824.4888 -824.4888 13.035263 -3.3671312 3.9416199 38.5313 -824.4888 0 538800 -824.4888 -824.4888 0.22472954 0.81252837 0.21972962 -0.35806936 -824.4888 0 538900 -824.4888 -824.4888 0.089303014 0.14341913 0.045349944 0.079139963 -824.4888 0 539000 -824.4888 -824.4888 1.606546e-05 -0.00089625002 -0.0011026624 0.0020471088 -824.4888 0 539043 -824.4888 -824.4888 1.119626e-05 1.3284297e-05 8.8876332e-06 1.1416849e-05 -824.4888 0 Loop time of 0.862516 on 1 procs for 444 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.488586426 -824.488798223 -824.488798223 Force two-norm initial, final = 0.540027 2.33312e-08 Force max component initial, final = 0.518823 1.56442e-08 Final line search alpha, max atom move = 1 1.56442e-08 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67671 | 0.67671 | 0.67671 | 0.0 | 78.46 Neigh | 0.063688 | 0.063688 | 0.063688 | 0.0 | 7.38 Comm | 0.028172 | 0.028172 | 0.028172 | 0.0 | 3.27 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.06 Other | | 0.09329 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 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 : 539043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539043 -824.58026 -824.58026 -418.35077 143.24916 -87.476981 -1310.8245 -824.58026 0 539100 -824.58215 -824.58215 -94.906426 -79.773075 -69.61114 -135.33506 -824.58215 0 539200 -824.58226 -824.58226 -1.3326118 -3.7188118 9.4818648 -9.7608884 -824.58226 0 539300 -824.58226 -824.58226 0.56411496 0.94245603 0.54583764 0.20405119 -824.58226 0 539400 -824.58226 -824.58226 -0.035237079 -0.19041608 0.083688126 0.0010167196 -824.58226 0 539500 -824.58226 -824.58226 -0.0032971934 -0.0090729574 0.0064621649 -0.0072807875 -824.58226 0 539600 -824.58226 -824.58226 -1.9706151e-05 0.00016664033 -0.00010781092 -0.00011794786 -824.58226 0 539700 -824.58226 -824.58226 -2.6430675e-08 -2.9137649e-08 -7.3428302e-08 2.3273926e-08 -824.58226 0 539766 -824.58226 -824.58226 -3.1499077e-08 4.3529671e-08 -2.3792787e-09 -1.3564762e-07 -824.58226 0 Loop time of 1.37485 on 1 procs for 723 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 = -824.580264474 -824.582258989 -824.582258989 Force two-norm initial, final = 1.60983 1.76064e-10 Force max component initial, final = 1.54369 1.59745e-10 Final line search alpha, max atom move = 1 1.59745e-10 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0842 | 1.0842 | 1.0842 | 0.0 | 78.86 Neigh | 0.12518 | 0.12518 | 0.12518 | 0.0 | 9.11 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 3.22 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.06 Other | | 0.1203 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59376 ave 59376 max 59376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59376 Ave neighs/atom = 511.862 Neighbor list builds = 112 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539766 -824.73365 -824.73365 -686.97284 248.51094 -144.94058 -2164.4889 -824.73365 0 539800 -824.73877 -824.73877 66.211729 151.42302 150.13955 -102.92739 -824.73877 0 539900 -824.73919 -824.73919 15.842407 23.08907 -43.597397 68.035548 -824.73919 0 540000 -824.7392 -824.7392 -1.4931979 -1.8327852 -2.0180999 -0.62870845 -824.7392 0 540100 -824.7392 -824.7392 -0.12408352 -0.53123442 -0.24820468 0.40718855 -824.7392 0 540200 -824.7392 -824.7392 0.033776011 0.19006832 0.11022937 -0.19896965 -824.7392 0 540300 -824.7392 -824.7392 -0.020597718 0.09920034 -0.067393035 -0.09360046 -824.7392 0 540400 -824.7392 -824.7392 -0.026779018 0.026807627 -0.066733066 -0.040411614 -824.7392 0 540500 -824.7392 -824.7392 -0.0045423077 -0.0033795479 -0.0049798847 -0.0052674904 -824.7392 0 540600 -824.7392 -824.7392 0.00095302892 0.00027460382 0.0018260222 0.00075846073 -824.7392 0 540700 -824.7392 -824.7392 -8.5845165e-07 2.3282272e-05 -3.0307625e-05 4.4499976e-06 -824.7392 0 540800 -824.7392 -824.7392 1.6034283e-06 2.5436048e-06 1.8934994e-06 3.7318077e-07 -824.7392 0 540857 -824.7392 -824.7392 1.9738544e-07 5.3175242e-08 4.0518716e-07 1.3379391e-07 -824.7392 0 Loop time of 2.60055 on 1 procs for 1091 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 = -824.733647631 -824.739200302 -824.739200302 Force two-norm initial, final = 2.6601 5.14206e-10 Force max component initial, final = 2.54874 4.77043e-10 Final line search alpha, max atom move = 1 4.77043e-10 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.978 | 1.978 | 1.978 | 0.0 | 76.06 Neigh | 0.30107 | 0.30107 | 0.30107 | 0.0 | 11.58 Comm | 0.095115 | 0.095115 | 0.095115 | 0.0 | 3.66 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.001174 | 0.001174 | 0.001174 | 0.0 | 0.05 Other | | 0.2249 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 Neighbor list builds = 172 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540857 -824.9498 -824.9498 -977.2913 300.86605 -216.92845 -3015.8115 -824.9498 0 540900 -824.95995 -824.95995 29.317444 16.751619 41.583884 29.616829 -824.95995 0 541000 -824.96067 -824.96067 -47.023021 -30.74014 -87.429266 -22.899656 -824.96067 0 541100 -824.96069 -824.96069 -0.64275498 -0.97432462 3.2281587 -4.182099 -824.96069 0 541200 -824.96069 -824.96069 -1.2375717 -0.79197016 -1.7835424 -1.1372025 -824.96069 0 541300 -824.96069 -824.96069 0.2511706 -0.26589692 1.2963546 -0.27694589 -824.96069 0 541400 -824.96069 -824.96069 0.0095750585 -0.00049920609 -0.0031539707 0.032378352 -824.96069 0 541500 -824.96069 -824.96069 -5.4889191e-05 -0.00097328961 0.0026443856 -0.0018357635 -824.96069 0 541600 -824.96069 -824.96069 -3.343194e-06 0.00035100376 -0.00036654455 5.511209e-06 -824.96069 0 541648 -824.96069 -824.96069 -3.9213804e-08 -7.7245063e-08 -3.3585914e-08 -6.8104357e-09 -824.96069 0 Loop time of 1.88003 on 1 procs for 791 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 = -824.949801955 -824.960693248 -824.960693248 Force two-norm initial, final = 3.70073 1.13205e-10 Force max component initial, final = 3.55058 9.09176e-11 Final line search alpha, max atom move = 1 9.09176e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4399 | 1.4399 | 1.4399 | 0.0 | 76.59 Neigh | 0.1615 | 0.1615 | 0.1615 | 0.0 | 8.59 Comm | 0.091922 | 0.091922 | 0.091922 | 0.0 | 4.89 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.04 Other | | 0.1856 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 126 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 : 541648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541648 -825.22991 -825.22991 -1219.1057 377.19605 -258.00459 -3776.5087 -825.22991 0 541700 -825.24677 -825.24677 -137.46139 19.422998 -4.7155691 -427.0916 -825.24677 0 541800 -825.24758 -825.24758 22.968154 41.021246 35.602398 -7.7191824 -825.24758 0 541900 -825.2476 -825.2476 4.0471617 27.163905 -5.231885 -9.7905345 -825.2476 0 542000 -825.2476 -825.2476 -0.13017342 -0.008851134 -0.081137854 -0.30053128 -825.2476 0 542100 -825.2476 -825.2476 0.010622248 0.017882863 -0.020959077 0.034942959 -825.2476 0 542112 -825.2476 -825.2476 0.0010261227 0.00048848762 0.0053996882 -0.0028098076 -825.2476 0 Loop time of 1.80348 on 1 procs for 464 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 = -825.229910439 -825.247597261 -825.247597261 Force two-norm initial, final = 4.6362 7.73814e-06 Force max component initial, final = 4.44508 6.35385e-06 Final line search alpha, max atom move = 1 6.35385e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 63.84 Neigh | 0.35411 | 0.35411 | 0.35411 | 0.0 | 19.63 Comm | 0.12224 | 0.12224 | 0.12224 | 0.0 | 6.78 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.03 Other | | 0.1751 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542112 -825.57338 -825.57338 -1473.811 406.28355 -319.05136 -4508.6652 -825.57338 0 542200 -825.59859 -825.59859 -73.723363 -106.64801 -50.707647 -63.814426 -825.59859 0 542300 -825.599 -825.599 22.44542 25.294636 -17.54629 59.587915 -825.599 0 542400 -825.59901 -825.59901 2.7059174 21.559614 -17.604736 4.1628741 -825.59901 0 542500 -825.59901 -825.59901 -0.37708869 0.36376008 -0.42774116 -1.067285 -825.59901 0 542600 -825.59902 -825.59902 -0.54715203 -0.71620778 -0.55590249 -0.36934583 -825.59902 0 542700 -825.59902 -825.59902 -0.00034790097 -0.00067383811 -0.0014806866 0.0011108218 -825.59902 0 542800 -825.59902 -825.59902 -6.5218438e-05 -1.053307e-05 -6.4511767e-05 -0.00012061048 -825.59902 0 542839 -825.59902 -825.59902 4.2956072e-08 -4.3556606e-06 8.5574637e-06 -4.0729349e-06 -825.59902 0 Loop time of 1.57725 on 1 procs for 727 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 = -825.573380289 -825.599015071 -825.599015071 Force two-norm initial, final = 5.53191 1.2338e-08 Force max component initial, final = 5.30521 1.0066e-08 Final line search alpha, max atom move = 1 1.0066e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1532 | 1.1532 | 1.1532 | 0.0 | 73.11 Neigh | 0.2165 | 0.2165 | 0.2165 | 0.0 | 13.73 Comm | 0.063111 | 0.063111 | 0.063111 | 0.0 | 4.00 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.05 Other | | 0.1435 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 186 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542839 -825.97594 -825.97594 -1675.5464 449.43352 -357.58626 -5118.4864 -825.97594 0 542900 -826.0082 -826.0082 242.94143 -145.36015 1078.8312 -204.64676 -826.0082 0 543000 -826.00976 -826.00976 4.5194847 -2.8160345 11.150282 5.2242065 -826.00976 0 543100 -826.00977 -826.00977 3.0104532 -1.5741014 -2.652589 13.25805 -826.00977 0 543200 -826.00978 -826.00978 -2.2217546 1.7572433 -2.0266897 -6.3958175 -826.00978 0 543300 -826.00978 -826.00978 0.035078369 0.046361045 -0.022986356 0.081860419 -826.00978 0 543400 -826.00978 -826.00978 -0.15137327 -0.0041178611 -0.23215213 -0.2178498 -826.00978 0 543500 -826.00978 -826.00978 -0.061483086 -0.12677261 -0.061972704 0.0042960601 -826.00978 0 543600 -826.00978 -826.00978 -0.0024019119 -0.0021544334 -0.0022385317 -0.0028127705 -826.00978 0 543643 -826.00978 -826.00978 3.1530593e-05 -7.4457006e-05 0.00021151101 -4.246222e-05 -826.00978 0 Loop time of 3.07783 on 1 procs for 804 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 = -825.975935231 -826.009776415 -826.009776415 Force two-norm initial, final = 6.28101 2.72575e-07 Force max component initial, final = 6.02057 2.48698e-07 Final line search alpha, max atom move = 1 2.48698e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2291 | 2.2291 | 2.2291 | 0.0 | 72.42 Neigh | 0.40346 | 0.40346 | 0.40346 | 0.0 | 13.11 Comm | 0.10411 | 0.10411 | 0.10411 | 0.0 | 3.38 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.03 Other | | 0.34 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 184 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 : 543643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543643 -826.4275 -826.4275 -1847.2997 438.69156 -386.41313 -5594.1774 -826.4275 0 543700 -826.46725 -826.46725 40.740259 47.554607 35.714159 38.952012 -826.46725 0 543800 -826.46852 -826.46852 37.116029 -4.1261252 70.845209 44.629003 -826.46852 0 543900 -826.46853 -826.46853 -0.024643972 -0.95731819 -0.37270246 1.2560887 -826.46853 0 544000 -826.46854 -826.46854 -0.67267946 -0.46862675 -0.86727024 -0.68214139 -826.46854 0 544100 -826.46854 -826.46854 8.5204002e-05 0.00029411554 0.00048200775 -0.00052051129 -826.46854 0 544103 -826.46854 -826.46854 -0.00012396832 0.0014751188 -0.001957585 0.00011056123 -826.46854 0 Loop time of 1.171 on 1 procs for 460 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 = -826.427504254 -826.468536246 -826.468536246 Force two-norm initial, final = 6.85918 3.25777e-06 Force max component initial, final = 6.5774 2.30075e-06 Final line search alpha, max atom move = 1 2.30075e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7846 | 0.7846 | 0.7846 | 0.0 | 67.00 Neigh | 0.23506 | 0.23506 | 0.23506 | 0.0 | 20.07 Comm | 0.03886 | 0.03886 | 0.03886 | 0.0 | 3.32 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.05 Other | | 0.1118 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 162 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544103 -826.90732 -826.90732 -1887.864 409.81618 -373.71008 -5699.698 -826.90732 0 544200 -826.95067 -826.95067 -174.43433 -121.46935 -385.02887 -16.804775 -826.95067 0 544300 -826.95115 -826.95115 8.993278 22.470824 -4.3639398 8.8729493 -826.95115 0 544400 -826.95115 -826.95115 -1.928248 4.7113136 -4.4454127 -6.050645 -826.95115 0 544500 -826.95115 -826.95115 -1.1555388 -0.7957043 -1.5207426 -1.1501695 -826.95115 0 544600 -826.95116 -826.95116 -0.22831019 -1.9980206 1.2734447 0.039645374 -826.95116 0 544700 -826.95116 -826.95116 0.26429922 0.15466165 0.52544673 0.11278926 -826.95116 0 544800 -826.95116 -826.95116 -0.088761613 -0.025015173 -0.116089 -0.12518067 -826.95116 0 544900 -826.95116 -826.95116 -0.0015024584 0.00060245035 0.0013487459 -0.0064585714 -826.95116 0 545000 -826.95116 -826.95116 0.0007153355 -0.0007405977 0.0010230661 0.0018635381 -826.95116 0 545100 -826.95116 -826.95116 -0.00086103897 -0.00049914826 -0.0014093025 -0.00067466617 -826.95116 0 545200 -826.95116 -826.95116 -7.3109382e-06 -1.6422119e-05 1.9584408e-06 -7.4691367e-06 -826.95116 0 545214 -826.95116 -826.95116 -2.2544718e-06 1.1146191e-07 2.082664e-07 -7.0831438e-06 -826.95116 0 Loop time of 3.34852 on 1 procs for 1111 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 = -826.907324876 -826.951155223 -826.951155223 Force two-norm initial, final = 6.99094 8.37919e-09 Force max component initial, final = 6.69846 8.32483e-09 Final line search alpha, max atom move = 1 8.32483e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.588 | 2.588 | 2.588 | 0.0 | 77.29 Neigh | 0.3857 | 0.3857 | 0.3857 | 0.0 | 11.52 Comm | 0.123 | 0.123 | 0.123 | 0.0 | 3.67 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.04 Other | | 0.2502 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 231 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545214 -827.3759 -827.3759 -1809.998 335.49111 -379.17014 -5386.3151 -827.3759 0 545300 -827.41466 -827.41466 -41.111111 -154.10192 45.924036 -15.155446 -827.41466 0 545400 -827.41559 -827.41559 -9.0206397 -9.8295939 -20.189345 2.9570203 -827.41559 0 545500 -827.4156 -827.4156 0.30871453 -7.656659 -6.0354005 14.618203 -827.4156 0 545600 -827.4156 -827.4156 0.41728054 0.55125306 0.64984702 0.050741549 -827.4156 0 545700 -827.4156 -827.4156 -0.023519432 -0.18860027 0.35235287 -0.23431089 -827.4156 0 545800 -827.4156 -827.4156 -0.19302737 -0.20287117 -0.16820336 -0.20800759 -827.4156 0 545900 -827.4156 -827.4156 -0.0001222596 -0.007033347 0.0033007167 0.0033658515 -827.4156 0 546000 -827.4156 -827.4156 -0.00027887225 -0.0046439904 0.0023598216 0.0014475521 -827.4156 0 546100 -827.4156 -827.4156 -9.5503527e-08 -3.6834188e-07 1.2918024e-06 -1.2099711e-06 -827.4156 0 546149 -827.4156 -827.4156 3.6432904e-08 -9.468201e-09 4.2618636e-07 -3.0741944e-07 -827.4156 0 Loop time of 2.9689 on 1 procs for 935 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 = -827.375903217 -827.415600077 -827.415600077 Force two-norm initial, final = 6.60868 6.33639e-10 Force max component initial, final = 6.32736 5.00474e-10 Final line search alpha, max atom move = 1 5.00474e-10 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2067 | 2.2067 | 2.2067 | 0.0 | 74.33 Neigh | 0.40255 | 0.40255 | 0.40255 | 0.0 | 13.56 Comm | 0.1224 | 0.1224 | 0.1224 | 0.0 | 4.12 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.04 Other | | 0.2359 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 177 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 : 546149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546149 -827.77195 -827.77195 -1541.1053 173.36423 -291.82555 -4504.8547 -827.77195 0 546200 -827.79743 -827.79743 7.9486139 13.573789 39.404805 -29.132752 -827.79743 0 546300 -827.79901 -827.79901 -14.216854 -16.479938 -3.2876832 -22.88294 -827.79901 0 546400 -827.79904 -827.79904 -1.7079121 -10.08203 0.94276021 4.0155338 -827.79904 0 546500 -827.79905 -827.79905 1.1511182 1.1227095 1.1991501 1.1314951 -827.79905 0 546600 -827.79905 -827.79905 -0.26557187 -0.10109491 0.59365539 -1.2892761 -827.79905 0 546700 -827.79905 -827.79905 -0.0040451116 0.010866764 -0.018203759 -0.0047983398 -827.79905 0 546800 -827.79905 -827.79905 -0.0061557216 -0.040311453 0.0074174857 0.014426803 -827.79905 0 546900 -827.79905 -827.79905 -0.00024784755 0.0037509012 0.005038796 -0.0095332398 -827.79905 0 547000 -827.79905 -827.79905 4.3968024e-07 5.2392516e-06 -8.1063594e-06 4.1861486e-06 -827.79905 0 547100 -827.79905 -827.79905 -1.1752591e-07 -1.7132814e-07 -6.7815952e-08 -1.1343365e-07 -827.79905 0 547168 -827.79905 -827.79905 3.1098642e-08 1.0849005e-08 1.4266337e-08 6.8180585e-08 -827.79905 0 Loop time of 2.53242 on 1 procs for 1019 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 = -827.771948092 -827.799048074 -827.799048074 Force two-norm initial, final = 5.51553 1.42721e-10 Force max component initial, final = 5.28974 8.00654e-11 Final line search alpha, max atom move = 1 8.00654e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9298 | 1.9298 | 1.9298 | 0.0 | 76.20 Neigh | 0.2195 | 0.2195 | 0.2195 | 0.0 | 8.67 Comm | 0.1177 | 0.1177 | 0.1177 | 0.0 | 4.65 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.01 Modify | 0.0011411 | 0.0011411 | 0.0011411 | 0.0 | 0.05 Other | | 0.2641 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547168 -828.01876 -828.01876 -927.16882 34.286884 -117.41994 -2698.3734 -828.01876 0 547200 -828.02757 -828.02757 56.332597 -29.70201 248.16668 -49.46688 -828.02757 0 547300 -828.02845 -828.02845 -41.689775 -129.26875 -89.31363 93.51306 -828.02845 0 547400 -828.02847 -828.02847 5.3160792 10.034132 5.154455 0.75965079 -828.02847 0 547500 -828.02848 -828.02848 0.5338037 0.89824055 0.059758793 0.64341175 -828.02848 0 547600 -828.02848 -828.02848 0.89592472 -1.6715036 4.9128795 -0.55360172 -828.02848 0 547700 -828.02848 -828.02848 0.28710603 0.44683116 0.24036323 0.1741237 -828.02848 0 547800 -828.02848 -828.02848 0.18113601 0.1000772 0.13307929 0.31025156 -828.02848 0 547900 -828.02848 -828.02848 0.007175898 -0.0057205345 0.040927103 -0.013678874 -828.02848 0 548000 -828.02848 -828.02848 0.003466326 -0.0099703022 0.01336416 0.00700512 -828.02848 0 548100 -828.02848 -828.02848 0.00011261172 -0.00017981714 8.8024345e-05 0.00042962796 -828.02848 0 548171 -828.02848 -828.02848 -1.7725582e-05 -4.3703834e-05 -0.00012337921 0.0001139063 -828.02848 0 Loop time of 2.62486 on 1 procs for 1003 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 = -828.018759421 -828.028476084 -828.028476084 Force two-norm initial, final = 3.30281 2.04105e-07 Force max component initial, final = 3.16746 1.44804e-07 Final line search alpha, max atom move = 1 1.44804e-07 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9144 | 1.9144 | 1.9144 | 0.0 | 72.93 Neigh | 0.33549 | 0.33549 | 0.33549 | 0.0 | 12.78 Comm | 0.080609 | 0.080609 | 0.080609 | 0.0 | 3.07 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.04 Other | | 0.2931 | | | 11.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548171 -828.0509 -828.0509 -88.447361 -125.87718 123.14912 -262.61403 -828.0509 0 548200 -828.05099 -828.05099 -7.7574891 -5.7330407 -6.4567855 -11.082641 -828.05099 0 548300 -828.051 -828.051 -0.96605827 -0.66527346 -0.6385058 -1.5943956 -828.051 0 548400 -828.051 -828.051 -0.051110909 0.38960317 0.19710953 -0.74004543 -828.051 0 548500 -828.051 -828.051 0.4075995 0.24226559 0.30906322 0.6714697 -828.051 0 548600 -828.051 -828.051 0.0024275953 0.001685583 0.00074159785 0.004855605 -828.051 0 548700 -828.051 -828.051 -0.0013018104 -0.0014710406 -0.0016593348 -0.00077505569 -828.051 0 548800 -828.051 -828.051 1.1265641e-06 9.228162e-06 5.5584376e-06 -1.1406907e-05 -828.051 0 548900 -828.051 -828.051 5.1179331e-07 -9.5821821e-06 -1.4303454e-05 2.5421016e-05 -828.051 0 549000 -828.051 -828.051 1.4714394e-07 8.0197137e-08 1.4917803e-07 2.1205665e-07 -828.051 0 549100 -828.051 -828.051 5.6420237e-08 6.1281476e-08 3.2183147e-08 7.5796086e-08 -828.051 0 549146 -828.051 -828.051 2.8144351e-08 -6.8905618e-10 2.4144871e-08 6.0977237e-08 -828.051 0 Loop time of 2.17479 on 1 procs for 975 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 = -828.050903473 -828.050996969 -828.050996969 Force two-norm initial, final = 0.382642 9.43945e-11 Force max component initial, final = 0.308209 7.15644e-11 Final line search alpha, max atom move = 1 7.15644e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8486 | 1.8486 | 1.8486 | 0.0 | 85.00 Neigh | 0.042912 | 0.042912 | 0.042912 | 0.0 | 1.97 Comm | 0.060846 | 0.060846 | 0.060846 | 0.0 | 2.80 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.05 Other | | 0.2212 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 549146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549146 -827.85825 -827.85825 779.79392 -348.32942 360.5721 2327.1391 -827.85825 0 549200 -827.8647 -827.8647 44.229757 65.389203 26.549953 40.750114 -827.8647 0 549300 -827.86496 -827.86496 -8.0682095 -3.9688999 -3.9873864 -16.248342 -827.86496 0 549400 -827.865 -827.865 1.925604 1.3450748 0.61260431 3.819133 -827.865 0 549500 -827.865 -827.865 -0.91941776 -1.4573956 -1.4985015 0.19764372 -827.865 0 549600 -827.865 -827.865 0.43734418 0.31232196 0.84449601 0.15521458 -827.865 0 549700 -827.865 -827.865 0.006934112 0.0072423356 0.0069868987 0.0065731018 -827.865 0 549800 -827.865 -827.865 0.00023887641 0.0002441381 0.00050573305 -3.3241917e-05 -827.865 0 549900 -827.865 -827.865 1.6354312e-06 -7.5421482e-07 -1.5297335e-06 7.190242e-06 -827.865 0 550000 -827.865 -827.865 1.9725368e-08 4.1232227e-08 7.8902291e-09 1.0053649e-08 -827.865 0 550062 -827.865 -827.865 2.1826325e-08 1.1118919e-08 4.2334136e-08 1.2025919e-08 -827.865 0 Loop time of 2.99308 on 1 procs for 916 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 = -827.858253146 -827.864996365 -827.864996365 Force two-norm initial, final = 2.90825 5.74112e-11 Force max component initial, final = 2.73113 4.96882e-11 Final line search alpha, max atom move = 1 4.96882e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1741 | 2.1741 | 2.1741 | 0.0 | 72.64 Neigh | 0.34757 | 0.34757 | 0.34757 | 0.0 | 11.61 Comm | 0.14653 | 0.14653 | 0.14653 | 0.0 | 4.90 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.04 Other | | 0.3235 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 133 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 : 550062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550062 -827.49824 -827.49824 1501.6773 -523.04975 550.97216 4477.1094 -827.49824 0 550100 -827.52036 -827.52036 44.424251 584.26884 -520.46169 69.465597 -827.52036 0 550200 -827.52175 -827.52175 -28.906847 -68.262487 -2.1786343 -16.279419 -827.52175 0 550300 -827.52177 -827.52177 4.8222527 1.4735123 6.5189364 6.4743093 -827.52177 0 550400 -827.52178 -827.52178 -3.535037 -11.04491 -4.3921401 4.8319388 -827.52178 0 550500 -827.52178 -827.52178 -0.94512905 -0.52981978 -1.132063 -1.1735043 -827.52178 0 550600 -827.52178 -827.52178 0.052278987 0.034091599 0.044353771 0.07839159 -827.52178 0 550700 -827.52178 -827.52178 -0.029313915 -0.024613717 -0.047095649 -0.016232379 -827.52178 0 550800 -827.52178 -827.52178 0.0054782002 0.0076081481 0.0018726653 0.0069537871 -827.52178 0 550900 -827.52178 -827.52178 1.0456907e-05 3.7594616e-05 2.5283666e-05 -3.1507562e-05 -827.52178 0 551000 -827.52178 -827.52178 1.4241177e-06 1.130571e-06 1.9136604e-06 1.2281217e-06 -827.52178 0 551037 -827.52178 -827.52178 5.2895362e-09 -1.6006142e-08 -1.1018312e-09 3.2976582e-08 -827.52178 0 Loop time of 3.22487 on 1 procs for 975 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 = -827.498239699 -827.521778446 -827.521778446 Force two-norm initial, final = 5.54975 7.59318e-11 Force max component initial, final = 5.25513 3.87043e-11 Final line search alpha, max atom move = 1 3.87043e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4103 | 2.4103 | 2.4103 | 0.0 | 74.74 Neigh | 0.4439 | 0.4439 | 0.4439 | 0.0 | 13.76 Comm | 0.11809 | 0.11809 | 0.11809 | 0.0 | 3.66 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.04 Other | | 0.251 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 173 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551037 -827.05552 -827.05552 1986.044 -552.33394 663.09548 5847.3705 -827.05552 0 551100 -827.09211 -827.09211 -44.617224 359.82678 -146.78172 -346.89672 -827.09211 0 551200 -827.09332 -827.09332 -17.854512 22.521085 -40.902887 -35.181734 -827.09332 0 551300 -827.09336 -827.09336 7.3697447 9.6905193 20.247385 -7.8286699 -827.09336 0 551400 -827.09336 -827.09336 7.2611386 2.0708746 9.5931166 10.119425 -827.09336 0 551500 -827.09336 -827.09336 0.07149357 0.0665241 0.09277797 0.05517864 -827.09336 0 551600 -827.09336 -827.09336 0.029872775 0.043872076 0.0039338756 0.041812374 -827.09336 0 551700 -827.09336 -827.09336 0.04727456 0.054292036 0.080075962 0.0074556817 -827.09336 0 551800 -827.09336 -827.09336 0.00076693612 -0.0013676064 0.0059176442 -0.0022492294 -827.09336 0 551900 -827.09336 -827.09336 6.4126995e-07 8.352666e-07 4.8663312e-07 6.0191012e-07 -827.09336 0 551940 -827.09336 -827.09336 8.8649205e-07 9.5729135e-07 6.7896905e-07 1.0232158e-06 -827.09336 0 Loop time of 2.94633 on 1 procs for 903 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 = -827.055519196 -827.093361981 -827.093361981 Force two-norm initial, final = 7.21688 1.89799e-09 Force max component initial, final = 6.86548 1.20129e-09 Final line search alpha, max atom move = 1 1.20129e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1633 | 2.1633 | 2.1633 | 0.0 | 73.42 Neigh | 0.45651 | 0.45651 | 0.45651 | 0.0 | 15.49 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 3.83 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.03 Other | | 0.2125 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 187 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551940 -826.59988 -826.59988 2088.7604 -661.01271 657.41564 6269.8784 -826.59988 0 552000 -826.64173 -826.64173 -180.37878 -143.15207 -166.06351 -231.92075 -826.64173 0 552100 -826.64249 -826.64249 28.375458 3.8455292 65.848197 15.432646 -826.64249 0 552200 -826.64252 -826.64252 -1.7700278 0.10791314 -9.1627675 3.7447708 -826.64252 0 552300 -826.64252 -826.64252 -0.16690047 -0.70163705 -0.74344066 0.9443763 -826.64252 0 552400 -826.64252 -826.64252 0.67025385 -0.14154544 0.29119221 1.8611148 -826.64252 0 552500 -826.64252 -826.64252 0.14959033 0.13833206 -0.010581674 0.3210206 -826.64252 0 552600 -826.64252 -826.64252 0.022176473 0.0238855 0.041391273 0.0012526453 -826.64252 0 552700 -826.64252 -826.64252 0.0059683845 0.01071203 0.013990107 -0.0067969836 -826.64252 0 552800 -826.64252 -826.64252 0.06375391 0.043169944 0.093790163 0.054301623 -826.64252 0 552900 -826.64252 -826.64252 0.002452853 -0.0060313144 0.00092595651 0.012463917 -826.64252 0 553000 -826.64252 -826.64252 0.0030874318 0.016985644 0.017435964 -0.025159313 -826.64252 0 553100 -826.64252 -826.64252 1.9945982e-06 1.9396661e-06 1.9167781e-06 2.1273504e-06 -826.64252 0 553146 -826.64252 -826.64252 -3.2635035e-08 -3.5199678e-08 -5.4745408e-08 -7.9600183e-09 -826.64252 0 Loop time of 3.67567 on 1 procs for 1206 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 = -826.599881496 -826.642520867 -826.642520867 Force two-norm initial, final = 7.73855 1.63403e-10 Force max component initial, final = 7.36433 6.43233e-11 Final line search alpha, max atom move = 1 6.43233e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8178 | 2.8178 | 2.8178 | 0.0 | 76.66 Neigh | 0.37374 | 0.37374 | 0.37374 | 0.0 | 10.17 Comm | 0.13247 | 0.13247 | 0.13247 | 0.0 | 3.60 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.04 Other | | 0.35 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59633 ave 59633 max 59633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59633 Ave neighs/atom = 514.078 Neighbor list builds = 191 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553146 -826.17275 -826.17275 2034.1343 -631.94239 611.18126 6123.164 -826.17275 0 553200 -826.21062 -826.21062 -285.36177 -115.02075 -91.585375 -649.47918 -826.21062 0 553300 -826.2126 -826.2126 16.319758 44.961506 -11.976418 15.974186 -826.2126 0 553400 -826.21262 -826.21262 -1.1080483 -2.3370881 -2.4810335 1.4939767 -826.21262 0 553500 -826.21262 -826.21262 7.9270081 21.989826 13.072738 -11.28154 -826.21262 0 553600 -826.21263 -826.21263 0.10063405 0.25203552 0.23672848 -0.18686186 -826.21263 0 553700 -826.21263 -826.21263 0.14376122 0.10561902 0.20671111 0.11895352 -826.21263 0 553800 -826.21263 -826.21263 0.080723187 0.074788608 0.022752841 0.14462811 -826.21263 0 553900 -826.21263 -826.21263 0.014420361 0.0072996688 0.0052265102 0.030734903 -826.21263 0 553905 -826.21263 -826.21263 -0.00034746872 -0.00076411881 -0.00075402389 0.00047573654 -826.21263 0 Loop time of 2.2881 on 1 procs for 759 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.172749055 -826.212625443 -826.212625443 Force two-norm initial, final = 7.54589 2.06782e-06 Force max component initial, final = 7.19494 8.98327e-07 Final line search alpha, max atom move = 1 8.98327e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7613 | 1.7613 | 1.7613 | 0.0 | 76.98 Neigh | 0.24266 | 0.24266 | 0.24266 | 0.0 | 10.61 Comm | 0.078812 | 0.078812 | 0.078812 | 0.0 | 3.44 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.04 Other | | 0.2042 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59553 ave 59553 max 59553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59553 Ave neighs/atom = 513.388 Neighbor list builds = 191 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553905 -825.79663 -825.79663 1813.5773 -600.56595 535.11173 5506.1861 -825.79663 0 554000 -825.82853 -825.82853 21.630447 -7.4799713 10.691997 61.679316 -825.82853 0 554100 -825.82891 -825.82891 -11.763923 -20.482978 -12.480028 -2.3287644 -825.82891 0 554200 -825.82891 -825.82891 1.6453396 3.0705959 -3.49847 5.3638928 -825.82891 0 554300 -825.82891 -825.82891 0.064362997 -0.29134184 0.67128558 -0.18685475 -825.82891 0 554400 -825.82891 -825.82891 -0.17488733 -0.34109273 -0.20088579 0.017316527 -825.82891 0 554500 -825.82891 -825.82891 -0.27843613 -0.0074683046 -0.64559376 -0.18224632 -825.82891 0 554600 -825.82891 -825.82891 -0.20501355 -0.12828579 -0.51373795 0.026983101 -825.82891 0 554700 -825.82891 -825.82891 -0.0052696185 0.012050791 -0.0014988133 -0.026360834 -825.82891 0 554800 -825.82891 -825.82891 -0.00031654905 -0.00024493246 -0.00046031922 -0.00024439548 -825.82891 0 554900 -825.82891 -825.82891 -1.8730803e-06 -2.1514727e-06 -2.1375251e-06 -1.3302432e-06 -825.82891 0 555000 -825.82891 -825.82891 8.2328849e-08 5.3779401e-08 -1.1409193e-08 2.0461634e-07 -825.82891 0 555068 -825.82891 -825.82891 -8.7780649e-09 -1.1397781e-08 -1.4749197e-08 -1.872169e-10 -825.82891 0 Loop time of 3.52573 on 1 procs for 1163 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 = -825.796628457 -825.828912005 -825.828912005 Force two-norm initial, final = 6.78754 3.31034e-11 Force max component initial, final = 6.47263 1.73437e-11 Final line search alpha, max atom move = 1 1.73437e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6709 | 2.6709 | 2.6709 | 0.0 | 75.75 Neigh | 0.39695 | 0.39695 | 0.39695 | 0.0 | 11.26 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 3.23 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0013497 | 0.0013497 | 0.0013497 | 0.0 | 0.04 Other | | 0.3425 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59481 ave 59481 max 59481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59481 Ave neighs/atom = 512.767 Neighbor list builds = 153 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 : 555068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555068 -825.47987 -825.47987 1544.282 -517.59965 441.79201 4708.6536 -825.47987 0 555100 -825.50202 -825.50202 -38.622245 -13.559931 53.198893 -155.5057 -825.50202 0 555200 -825.50348 -825.50348 -3.6263011 -33.517113 36.915901 -14.277692 -825.50348 0 555300 -825.50351 -825.50351 -3.7602054 -1.0614036 -5.8819554 -4.3372573 -825.50351 0 555400 -825.50351 -825.50351 -0.72432172 -1.7494974 -6.0948261 5.6713584 -825.50351 0 555500 -825.50351 -825.50351 0.019484865 0.07519785 -0.17083644 0.15409319 -825.50351 0 555600 -825.50351 -825.50351 0.013384975 0.0042609935 0.0089026603 0.026991273 -825.50351 0 555668 -825.50351 -825.50351 0.0050060363 0.0039995057 0.003718358 0.0073002452 -825.50351 0 Loop time of 1.77606 on 1 procs for 600 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 = -825.479871509 -825.503509614 -825.503509614 Force two-norm initial, final = 5.80074 1.45503e-05 Force max component initial, final = 5.5372 8.58467e-06 Final line search alpha, max atom move = 1 8.58467e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2996 | 1.2996 | 1.2996 | 0.0 | 73.17 Neigh | 0.20159 | 0.20159 | 0.20159 | 0.0 | 11.35 Comm | 0.073083 | 0.073083 | 0.073083 | 0.0 | 4.11 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.04 Other | | 0.2009 | | | 11.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 147 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555668 -825.22649 -825.22649 1239.3149 -426.14259 351.96022 3792.1269 -825.22649 0 555700 -825.24071 -825.24071 142.94679 297.46452 219.62504 -88.249179 -825.24071 0 555800 -825.24191 -825.24191 4.7812785 -10.168252 21.753177 2.7589106 -825.24191 0 555900 -825.24196 -825.24196 -4.1080403 -5.3255461 -1.9028456 -5.0957292 -825.24196 0 556000 -825.24197 -825.24197 -1.0123704 -0.56932291 -0.76526816 -1.70252 -825.24197 0 556100 -825.24197 -825.24197 -0.71374434 -0.72422219 -2.0253747 0.60836388 -825.24197 0 556200 -825.24197 -825.24197 -0.016016283 -0.044031766 -0.019480401 0.015463318 -825.24197 0 556300 -825.24197 -825.24197 -0.0055760199 -0.013582 -0.0067029266 0.0035568671 -825.24197 0 556400 -825.24197 -825.24197 -0.0098030013 -0.002196888 -0.017163185 -0.010048931 -825.24197 0 556500 -825.24197 -825.24197 -2.3218245e-07 1.9979839e-06 4.4066865e-06 -7.1012177e-06 -825.24197 0 556565 -825.24197 -825.24197 2.3981867e-07 9.2485727e-07 3.1103202e-07 -5.1643328e-07 -825.24197 0 Loop time of 2.54199 on 1 procs for 897 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 = -825.226492499 -825.241965583 -825.241965583 Force two-norm initial, final = 4.6715 1.332e-09 Force max component initial, final = 4.46087 1.08829e-09 Final line search alpha, max atom move = 1 1.08829e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8914 | 1.8914 | 1.8914 | 0.0 | 74.41 Neigh | 0.24819 | 0.24819 | 0.24819 | 0.0 | 9.76 Comm | 0.10876 | 0.10876 | 0.10876 | 0.0 | 4.28 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.04 Other | | 0.2924 | | | 11.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 183 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556565 -825.03696 -825.03696 943.2298 -332.97488 265.43763 2897.2267 -825.03696 0 556600 -825.04522 -825.04522 55.655922 -63.752286 123.44811 107.27194 -825.04522 0 556700 -825.04579 -825.04579 35.620335 80.359932 58.714116 -32.213043 -825.04579 0 556800 -825.04584 -825.04584 2.1993092 4.2744647 0.6748891 1.6485738 -825.04584 0 556900 -825.04584 -825.04584 -1.9209816 -4.8059902 0.056515561 -1.01347 -825.04584 0 557000 -825.04584 -825.04584 -1.2099416 -0.40802172 -1.9303257 -1.2914774 -825.04584 0 557100 -825.04584 -825.04584 -0.011067493 -0.030459709 -0.0060235776 0.0032808077 -825.04584 0 557200 -825.04584 -825.04584 -0.00031525691 0.0011679361 -0.00099258939 -0.0011211174 -825.04584 0 557300 -825.04584 -825.04584 -3.1920659e-08 3.2207688e-06 -2.7103039e-06 -6.0622689e-07 -825.04584 0 557367 -825.04584 -825.04584 3.7864763e-07 2.1219325e-07 5.2977692e-07 3.9397272e-07 -825.04584 0 Loop time of 1.83072 on 1 procs for 802 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 = -825.036962089 -825.045837735 -825.045837735 Force two-norm initial, final = 3.56449 8.37161e-10 Force max component initial, final = 3.40909 6.23494e-10 Final line search alpha, max atom move = 1 6.23494e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3339 | 1.3339 | 1.3339 | 0.0 | 72.86 Neigh | 0.23153 | 0.23153 | 0.23153 | 0.0 | 12.65 Comm | 0.08847 | 0.08847 | 0.08847 | 0.0 | 4.83 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.1758 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 557367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557367 -824.91148 -824.91148 608.08406 -249.62073 176.26256 1897.6104 -824.91148 0 557400 -824.91515 -824.91515 40.048607 32.452458 34.492361 53.201 -824.91515 0 557500 -824.9154 -824.9154 1.395513 26.109528 -29.718007 7.7950176 -824.9154 0 557600 -824.91541 -824.91541 -3.2034541 -0.52864632 -8.1398569 -0.941859 -824.91541 0 557700 -824.91541 -824.91541 0.21843951 -1.419129 4.3352305 -2.260783 -824.91541 0 557800 -824.91541 -824.91541 0.54589392 0.39949837 0.70616838 0.532015 -824.91541 0 557900 -824.91541 -824.91541 0.19995697 0.41495224 -0.11925212 0.30417079 -824.91541 0 558000 -824.91541 -824.91541 0.12636469 0.10572094 0.21860465 0.054768475 -824.91541 0 558100 -824.91541 -824.91541 0.027849935 0.042153686 -0.054554382 0.095950502 -824.91541 0 558200 -824.91541 -824.91541 0.097347393 0.16582309 0.028238256 0.09798083 -824.91541 0 558300 -824.91541 -824.91541 0.0010110681 0.0049718553 -0.0038484208 0.0019097698 -824.91541 0 558400 -824.91541 -824.91541 -0.00060667821 -0.00061098524 -0.00097484878 -0.00023420059 -824.91541 0 558500 -824.91541 -824.91541 -5.8141581e-07 -9.202601e-07 -2.0393728e-07 -6.2005005e-07 -824.91541 0 558540 -824.91541 -824.91541 2.1658271e-08 -5.8939145e-08 1.5308355e-07 -2.9169591e-08 -824.91541 0 Loop time of 2.59724 on 1 procs for 1173 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 = -824.911484508 -824.915411031 -824.915411031 Force two-norm initial, final = 2.34058 2.39986e-10 Force max component initial, final = 2.23334 1.8019e-10 Final line search alpha, max atom move = 1 1.8019e-10 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1142 | 2.1142 | 2.1142 | 0.0 | 81.40 Neigh | 0.19367 | 0.19367 | 0.19367 | 0.0 | 7.46 Comm | 0.075963 | 0.075963 | 0.075963 | 0.0 | 2.92 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.05 Other | | 0.2117 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558540 -824.849 -824.849 314.0753 -88.451949 85.063566 945.61429 -824.849 0 558600 -824.84994 -824.84994 -16.431897 -9.8493437 -24.573172 -14.873174 -824.84994 0 558700 -824.85 -824.85 -0.50738989 -0.32001181 -1.3315844 0.12942653 -824.85 0 558800 -824.85 -824.85 -1.833967 -1.0745689 -1.9604329 -2.4668992 -824.85 0 558900 -824.85 -824.85 -0.23146477 -0.44559211 -0.49229089 0.24348868 -824.85 0 559000 -824.85 -824.85 -0.20397221 -0.32270843 -0.019334822 -0.26987338 -824.85 0 559100 -824.85 -824.85 -0.17680162 -0.52058437 -0.28052429 0.27070382 -824.85 0 559200 -824.85 -824.85 -0.094596653 -0.03844815 0.080568847 -0.32591066 -824.85 0 559300 -824.85 -824.85 -0.026124845 -0.019320908 -0.027766604 -0.031287025 -824.85 0 559400 -824.85 -824.85 0.0006225543 -5.4657702e-05 -0.00013274778 0.0020550684 -824.85 0 559500 -824.85 -824.85 0.00051966757 0.00027076619 0.0004747512 0.00081348531 -824.85 0 559600 -824.85 -824.85 6.6762439e-07 -7.2483852e-05 9.3366875e-05 -1.8880149e-05 -824.85 0 559694 -824.85 -824.85 5.5350149e-08 5.5412395e-08 5.3020845e-08 5.7617205e-08 -824.85 0 Loop time of 2.9614 on 1 procs for 1154 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 = -824.848999542 -824.849996073 -824.849996073 Force two-norm initial, final = 1.16168 1.25333e-10 Force max component initial, final = 1.11307 6.78206e-11 Final line search alpha, max atom move = 1 6.78206e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3756 | 2.3756 | 2.3756 | 0.0 | 80.22 Neigh | 0.097217 | 0.097217 | 0.097217 | 0.0 | 3.28 Comm | 0.11491 | 0.11491 | 0.11491 | 0.0 | 3.88 Output | 0.0031734 | 0.0031734 | 0.0031734 | 0.0 | 0.11 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.05 Other | | 0.3691 | | | 12.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 559694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559694 -824.84925 -824.84925 -0.82315906 -9.1272325 8.5483725 -1.8906171 -824.84925 0 559700 -824.84925 -824.84925 0.75754976 0.92430031 0.81066883 0.53768016 -824.84925 0 559739 -824.84925 -824.84925 0.019210059 0.028316726 0.029596203 -0.00028275245 -824.84925 0 Loop time of 0.14259 on 1 procs for 45 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.849245909 -824.849246132 -824.849246132 Force two-norm initial, final = 0.0157684 6.75418e-05 Force max component initial, final = 0.0107443 3.48399e-05 Final line search alpha, max atom move = 1 3.48399e-05 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10591 | 0.10591 | 0.10591 | 0.0 | 74.27 Neigh | 0.0018442 | 0.0018442 | 0.0018442 | 0.0 | 1.29 Comm | 0.026312 | 0.026312 | 0.026312 | 0.0 | 18.45 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 5.5552e-05 | 5.5552e-05 | 5.5552e-05 | 0.0 | 0.04 Other | | 0.008452 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 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 : 559739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559739 -824.91232 -824.91232 -273.96153 131.25448 -77.414542 -875.72453 -824.91232 0 559800 -824.91319 -824.91319 8.5481024 5.216727 11.396318 9.0312625 -824.91319 0 559900 -824.91322 -824.91322 0.40846028 -0.69475871 1.1352542 0.78488538 -824.91322 0 559982 -824.91322 -824.91322 0.34660244 0.6361861 0.3634296 0.040191623 -824.91322 0 Loop time of 0.554608 on 1 procs for 243 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 = -824.912324756 -824.913219605 -824.913219605 Force two-norm initial, final = 1.08299 0.00102457 Force max component initial, final = 1.03088 0.000748845 Final line search alpha, max atom move = 1 0.000748845 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36313 | 0.36313 | 0.36313 | 0.0 | 65.48 Neigh | 0.11905 | 0.11905 | 0.11905 | 0.0 | 21.47 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 4.11 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.06 Other | | 0.04925 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 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 : 559982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559982 -825.03847 -825.03847 -578.72823 215.96682 -173.6817 -1778.4698 -825.03847 0 560000 -825.04163 -825.04163 20.024942 77.313308 -73.92269 56.684207 -825.04163 0 560100 -825.04211 -825.04211 -170.24467 -269.87146 -169.4496 -71.412938 -825.04211 0 560200 -825.04214 -825.04214 -4.3956147 -3.12938 -9.1321345 -0.92532975 -825.04214 0 560300 -825.04214 -825.04214 -0.28636966 2.3443072 -1.0679879 -2.1354283 -825.04214 0 560400 -825.04214 -825.04214 0.02044093 0.03043173 0.018007328 0.012883732 -825.04214 0 560500 -825.04214 -825.04214 0.0002590072 -8.4789181e-05 -0.00080984723 0.001671658 -825.04214 0 560600 -825.04214 -825.04214 0.0001750097 -7.372894e-06 0.00030265866 0.00022974333 -825.04214 0 560700 -825.04214 -825.04214 -2.7209304e-06 1.0308515e-05 5.9679962e-06 -2.4439303e-05 -825.04214 0 560800 -825.04214 -825.04214 -2.0520151e-07 -4.121111e-07 -9.386688e-08 -1.0962654e-07 -825.04214 0 560900 -825.04214 -825.04214 -6.1198936e-08 -9.3816808e-10 -2.0723396e-08 -1.6193524e-07 -825.04214 0 560935 -825.04214 -825.04214 1.4261381e-08 1.455467e-08 -2.3883343e-09 3.0617807e-08 -825.04214 0 Loop time of 2.11278 on 1 procs for 953 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 = -825.038471814 -825.042143521 -825.042143521 Force two-norm initial, final = 2.19093 4.19093e-11 Force max component initial, final = 2.09343 3.60402e-11 Final line search alpha, max atom move = 1 3.60402e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5696 | 1.5696 | 1.5696 | 0.0 | 74.29 Neigh | 0.22884 | 0.22884 | 0.22884 | 0.0 | 10.83 Comm | 0.080617 | 0.080617 | 0.080617 | 0.0 | 3.82 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.05 Other | | 0.2324 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 560935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560935 -825.2282 -825.2282 -841.4967 300.73502 -231.4976 -2593.7275 -825.2282 0 561000 -825.23607 -825.23607 61.716158 241.70241 -10.156634 -46.397299 -825.23607 0 561100 -825.23636 -825.23636 3.3468993 -14.4374 25.823167 -1.34507 -825.23636 0 561200 -825.23636 -825.23636 1.2346254 1.6841955 1.2565765 0.76310436 -825.23636 0 561300 -825.23636 -825.23636 0.052693219 -0.30339375 0.003139268 0.45833414 -825.23636 0 561400 -825.23636 -825.23636 0.10738235 0.23366207 0.059966364 0.028518601 -825.23636 0 561500 -825.23636 -825.23636 -0.037245444 -0.050466639 -0.013134768 -0.048134924 -825.23636 0 561600 -825.23636 -825.23636 -0.00037109983 -0.0017062427 -0.0079488369 0.0085417801 -825.23636 0 561700 -825.23636 -825.23636 -0.00056987872 -0.0028453992 0.00033748102 0.00079828204 -825.23636 0 561800 -825.23636 -825.23636 5.7455124e-07 -1.2132266e-06 1.1890067e-06 1.7478736e-06 -825.23636 0 561900 -825.23636 -825.23636 -9.0589004e-10 -4.8737383e-09 -2.4084915e-08 2.6240983e-08 -825.23636 0 561937 -825.23636 -825.23636 -6.1133141e-08 -8.2402645e-08 -1.0258198e-07 1.5852025e-09 -825.23636 0 Loop time of 2.08695 on 1 procs for 1002 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 = -825.228196455 -825.236361921 -825.236361921 Force two-norm initial, final = 3.19414 1.56884e-10 Force max component initial, final = 3.05264 1.20709e-10 Final line search alpha, max atom move = 1 1.20709e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5698 | 1.5698 | 1.5698 | 0.0 | 75.22 Neigh | 0.28148 | 0.28148 | 0.28148 | 0.0 | 13.49 Comm | 0.073693 | 0.073693 | 0.073693 | 0.0 | 3.53 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.05 Other | | 0.1607 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 561937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561937 -825.48183 -825.48183 -1110.1386 370.48162 -309.02968 -3391.8677 -825.48183 0 562000 -825.49549 -825.49549 13.47799 -25.23164 135.74281 -70.077203 -825.49549 0 562100 -825.496 -825.496 -6.0476404 -13.243592 -8.5827852 3.6834555 -825.496 0 562200 -825.496 -825.496 2.163443 8.3577038 -9.0105424 7.1431675 -825.496 0 562300 -825.496 -825.496 0.85858996 -0.30652067 1.2850648 1.5972257 -825.496 0 562400 -825.496 -825.496 -0.11449387 -0.74258659 -0.029347199 0.42845218 -825.496 0 562500 -825.496 -825.496 0.29995069 -0.033078067 -0.078715483 1.0116456 -825.496 0 562600 -825.496 -825.496 -0.26943975 -0.24173699 -0.10743394 -0.45914832 -825.496 0 562700 -825.496 -825.496 0.0036356609 0.13576354 -0.037052156 -0.087804401 -825.496 0 562747 -825.496 -825.496 -0.077897925 -0.10964826 -0.10161769 -0.022427825 -825.496 0 Loop time of 1.63465 on 1 procs for 810 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 = -825.481831855 -825.496004873 -825.496004873 Force two-norm initial, final = 4.17544 0.000207216 Force max component initial, final = 3.99115 0.000128982 Final line search alpha, max atom move = 1 0.000128982 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1462 | 1.1462 | 1.1462 | 0.0 | 70.12 Neigh | 0.24107 | 0.24107 | 0.24107 | 0.0 | 14.75 Comm | 0.066602 | 0.066602 | 0.066602 | 0.0 | 4.07 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.05 Other | | 0.1798 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562747 -825.79845 -825.79845 -1344.018 462.18277 -374.91449 -4119.3223 -825.79845 0 562800 -825.81882 -825.81882 144.67845 -141.42522 501.23546 74.225102 -825.81882 0 562900 -825.81975 -825.81975 -1.2397779 -1.8402864 -12.231127 10.35208 -825.81975 0 563000 -825.81982 -825.81982 10.492713 -5.4951172 -22.993328 59.966585 -825.81982 0 563100 -825.81983 -825.81983 0.66922512 2.9068302 2.5499878 -3.4491427 -825.81983 0 563200 -825.81983 -825.81983 0.14371484 0.16708778 0.077896039 0.18616072 -825.81983 0 563300 -825.81983 -825.81983 0.044378534 0.17285347 0.068548924 -0.10826679 -825.81983 0 563400 -825.81983 -825.81983 0.0054045497 0.0042130128 0.0046986185 0.0073020178 -825.81983 0 563500 -825.81983 -825.81983 1.2953912e-05 1.1908706e-05 2.1218277e-05 5.7347534e-06 -825.81983 0 563600 -825.81983 -825.81983 1.7290041e-08 4.7047174e-08 8.1513577e-09 -3.3284078e-09 -825.81983 0 563667 -825.81983 -825.81983 6.203106e-09 8.9956046e-09 1.0687385e-08 -1.0736718e-09 -825.81983 0 Loop time of 2.70032 on 1 procs for 920 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 = -825.798454691 -825.819827139 -825.819827139 Force two-norm initial, final = 5.07353 1.85148e-11 Force max component initial, final = 4.84582 1.25686e-11 Final line search alpha, max atom move = 1 1.25686e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0078 | 2.0078 | 2.0078 | 0.0 | 74.36 Neigh | 0.35695 | 0.35695 | 0.35695 | 0.0 | 13.22 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 3.88 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.04 Other | | 0.2296 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 190 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563667 -826.17323 -826.17323 -1545.4538 511.05629 -430.4847 -4716.933 -826.17323 0 563700 -826.20017 -826.20017 46.891551 118.74543 150.00025 -128.07102 -826.20017 0 563800 -826.20197 -826.20197 -40.786617 0.63445619 -115.22306 -7.7712414 -826.20197 0 563900 -826.20206 -826.20206 -16.815195 -22.654663 -24.936051 -2.8548718 -826.20206 0 564000 -826.20206 -826.20206 0.79315261 1.0288198 0.6501066 0.70053145 -826.20206 0 564100 -826.20206 -826.20206 -0.0097507909 -0.018073291 -0.030102199 0.018923117 -826.20206 0 564200 -826.20206 -826.20206 0.062832441 0.13123587 0.15495049 -0.097689044 -826.20206 0 564300 -826.20206 -826.20206 -0.02860354 -0.026545291 -0.071152632 0.011887303 -826.20206 0 564344 -826.20206 -826.20206 0.026182014 0.09123643 0.010489309 -0.023179695 -826.20206 0 Loop time of 1.84005 on 1 procs for 677 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 = -826.17322722 -826.202060611 -826.202060611 Force two-norm initial, final = 5.81097 0.000113823 Force max component initial, final = 5.547 0.000107243 Final line search alpha, max atom move = 1 0.000107243 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2858 | 1.2858 | 1.2858 | 0.0 | 69.88 Neigh | 0.37807 | 0.37807 | 0.37807 | 0.0 | 20.55 Comm | 0.047323 | 0.047323 | 0.047323 | 0.0 | 2.57 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.04 Other | | 0.1279 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 175 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564344 -826.59532 -826.59532 -1714.2136 535.78161 -469.91734 -5208.5052 -826.59532 0 564400 -826.62946 -826.62946 -30.531056 -67.218544 -24.104775 -0.26985009 -826.62946 0 564500 -826.63065 -826.63065 -7.8564186 -13.49919 1.4514672 -11.521533 -826.63065 0 564600 -826.63067 -826.63067 -1.6536846 -1.8048674 -1.7599233 -1.3962631 -826.63067 0 564700 -826.63068 -826.63068 0.56583458 0.5621455 0.60577846 0.52957979 -826.63068 0 564800 -826.63068 -826.63068 0.14620888 -0.29206655 0.54705942 0.18363376 -826.63068 0 564900 -826.63068 -826.63068 0.06222181 0.16011376 -0.15037039 0.17692206 -826.63068 0 565000 -826.63068 -826.63068 -0.015618991 0.0020771641 -0.023717952 -0.025216185 -826.63068 0 565100 -826.63068 -826.63068 4.2143468e-05 -7.6272944e-05 0.00019044252 1.2260827e-05 -826.63068 0 565200 -826.63068 -826.63068 -2.3015146e-08 -6.834195e-09 -2.7963801e-08 -3.4247441e-08 -826.63068 0 565241 -826.63068 -826.63068 8.3494516e-08 -2.2043596e-08 2.3450283e-07 3.8024316e-08 -826.63068 0 Loop time of 2.22735 on 1 procs for 897 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 = -826.595321785 -826.630676357 -826.630676357 Force two-norm initial, final = 6.41047 2.83865e-10 Force max component initial, final = 6.12277 2.75569e-10 Final line search alpha, max atom move = 1 2.75569e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6869 | 1.6869 | 1.6869 | 0.0 | 75.74 Neigh | 0.24878 | 0.24878 | 0.24878 | 0.0 | 11.17 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 4.79 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.05 Other | | 0.1838 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 197 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565241 -827.04312 -827.04312 -1799.3964 515.99023 -557.71946 -5356.4599 -827.04312 0 565300 -827.08009 -827.08009 276.20891 313.33907 332.74603 182.54163 -827.08009 0 565400 -827.08129 -827.08129 2.6390031 2.6790348 2.9521446 2.2858299 -827.08129 0 565500 -827.0813 -827.0813 6.1684646 12.265726 1.2664851 4.9731827 -827.0813 0 565600 -827.08131 -827.08131 0.11617121 -0.017864334 0.1535937 0.21278426 -827.08131 0 565700 -827.08131 -827.08131 0.0093959184 -0.081928533 -0.067152433 0.17726872 -827.08131 0 565800 -827.08131 -827.08131 -0.00049710368 -0.00041645375 -0.0010116301 -6.3227199e-05 -827.08131 0 565900 -827.08131 -827.08131 -4.1566039e-06 -3.7828993e-05 2.8633056e-05 -3.2738754e-06 -827.08131 0 566000 -827.08131 -827.08131 1.6524795e-07 1.2043862e-06 2.7991935e-06 -3.5078359e-06 -827.08131 0 566063 -827.08131 -827.08131 -8.5362011e-09 -1.3114682e-08 -2.1139741e-08 8.64582e-09 -827.08131 0 Loop time of 2.24399 on 1 procs for 822 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 = -827.043118788 -827.081305916 -827.081305916 Force two-norm initial, final = 6.59988 3.41047e-11 Force max component initial, final = 6.29415 2.48319e-11 Final line search alpha, max atom move = 1 2.48319e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5949 | 1.5949 | 1.5949 | 0.0 | 71.07 Neigh | 0.30686 | 0.30686 | 0.30686 | 0.0 | 13.67 Comm | 0.099317 | 0.099317 | 0.099317 | 0.0 | 4.43 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00092959 | 0.00092959 | 0.00092959 | 0.0 | 0.04 Other | | 0.2418 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566063 -827.47712 -827.47712 -1707.0785 486.35616 -579.24939 -5028.3422 -827.47712 0 566100 -827.5088 -827.5088 -38.229497 -251.80472 110.43935 26.676877 -827.5088 0 566200 -827.51118 -827.51118 -9.6149658 -105.62018 -48.335072 125.11036 -827.51118 0 566300 -827.51133 -827.51133 11.997605 10.641773 1.1550868 24.195955 -827.51133 0 566400 -827.51133 -827.51133 1.5321599 4.6865655 -0.82632242 0.73623655 -827.51133 0 566500 -827.51133 -827.51133 0.97245811 -4.7551438 0.29119957 7.3813186 -827.51133 0 566600 -827.51133 -827.51133 0.069556899 0.16223565 0.0055201405 0.04091491 -827.51133 0 566700 -827.51133 -827.51133 0.00035139287 0.00061070241 0.00020918877 0.00023428743 -827.51133 0 566800 -827.51133 -827.51133 4.2539539e-05 4.0413119e-05 3.9495818e-05 4.770968e-05 -827.51133 0 566900 -827.51133 -827.51133 8.5208229e-08 -1.1804011e-08 3.5794714e-07 -9.0518439e-08 -827.51133 0 566975 -827.51133 -827.51133 5.0632856e-08 3.4504919e-09 1.973654e-08 1.2871153e-07 -827.51133 0 Loop time of 1.90141 on 1 procs for 912 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 = -827.477116435 -827.511332858 -827.511332858 Force two-norm initial, final = 6.20685 1.56887e-10 Force max component initial, final = 5.90615 1.51191e-10 Final line search alpha, max atom move = 1 1.51191e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3568 | 1.3568 | 1.3568 | 0.0 | 71.36 Neigh | 0.28401 | 0.28401 | 0.28401 | 0.0 | 14.94 Comm | 0.081438 | 0.081438 | 0.081438 | 0.0 | 4.28 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.001112 | 0.001112 | 0.001112 | 0.0 | 0.06 Other | | 0.1778 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 208 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566975 -827.836 -827.836 -1387.5131 414.86418 -495.30982 -4082.0935 -827.836 0 567000 -827.85637 -827.85637 93.439729 20.316389 199.88103 60.121771 -827.85637 0 567100 -827.85824 -827.85824 4.4561134 -104.13886 -30.02456 147.53176 -827.85824 0 567200 -827.85829 -827.85829 13.470668 14.133448 43.268114 -16.989557 -827.85829 0 567300 -827.8583 -827.8583 -0.15079659 1.2642094 -1.1111436 -0.60545557 -827.8583 0 567400 -827.8583 -827.8583 0.12893457 -0.15879288 0.30207204 0.24352455 -827.8583 0 567500 -827.8583 -827.8583 -0.010769237 -0.0042387408 -0.0033575558 -0.024711415 -827.8583 0 567600 -827.8583 -827.8583 -0.016429047 -0.035471482 0.0072728717 -0.021088532 -827.8583 0 567639 -827.8583 -827.8583 0.021621889 0.016281677 0.026439136 0.022144853 -827.8583 0 Loop time of 1.71086 on 1 procs for 664 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 = -827.835996752 -827.858300447 -827.858300447 Force two-norm initial, final = 5.04424 4.66269e-05 Force max component initial, final = 4.7929 3.1036e-05 Final line search alpha, max atom move = 1 3.1036e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1852 | 1.1852 | 1.1852 | 0.0 | 69.27 Neigh | 0.27961 | 0.27961 | 0.27961 | 0.0 | 16.34 Comm | 0.067839 | 0.067839 | 0.067839 | 0.0 | 3.97 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.05 Other | | 0.1772 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567639 -828.04319 -828.04319 -760.66326 320.79049 -339.39462 -2263.3857 -828.04319 0 567700 -828.04986 -828.04986 -11.140979 -17.047696 -18.58127 2.2060304 -828.04986 0 567800 -828.05008 -828.05008 2.4920071 1.6773853 2.1575905 3.6410454 -828.05008 0 567900 -828.05008 -828.05008 -0.91042997 -1.0553197 -1.6515759 -0.024394382 -828.05008 0 568000 -828.05008 -828.05008 -0.50423379 -1.0656443 -0.59623728 0.14918024 -828.05008 0 568100 -828.05008 -828.05008 0.024150695 0.0616625 0.034183943 -0.023394359 -828.05008 0 568198 -828.05008 -828.05008 0.14597909 0.0464779 0.17197208 0.21948727 -828.05008 0 Loop time of 1.40388 on 1 procs for 559 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 = -828.04319013 -828.050078708 -828.050078708 Force two-norm initial, final = 2.82291 0.000343441 Force max component initial, final = 2.65671 0.000257641 Final line search alpha, max atom move = 1 0.000257641 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 73.28 Neigh | 0.20531 | 0.20531 | 0.20531 | 0.0 | 14.62 Comm | 0.053979 | 0.053979 | 0.053979 | 0.0 | 3.84 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.05 Other | | 0.1151 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 568198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568198 -828.03414 -828.03414 68.812815 153.43312 -125.89962 178.90495 -828.03414 0 568200 -828.03414 -828.03414 1.2358906 2.7634761 20.587134 -19.642938 -828.03414 0 568300 -828.03418 -828.03418 -2.2126209 -2.5028988 -2.3524972 -1.7824666 -828.03418 0 568400 -828.03418 -828.03418 -0.58317839 -0.59225869 -0.12170209 -1.0355744 -828.03418 0 568500 -828.03418 -828.03418 -0.43000806 -0.7198505 0.096924285 -0.66709796 -828.03418 0 568600 -828.03418 -828.03418 -0.18544316 -0.051897825 -0.24018193 -0.26424971 -828.03418 0 568700 -828.03418 -828.03418 0.0076691098 0.010394271 0.012692702 -7.9643157e-05 -828.03418 0 568800 -828.03418 -828.03418 0.0020596216 0.0036448921 0.0012249384 0.0013090343 -828.03418 0 568900 -828.03418 -828.03418 7.4552719e-05 9.412034e-05 0.00024800649 -0.00011846867 -828.03418 0 569000 -828.03418 -828.03418 2.0465591e-07 2.2819337e-07 3.0453298e-07 8.1241389e-08 -828.03418 0 569002 -828.03418 -828.03418 -1.4660081e-08 -9.2719975e-09 -1.2128837e-08 -2.2579407e-08 -828.03418 0 Loop time of 1.62974 on 1 procs for 804 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 = -828.034138923 -828.03418095 -828.03418095 Force two-norm initial, final = 0.319394 4.8735e-11 Force max component initial, final = 0.209962 2.64991e-11 Final line search alpha, max atom move = 1 2.64991e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3211 | 1.3211 | 1.3211 | 0.0 | 81.06 Neigh | 0.028104 | 0.028104 | 0.028104 | 0.0 | 1.72 Comm | 0.071561 | 0.071561 | 0.071561 | 0.0 | 4.39 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.05 Other | | 0.2078 | | | 12.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 569002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569002 -827.80057 -827.80057 986.95951 -7.663368 126.9765 2841.5654 -827.80057 0 569100 -827.81024 -827.81024 22.539376 1.3548889 134.7698 -68.506565 -827.81024 0 569200 -827.81027 -827.81027 -1.682518 -0.994764 -2.6658326 -1.3869574 -827.81027 0 569300 -827.81027 -827.81027 -0.16769684 -0.26937542 -0.034254351 -0.19946075 -827.81027 0 569400 -827.81027 -827.81027 -0.12244918 -0.17444246 -0.16065151 -0.032253554 -827.81027 0 569500 -827.81027 -827.81027 -0.041675201 -0.014232372 -0.096876855 -0.013916375 -827.81027 0 569600 -827.81027 -827.81027 -0.082876541 0.030952047 -0.1139175 -0.16566417 -827.81027 0 569700 -827.81027 -827.81027 -0.03893 -0.026507591 -0.068731369 -0.02155104 -827.81027 0 569800 -827.81027 -827.81027 0.00027005703 -0.0051242172 0.0021238755 0.0038105128 -827.81027 0 569828 -827.81027 -827.81027 -0.0025812897 -0.0018930297 -0.0040573879 -0.0017934516 -827.81027 0 Loop time of 2.31017 on 1 procs for 826 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.800573847 -827.810274599 -827.810274599 Force two-norm initial, final = 3.47793 5.93422e-06 Force max component initial, final = 3.33489 4.76257e-06 Final line search alpha, max atom move = 1 4.76257e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6553 | 1.6553 | 1.6553 | 0.0 | 71.65 Neigh | 0.29773 | 0.29773 | 0.29773 | 0.0 | 12.89 Comm | 0.073368 | 0.073368 | 0.073368 | 0.0 | 3.18 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.04 Other | | 0.2827 | | | 12.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 569828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569828 -827.40122 -827.40122 1690.9582 -256.26179 329.06282 5000.0736 -827.40122 0 569900 -827.42934 -827.42934 -339.01138 -340.50021 -255.30126 -421.23265 -827.42934 0 570000 -827.43013 -827.43013 -37.857011 -19.556474 -69.831622 -24.182936 -827.43013 0 570100 -827.43014 -827.43014 -8.0290877 -18.739569 -2.6598021 -2.6878923 -827.43014 0 570200 -827.43014 -827.43014 0.2476508 0.38726167 0.47005772 -0.11436698 -827.43014 0 570300 -827.43014 -827.43014 0.62152669 0.42479616 0.82352014 0.61626379 -827.43014 0 570400 -827.43014 -827.43014 0.2034263 0.40098867 0.40100764 -0.1917174 -827.43014 0 570500 -827.43014 -827.43014 -0.4067819 -0.41074028 0.097736072 -0.9073415 -827.43014 0 570600 -827.43014 -827.43014 0.0049340593 0.0095068556 0.0011361771 0.0041591451 -827.43014 0 570641 -827.43014 -827.43014 0.00093896374 0.0008995885 0.00086186418 0.0010554385 -827.43014 0 Loop time of 2.49303 on 1 procs for 813 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 = -827.401215729 -827.430144218 -827.430144218 Force two-norm initial, final = 6.13575 3.04285e-06 Force max component initial, final = 5.86924 1.23881e-06 Final line search alpha, max atom move = 1 1.23881e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6968 | 1.6968 | 1.6968 | 0.0 | 68.06 Neigh | 0.43384 | 0.43384 | 0.43384 | 0.0 | 17.40 Comm | 0.12718 | 0.12718 | 0.12718 | 0.0 | 5.10 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.04 Other | | 0.234 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 157 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570641 -826.92236 -826.92236 2132.967 -389.47286 437.15853 6351.2155 -826.92236 0 570700 -826.96578 -826.96578 110.34438 230.51004 -10.940169 111.46327 -826.96578 0 570800 -826.96679 -826.96679 -7.9408074 20.274382 -33.390167 -10.706637 -826.96679 0 570900 -826.96683 -826.96683 0.23819107 -6.540591 -2.0368598 9.292024 -826.96683 0 571000 -826.96684 -826.96684 1.7530744 2.6541447 1.7087358 0.89634261 -826.96684 0 571032 -826.96684 -826.96684 0.14555094 0.39769699 0.012650635 0.026305187 -826.96684 0 Loop time of 1.04497 on 1 procs for 391 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 = -826.92236427 -826.966840006 -826.966840006 Force two-norm initial, final = 7.79334 0.000599855 Force max component initial, final = 7.45765 0.000467235 Final line search alpha, max atom move = 1 0.000467235 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.608 | 0.608 | 0.608 | 0.0 | 58.18 Neigh | 0.29749 | 0.29749 | 0.29749 | 0.0 | 28.47 Comm | 0.054781 | 0.054781 | 0.054781 | 0.0 | 5.24 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.04 Other | | 0.08413 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 201 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571032 -826.43383 -826.43383 2268.9458 -493.83407 489.6143 6811.0571 -826.43383 0 571100 -826.48287 -826.48287 -33.614784 -13.972511 -26.879059 -59.992781 -826.48287 0 571200 -826.48344 -826.48344 -0.68727623 -9.9020093 -8.1760324 16.016213 -826.48344 0 571300 -826.48346 -826.48346 -3.0840657 9.6956011 -9.9659291 -8.9818693 -826.48346 0 571400 -826.48346 -826.48346 -11.690528 -15.583495 -15.790665 -3.6974225 -826.48346 0 571500 -826.48346 -826.48346 -0.064122617 0.096061151 -0.46931158 0.18088258 -826.48346 0 571600 -826.48346 -826.48346 -0.11815351 0.032152831 -0.18811534 -0.19849803 -826.48346 0 571700 -826.48346 -826.48346 -0.46767261 -0.45265143 -1.1424709 0.1921045 -826.48346 0 571800 -826.48346 -826.48346 0.0010526808 -0.032574613 0.014905455 0.0208272 -826.48346 0 571900 -826.48346 -826.48346 -0.00020666753 -0.0042654516 0.002771958 0.00087349105 -826.48346 0 572000 -826.48346 -826.48346 -6.0821158e-07 -3.1837047e-06 1.7514525e-06 -3.9238251e-07 -826.48346 0 572100 -826.48346 -826.48346 -3.291036e-07 4.2111481e-07 -2.3451379e-07 -1.1739118e-06 -826.48346 0 572145 -826.48346 -826.48346 5.7597637e-08 4.5767634e-08 7.2160264e-08 5.4865014e-08 -826.48346 0 Loop time of 2.51352 on 1 procs for 1113 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 = -826.433834642 -826.483461312 -826.483461312 Force two-norm initial, final = 8.36073 1.76879e-10 Force max component initial, final = 8.00089 8.4798e-11 Final line search alpha, max atom move = 1 8.4798e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9015 | 1.9015 | 1.9015 | 0.0 | 75.65 Neigh | 0.29581 | 0.29581 | 0.29581 | 0.0 | 11.77 Comm | 0.10541 | 0.10541 | 0.10541 | 0.0 | 4.19 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.01 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.05 Other | | 0.2092 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 205 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572145 -826.24219 -826.24219 1039.7478 240.02277 -257.25336 3136.4741 -826.24219 0 572200 -826.25279 -826.25279 -68.043553 -83.790952 -148.82314 28.483435 -826.25279 0 572300 -826.25326 -826.25326 -11.919132 -51.160335 18.448997 -3.0460588 -826.25326 0 572400 -826.25327 -826.25327 -0.14953253 0.056955541 -0.47190533 -0.03364781 -826.25327 0 572500 -826.25327 -826.25327 -0.079293173 -0.13317899 -0.18218808 0.077487549 -826.25327 0 572600 -826.25327 -826.25327 -0.32558661 -0.81475077 -0.37210053 0.21009147 -826.25327 0 572700 -826.25327 -826.25327 -0.11070351 -0.1752681 -0.23411856 0.077276117 -826.25327 0 572800 -826.25327 -826.25327 -0.37009956 -0.37896705 -0.30201645 -0.42931519 -826.25327 0 572900 -826.25327 -826.25327 0.35106829 0.11518435 0.40234033 0.5356802 -826.25327 0 572927 -826.25327 -826.25327 -0.032627857 0.24215667 -0.15137525 -0.18866499 -826.25327 0 Loop time of 2.02245 on 1 procs for 782 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.242194977 -826.253270471 -826.253270471 Force two-norm initial, final = 3.85253 0.000417678 Force max component initial, final = 3.68603 0.000284646 Final line search alpha, max atom move = 1 0.000284646 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4667 | 1.4667 | 1.4667 | 0.0 | 72.52 Neigh | 0.29957 | 0.29957 | 0.29957 | 0.0 | 14.81 Comm | 0.090101 | 0.090101 | 0.090101 | 0.0 | 4.46 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.05 Other | | 0.1648 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59574 Ave neighs/atom = 513.569 Neighbor list builds = 145 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572927 -825.73662 -825.73662 2219.0123 -524.78886 371.57055 6810.2551 -825.73662 0 573000 -825.78427 -825.78427 216.29816 -112.35228 325.02444 436.22232 -825.78427 0 573100 -825.78521 -825.78521 -25.606896 -57.321378 -19.435702 -0.063606909 -825.78521 0 573200 -825.78523 -825.78523 0.64408489 21.720688 0.48076114 -20.269194 -825.78523 0 573300 -825.78524 -825.78524 -3.7047426 -0.34901474 -13.950929 3.1857162 -825.78524 0 573400 -825.78524 -825.78524 -0.63843534 -0.55081255 -0.49674706 -0.86774642 -825.78524 0 573500 -825.78524 -825.78524 -0.0031858907 -0.0044530142 0.013910545 -0.019015203 -825.78524 0 573600 -825.78524 -825.78524 9.2043637e-05 0.00031683085 -0.00052216594 0.000481466 -825.78524 0 573700 -825.78524 -825.78524 -4.4667661e-07 -4.9209375e-07 -4.543398e-07 -3.9359629e-07 -825.78524 0 573800 -825.78524 -825.78524 -1.1671467e-08 -7.921817e-09 -3.6162343e-08 9.0697586e-09 -825.78524 0 573882 -825.78524 -825.78524 -1.224651e-09 -5.7910851e-09 -7.8630948e-10 2.9034417e-09 -825.78524 0 Loop time of 2.24802 on 1 procs for 955 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 = -825.736619067 -825.785238678 -825.785238678 Force two-norm initial, final = 8.34846 1.27799e-11 Force max component initial, final = 8.00527 6.81106e-12 Final line search alpha, max atom move = 1 6.81106e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6182 | 1.6182 | 1.6182 | 0.0 | 71.98 Neigh | 0.31666 | 0.31666 | 0.31666 | 0.0 | 14.09 Comm | 0.096107 | 0.096107 | 0.096107 | 0.0 | 4.28 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.05 Other | | 0.2156 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 246 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 573882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573882 -825.33246 -825.33246 1979.0144 -522.50052 360.93167 6098.6121 -825.33246 0 573900 -825.36695 -825.36695 -112.96758 -377.10952 42.662394 -4.4556164 -825.36695 0 574000 -825.37128 -825.37128 -0.42208124 -24.272932 10.258332 12.748357 -825.37128 0 574100 -825.37144 -825.37144 -28.2218 -19.564638 -5.4062793 -59.694482 -825.37144 0 574200 -825.37144 -825.37144 -0.12466717 7.0242987 -10.225579 2.8272788 -825.37144 0 574300 -825.37145 -825.37145 -0.03493671 0.0042141733 -0.016819599 -0.092204705 -825.37145 0 574400 -825.37145 -825.37145 0.22797082 0.39771045 0.25187246 0.03432956 -825.37145 0 574500 -825.37145 -825.37145 0.005801084 0.028356191 -0.0052259063 -0.0057270326 -825.37145 0 574600 -825.37145 -825.37145 -0.00065333 -0.00012658959 -6.3492998e-05 -0.0017699074 -825.37145 0 574700 -825.37145 -825.37145 -2.8537621e-05 -2.9633465e-05 -2.8093845e-05 -2.7885554e-05 -825.37145 0 574757 -825.37145 -825.37145 -1.7946593e-07 -2.8162784e-07 -1.6109738e-07 -9.5672571e-08 -825.37145 0 Loop time of 2.63131 on 1 procs for 875 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 = -825.332456199 -825.371445361 -825.371445361 Force two-norm initial, final = 7.48074 3.99485e-10 Force max component initial, final = 7.17207 3.31364e-10 Final line search alpha, max atom move = 1 3.31364e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.126 | 2.126 | 2.126 | 0.0 | 80.80 Neigh | 0.1922 | 0.1922 | 0.1922 | 0.0 | 7.30 Comm | 0.086202 | 0.086202 | 0.086202 | 0.0 | 3.28 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.04 Other | | 0.2256 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59414 ave 59414 max 59414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59414 Ave neighs/atom = 512.19 Neighbor list builds = 140 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 : 574757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574757 -824.9917 -824.9917 1707.1379 -472.65678 309.22899 5284.8414 -824.9917 0 574800 -825.01917 -825.01917 -128.1094 12.866237 -206.56154 -190.63291 -825.01917 0 574900 -825.02056 -825.02056 -21.301336 -53.116442 -7.4469636 -3.3406013 -825.02056 0 575000 -825.02057 -825.02057 22.492414 24.056595 26.397767 17.02288 -825.02057 0 575100 -825.02057 -825.02057 -0.025145733 0.62328256 0.036760203 -0.73547996 -825.02057 0 575200 -825.02057 -825.02057 0.81692205 1.4743146 -1.7933614 2.7698129 -825.02057 0 575300 -825.02057 -825.02057 0.0094945098 0.027826652 -0.013130402 0.013787279 -825.02057 0 575400 -825.02057 -825.02057 0.018419141 0.018369814 0.017829394 0.019058216 -825.02057 0 575447 -825.02057 -825.02057 -0.0057770363 -0.010996694 -0.0014216341 -0.0049127811 -825.02057 0 Loop time of 2.1629 on 1 procs for 690 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 = -824.991704015 -825.020571079 -825.020571079 Force two-norm initial, final = 6.4773 1.52668e-05 Force max component initial, final = 6.2177 1.29433e-05 Final line search alpha, max atom move = 1 1.29433e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 73.89 Neigh | 0.31213 | 0.31213 | 0.31213 | 0.0 | 14.43 Comm | 0.066266 | 0.066266 | 0.066266 | 0.0 | 3.06 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.04 Other | | 0.1855 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575447 -824.71547 -824.71547 1372.392 -414.00475 243.14271 4288.0379 -824.71547 0 575500 -824.73425 -824.73425 -3.1682027 117.12631 45.457308 -172.08823 -824.73425 0 575600 -824.73485 -824.73485 -11.14467 13.33436 -36.488097 -10.280274 -824.73485 0 575700 -824.73485 -824.73485 -1.3559123 -5.1063241 -0.84331052 1.8818978 -824.73485 0 575800 -824.73485 -824.73485 2.0224603 2.060506 -5.3055995 9.3124742 -824.73485 0 575900 -824.73485 -824.73485 0.61832221 0.62951117 1.1237485 0.10170694 -824.73485 0 576000 -824.73485 -824.73485 0.016893291 -0.023368575 0.0031707576 0.070877691 -824.73485 0 576100 -824.73485 -824.73485 0.066717311 0.10519435 0.062913207 0.032044377 -824.73485 0 576200 -824.73485 -824.73485 0.0033614124 0.0038741978 0.0020565979 0.0041534414 -824.73485 0 576300 -824.73485 -824.73485 -1.4992128e-07 -1.9666589e-07 3.7452135e-08 -2.9055008e-07 -824.73485 0 576394 -824.73485 -824.73485 4.1651108e-08 -8.4482278e-08 3.7048629e-07 -1.6105069e-07 -824.73485 0 Loop time of 2.11784 on 1 procs for 947 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 = -824.71546567 -824.734854695 -824.734854695 Force two-norm initial, final = 5.25943 4.92253e-10 Force max component initial, final = 5.04683 4.36167e-10 Final line search alpha, max atom move = 1 4.36167e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6575 | 1.6575 | 1.6575 | 0.0 | 78.26 Neigh | 0.23852 | 0.23852 | 0.23852 | 0.0 | 11.26 Comm | 0.060476 | 0.060476 | 0.060476 | 0.0 | 2.86 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.04 Other | | 0.1602 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576394 -824.50257 -824.50257 1054.3196 -330.63519 181.80109 3311.793 -824.50257 0 576400 -824.51012 -824.51012 -253.88779 -264.47477 38.199107 -535.38771 -824.51012 0 576500 -824.51415 -824.51415 68.421238 454.27193 144.49534 -393.50355 -824.51415 0 576600 -824.51426 -824.51426 -8.3850949 -2.1218281 -10.359718 -12.673738 -824.51426 0 576700 -824.51426 -824.51426 -4.1795949 -6.2088798 -4.5205211 -1.8093838 -824.51426 0 576800 -824.51426 -824.51426 0.00993421 0.012905501 0.0074460265 0.0094511024 -824.51426 0 576900 -824.51426 -824.51426 -0.0088900349 -0.0096460202 -0.015501938 -0.0015221465 -824.51426 0 577000 -824.51426 -824.51426 -8.5735154e-06 4.8045758e-05 -3.8113559e-05 -3.5652745e-05 -824.51426 0 577100 -824.51426 -824.51426 -1.1330821e-07 -1.172816e-07 -1.0289244e-07 -1.1975058e-07 -824.51426 0 577160 -824.51426 -824.51426 -2.5378666e-08 -8.6776643e-09 -5.304734e-08 -1.4410994e-08 -824.51426 0 Loop time of 1.77778 on 1 procs for 766 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 = -824.502565236 -824.514264315 -824.514264315 Force two-norm initial, final = 4.06197 6.76181e-11 Force max component initial, final = 3.89904 6.24675e-11 Final line search alpha, max atom move = 1 6.24675e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2442 | 1.2442 | 1.2442 | 0.0 | 69.99 Neigh | 0.30067 | 0.30067 | 0.30067 | 0.0 | 16.91 Comm | 0.088869 | 0.088869 | 0.088869 | 0.0 | 5.00 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.05 Other | | 0.1429 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 156 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577160 -824.35196 -824.35196 725.444 -283.68948 127.12571 2332.8958 -824.35196 0 577200 -824.3575 -824.3575 47.62671 50.260109 58.494806 34.125215 -824.3575 0 577300 -824.35786 -824.35786 2.9885246 5.2519259 -0.23628129 3.9499291 -824.35786 0 577400 -824.35787 -824.35787 3.4975749 -0.29789387 7.6801934 3.1104253 -824.35787 0 577500 -824.35787 -824.35787 0.57772778 0.14073057 1.1046056 0.48784718 -824.35787 0 577600 -824.35787 -824.35787 0.027870509 0.026463205 0.026966386 0.030181935 -824.35787 0 577700 -824.35787 -824.35787 0.0010786059 0.018539459 0.00057327936 -0.015876921 -824.35787 0 577800 -824.35787 -824.35787 0.0005478155 0.0077842899 -0.010184046 0.0040432021 -824.35787 0 577900 -824.35787 -824.35787 -1.8942288e-06 -7.5899436e-06 -2.6979292e-06 4.6051864e-06 -824.35787 0 578000 -824.35787 -824.35787 5.1053262e-09 -2.3165512e-08 5.0331177e-08 -1.1849687e-08 -824.35787 0 578056 -824.35787 -824.35787 3.0160795e-08 3.9808663e-08 2.3816616e-08 2.6857106e-08 -824.35787 0 Loop time of 2.66055 on 1 procs for 896 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 = -824.35196108 -824.357865578 -824.357865578 Force two-norm initial, final = 2.86764 7.81333e-11 Force max component initial, final = 2.74724 4.68881e-11 Final line search alpha, max atom move = 1 4.68881e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9719 | 1.9719 | 1.9719 | 0.0 | 74.12 Neigh | 0.27247 | 0.27247 | 0.27247 | 0.0 | 10.24 Comm | 0.065406 | 0.065406 | 0.065406 | 0.0 | 2.46 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.0031216 | 0.0031216 | 0.0031216 | 0.0 | 0.12 Other | | 0.3474 | | | 13.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578056 -824.26226 -824.26226 468.65504 -108.78336 90.034499 1424.714 -824.26226 0 578100 -824.26428 -824.26428 11.863891 18.677808 25.13171 -8.2178451 -824.26428 0 578200 -824.26443 -824.26443 -42.180694 -27.168856 -49.109129 -50.264097 -824.26443 0 578300 -824.26443 -824.26443 -7.3896386 -2.6517883 -3.3666396 -16.150488 -824.26443 0 578400 -824.26443 -824.26443 -0.14884433 0.3690088 -0.019406869 -0.79613492 -824.26443 0 578500 -824.26443 -824.26443 0.00011864504 -0.00076145041 -0.0012185404 0.002335926 -824.26443 0 578600 -824.26443 -824.26443 5.7124395e-07 -2.6833807e-06 -3.6046949e-05 4.0444062e-05 -824.26443 0 578700 -824.26443 -824.26443 -4.2761684e-06 -3.5436617e-06 -5.9372401e-06 -3.3476035e-06 -824.26443 0 578800 -824.26443 -824.26443 6.5911381e-08 -3.0399027e-07 3.5024961e-07 1.514748e-07 -824.26443 0 578815 -824.26443 -824.26443 -2.2060392e-09 -2.7161146e-07 -2.2717114e-07 4.9216447e-07 -824.26443 0 Loop time of 1.654 on 1 procs for 759 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 = -824.262262796 -824.264432182 -824.264432182 Force two-norm initial, final = 1.74223 7.26892e-10 Force max component initial, final = 1.67804 5.79679e-10 Final line search alpha, max atom move = 1 5.79679e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 72.03 Neigh | 0.22846 | 0.22846 | 0.22846 | 0.0 | 13.81 Comm | 0.061836 | 0.061836 | 0.061836 | 0.0 | 3.74 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.06 Other | | 0.1712 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578815 -824.23278 -824.23278 152.64079 -35.105907 26.850718 466.17755 -824.23278 0 578900 -824.23302 -824.23302 -1.1413772 -21.914615 3.305256 15.185227 -824.23302 0 579000 -824.23302 -824.23302 0.39578564 -4.332832 6.7043422 -1.1841533 -824.23302 0 579100 -824.23302 -824.23302 0.9542068 1.1401726 1.2769308 0.44551704 -824.23302 0 579200 -824.23302 -824.23302 -0.012963573 -0.036081579 0.019008756 -0.021817896 -824.23302 0 579300 -824.23302 -824.23302 5.8184588e-05 -1.9987024e-05 0.0001531952 4.1345586e-05 -824.23302 0 579400 -824.23302 -824.23302 4.8300539e-10 2.4007138e-08 5.0418494e-08 -7.2976616e-08 -824.23302 0 579466 -824.23302 -824.23302 -7.0987544e-09 2.2280444e-09 -2.6530644e-08 3.0063362e-09 -824.23302 0 Loop time of 1.63536 on 1 procs for 651 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 = -824.232777803 -824.233021143 -824.233021143 Force two-norm initial, final = 0.570607 4.20165e-11 Force max component initial, final = 0.549131 3.12527e-11 Final line search alpha, max atom move = 1 3.12527e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 79.76 Neigh | 0.091566 | 0.091566 | 0.091566 | 0.0 | 5.60 Comm | 0.062506 | 0.062506 | 0.062506 | 0.0 | 3.82 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.05 Other | | 0.1759 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 579466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579466 -824.26328 -824.26328 -138.21888 50.107832 -17.574314 -447.19016 -824.26328 0 579500 -824.26348 -824.26348 -48.709256 -26.601959 -49.236466 -70.289344 -824.26348 0 579600 -824.2635 -824.2635 0.56523156 2.6836522 4.7065406 -5.6944981 -824.2635 0 579700 -824.2635 -824.2635 0.1591485 1.0849461 -1.7647677 1.1572671 -824.2635 0 579800 -824.2635 -824.2635 -0.18262853 -0.55578401 0.47353632 -0.46563789 -824.2635 0 579900 -824.2635 -824.2635 0.41668504 0.64836664 0.28814425 0.31354424 -824.2635 0 579973 -824.2635 -824.2635 -0.12743598 -0.15897515 -0.47069105 0.24735825 -824.2635 0 Loop time of 1.08832 on 1 procs for 507 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 = -824.263278803 -824.263496332 -824.263496332 Force two-norm initial, final = 0.5476 0.000732279 Force max component initial, final = 0.526784 0.00055445 Final line search alpha, max atom move = 1 0.00055445 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82129 | 0.82129 | 0.82129 | 0.0 | 75.46 Neigh | 0.11439 | 0.11439 | 0.11439 | 0.0 | 10.51 Comm | 0.038959 | 0.038959 | 0.038959 | 0.0 | 3.58 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.1129 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 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 : 579973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579973 -824.35395 -824.35395 -416.38699 137.09258 -72.822591 -1313.431 -824.35395 0 580000 -824.35574 -824.35574 -74.994179 -72.17816 -129.86727 -22.937104 -824.35574 0 580100 -824.35594 -824.35594 -2.1381999 -2.9918839 -0.48128547 -2.9414303 -824.35594 0 580200 -824.35595 -824.35595 1.2444442 1.6188555 0.22899828 1.8854789 -824.35595 0 580300 -824.35595 -824.35595 -0.23220692 -0.31275856 -0.42050855 0.036646347 -824.35595 0 580400 -824.35595 -824.35595 -0.051936161 0.08528241 -0.10781981 -0.13327108 -824.35595 0 580500 -824.35595 -824.35595 -0.00014118293 0.0013997252 -0.00088545262 -0.00093782137 -824.35595 0 580600 -824.35595 -824.35595 -5.0257121e-05 -4.92699e-05 2.0954541e-05 -0.00012245601 -824.35595 0 580700 -824.35595 -824.35595 -4.0064638e-06 -3.401112e-06 -4.47801e-06 -4.1402695e-06 -824.35595 0 580755 -824.35595 -824.35595 -7.6520201e-10 -1.1009723e-08 -6.6090084e-09 1.5323125e-08 -824.35595 0 Loop time of 1.78202 on 1 procs for 782 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 = -824.353954699 -824.355948208 -824.355948208 Force two-norm initial, final = 1.61099 4.4929e-11 Force max component initial, final = 1.54715 1.80498e-11 Final line search alpha, max atom move = 1 1.80498e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3656 | 1.3656 | 1.3656 | 0.0 | 76.63 Neigh | 0.15779 | 0.15779 | 0.15779 | 0.0 | 8.85 Comm | 0.069634 | 0.069634 | 0.069634 | 0.0 | 3.91 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.06 Other | | 0.1877 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59384 ave 59384 max 59384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59384 Ave neighs/atom = 511.931 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580755 -824.50543 -824.50543 -682.44829 237.57672 -119.3608 -2165.5608 -824.50543 0 580800 -824.51067 -824.51067 41.420795 19.078296 -85.047984 190.23207 -824.51067 0 580900 -824.51096 -824.51096 27.159543 30.935833 44.709999 5.832798 -824.51096 0 581000 -824.51097 -824.51097 -2.7548755 -3.7709001 -0.14193274 -4.3517935 -824.51097 0 581100 -824.51097 -824.51097 0.22746269 -1.4325675 -0.36435347 2.4793091 -824.51097 0 581200 -824.51097 -824.51097 0.0061063006 0.019002455 -0.013933489 0.013249935 -824.51097 0 581300 -824.51097 -824.51097 9.4298653e-05 0.00026178912 0.00013076989 -0.00010966305 -824.51097 0 581400 -824.51097 -824.51097 1.4714921e-07 -2.8278057e-07 8.6855151e-07 -1.4432331e-07 -824.51097 0 581405 -824.51097 -824.51097 -1.2658844e-08 -2.4919006e-08 -1.1168946e-08 -1.8885799e-09 -824.51097 0 Loop time of 1.78217 on 1 procs for 650 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.505432213 -824.510969022 -824.510969022 Force two-norm initial, final = 2.65784 1.00519e-10 Force max component initial, final = 2.55065 2.93446e-11 Final line search alpha, max atom move = 1 2.93446e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2306 | 1.2306 | 1.2306 | 0.0 | 69.05 Neigh | 0.31001 | 0.31001 | 0.31001 | 0.0 | 17.40 Comm | 0.080893 | 0.080893 | 0.080893 | 0.0 | 4.54 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.04 Other | | 0.1597 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 160 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 : 581405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581405 -824.71908 -824.71908 -954.68767 290.69126 -161.10478 -2993.6495 -824.71908 0 581500 -824.72976 -824.72976 -12.027349 -57.776007 -73.198845 94.892805 -824.72976 0 581600 -824.72989 -824.72989 18.967951 16.133722 23.498923 17.271208 -824.72989 0 581700 -824.72989 -824.72989 -0.29558931 -5.4713396 5.0726683 -0.48809662 -824.72989 0 581800 -824.72989 -824.72989 -0.19405898 -1.3696997 0.23980777 0.547715 -824.72989 0 581900 -824.72989 -824.72989 0.0077951344 0.031154949 -0.027756532 0.019986986 -824.72989 0 582000 -824.72989 -824.72989 0.0035105756 0.005332716 -0.014219442 0.019418453 -824.72989 0 582100 -824.72989 -824.72989 0.0051253695 -0.01065391 0.0038363705 0.022193648 -824.72989 0 582200 -824.72989 -824.72989 1.0093293e-06 2.2978706e-06 2.2189762e-06 -1.4888589e-06 -824.72989 0 582300 -824.72989 -824.72989 1.2617624e-08 -9.3173523e-08 1.1728592e-07 1.374047e-08 -824.72989 0 582400 -824.72989 -824.72989 2.3121328e-08 1.6049659e-08 2.5567989e-08 2.7746337e-08 -824.72989 0 582452 -824.72989 -824.72989 4.0600648e-09 -5.9861464e-09 -9.6855814e-09 2.7851922e-08 -824.72989 0 Loop time of 2.22743 on 1 procs for 1047 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 = -824.719083752 -824.729888225 -824.729888225 Force two-norm initial, final = 3.67 3.99219e-11 Force max component initial, final = 3.52538 3.2799e-11 Final line search alpha, max atom move = 1 3.2799e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7095 | 1.7095 | 1.7095 | 0.0 | 76.75 Neigh | 0.21115 | 0.21115 | 0.21115 | 0.0 | 9.48 Comm | 0.088038 | 0.088038 | 0.088038 | 0.0 | 3.95 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.01 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.06 Other | | 0.2172 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 176 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582452 -824.99628 -824.99628 -1231.4425 348.37419 -230.87771 -3811.8239 -824.99628 0 582500 -825.01279 -825.01279 123.23311 -241.87016 170.67327 440.89622 -825.01279 0 582600 -825.01395 -825.01395 -85.05524 -77.107185 -103.16497 -74.893566 -825.01395 0 582700 -825.01403 -825.01403 3.9928995 14.063327 1.5402214 -3.6248502 -825.01403 0 582800 -825.01403 -825.01403 -0.54527739 0.52280057 -2.1851691 0.026536381 -825.01403 0 582900 -825.01403 -825.01403 0.56365797 0.39272208 1.2610233 0.037228561 -825.01403 0 583000 -825.01403 -825.01403 0.0068031182 -0.12511345 0.058195597 0.087327211 -825.01403 0 583100 -825.01403 -825.01403 0.00015347235 0.031475915 -0.010857667 -0.020157831 -825.01403 0 583200 -825.01403 -825.01403 3.2777512e-05 -4.5194982e-05 0.00013734318 6.1843377e-06 -825.01403 0 583300 -825.01403 -825.01403 1.0683182e-07 5.1171038e-07 5.7972689e-07 -7.7094182e-07 -825.01403 0 583400 -825.01403 -825.01403 3.8249402e-08 -5.265711e-08 1.1667634e-07 5.0728972e-08 -825.01403 0 583403 -825.01403 -825.01403 -3.9767772e-08 -3.024563e-08 -4.8001052e-08 -4.1056633e-08 -825.01403 0 Loop time of 2.26237 on 1 procs for 951 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 = -824.99628148 -825.014031275 -825.014031275 Force two-norm initial, final = 4.67136 9.58775e-11 Force max component initial, final = 4.48779 5.64975e-11 Final line search alpha, max atom move = 1 5.64975e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6358 | 1.6358 | 1.6358 | 0.0 | 72.30 Neigh | 0.31607 | 0.31607 | 0.31607 | 0.0 | 13.97 Comm | 0.079626 | 0.079626 | 0.079626 | 0.0 | 3.52 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.01 Modify | 0.011732 | 0.011732 | 0.011732 | 0.0 | 0.52 Other | | 0.2189 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 210 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583403 -825.33754 -825.33754 -1473.7753 376.9261 -261.50182 -4536.7501 -825.33754 0 583500 -825.36324 -825.36324 187.97344 -359.35879 379.61087 543.66823 -825.36324 0 583600 -825.36351 -825.36351 3.0116204 -9.5877545 -4.1224733 22.745089 -825.36351 0 583700 -825.36351 -825.36351 1.115656 2.645724 -0.75694619 1.4581901 -825.36351 0 583800 -825.36351 -825.36351 -1.6192808 -1.6394396 -1.1412703 -2.0771325 -825.36351 0 583900 -825.36351 -825.36351 0.037363117 0.055301485 -0.042649295 0.099437162 -825.36351 0 584000 -825.36351 -825.36351 -0.01354211 -0.051109905 -0.0052823239 0.0157659 -825.36351 0 584100 -825.36351 -825.36351 -0.00022599356 -0.00038221211 0.0015344853 -0.0018302538 -825.36351 0 584200 -825.36351 -825.36351 1.2647081e-08 3.7441853e-08 1.5318581e-09 -1.0324671e-09 -825.36351 0 584226 -825.36351 -825.36351 1.0287666e-08 2.756515e-08 -4.7386479e-08 5.0684328e-08 -825.36351 0 Loop time of 1.9069 on 1 procs for 823 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 = -825.337538485 -825.363513545 -825.363513545 Force two-norm initial, final = 5.55802 1.01923e-10 Force max component initial, final = 5.3396 5.96544e-11 Final line search alpha, max atom move = 1 5.96544e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3321 | 1.3321 | 1.3321 | 0.0 | 69.85 Neigh | 0.31874 | 0.31874 | 0.31874 | 0.0 | 16.72 Comm | 0.077295 | 0.077295 | 0.077295 | 0.0 | 4.05 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.05 Other | | 0.1777 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584226 -825.74096 -825.74096 -1694.3481 408.62184 -303.46421 -5188.202 -825.74096 0 584300 -825.77489 -825.77489 30.368981 20.218138 13.55494 57.333865 -825.77489 0 584400 -825.77559 -825.77559 33.895876 52.003895 26.073463 23.610269 -825.77559 0 584500 -825.7756 -825.7756 0.94746999 -0.8790744 -0.34327811 4.0647625 -825.7756 0 584600 -825.7756 -825.7756 5.6272237 4.4072082 0.63580323 11.83866 -825.7756 0 584700 -825.7756 -825.7756 -0.10995372 -0.15152501 -0.060393228 -0.11794293 -825.7756 0 584800 -825.7756 -825.7756 -0.036765697 -0.072554894 0.0019843221 -0.039726519 -825.7756 0 584900 -825.7756 -825.7756 -0.026226908 -0.0582389 0.019314539 -0.039756362 -825.7756 0 585000 -825.7756 -825.7756 -0.0023660332 -0.001365826 -0.0039559676 -0.0017763061 -825.7756 0 585100 -825.7756 -825.7756 -4.1043695e-08 -8.7046972e-07 2.3712484e-07 5.1021379e-07 -825.7756 0 585101 -825.7756 -825.7756 1.047809e-07 3.5015885e-07 7.060471e-06 -7.0962871e-06 -825.7756 0 Loop time of 1.68617 on 1 procs for 875 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 = -825.740964639 -825.77560252 -825.77560252 Force two-norm initial, final = 6.35664 1.19079e-08 Force max component initial, final = 6.10405 8.34914e-09 Final line search alpha, max atom move = 1 8.34914e-09 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2254 | 1.2254 | 1.2254 | 0.0 | 72.67 Neigh | 0.23975 | 0.23975 | 0.23975 | 0.0 | 14.22 Comm | 0.083784 | 0.083784 | 0.083784 | 0.0 | 4.97 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.05 Other | | 0.1361 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585101 -826.19869 -826.19869 -1905.6827 377.46372 -334.56402 -5759.9478 -826.19869 0 585200 -826.24121 -826.24121 80.615289 160.12234 10.826028 70.897495 -826.24121 0 585300 -826.24162 -826.24162 0.45534118 12.00231 -18.634615 7.9983292 -826.24162 0 585400 -826.24164 -826.24164 -3.3691167 -9.1441535 -12.370329 11.407133 -826.24164 0 585500 -826.24164 -826.24164 8.0542821 4.5365247 18.684188 0.94213349 -826.24164 0 585600 -826.24164 -826.24164 1.2910842 4.1713265 -1.6677622 1.3696883 -826.24164 0 585700 -826.24165 -826.24165 -0.89110636 -1.3766321 -0.35286482 -0.94382216 -826.24165 0 585800 -826.24165 -826.24165 0.49184841 0.34348961 1.0306147 0.10144094 -826.24165 0 585900 -826.24165 -826.24165 0.003534705 0.005856013 -0.00256714 0.0073152421 -826.24165 0 586000 -826.24165 -826.24165 -0.00062090058 -0.00013835127 0.00022181791 -0.0019461684 -826.24165 0 586100 -826.24165 -826.24165 -0.00011837145 6.6370406e-05 -0.00020328515 -0.00021819962 -826.24165 0 586162 -826.24165 -826.24165 -1.3541897e-05 -1.4738358e-05 -1.3817624e-05 -1.206971e-05 -826.24165 0 Loop time of 2.54506 on 1 procs for 1061 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 = -826.198686571 -826.241645116 -826.241645116 Force two-norm initial, final = 7.04821 2.76976e-08 Force max component initial, final = 6.77387 1.73231e-08 Final line search alpha, max atom move = 1 1.73231e-08 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7883 | 1.7883 | 1.7883 | 0.0 | 70.27 Neigh | 0.32328 | 0.32328 | 0.32328 | 0.0 | 12.70 Comm | 0.14723 | 0.14723 | 0.14723 | 0.0 | 5.78 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.05 Other | | 0.2847 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 228 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586162 -826.69463 -826.69463 -1950.7033 364.54717 -304.10106 -5912.5561 -826.69463 0 586200 -826.73931 -826.73931 -27.653555 28.182059 10.436372 -121.5791 -826.73931 0 586300 -826.74202 -826.74202 -40.595259 9.1252108 -107.38071 -23.530275 -826.74202 0 586400 -826.74213 -826.74213 -8.5765928 0.039403887 -19.484626 -6.2845566 -826.74213 0 586500 -826.74213 -826.74213 -2.9603832 0.10077746 -6.4309069 -2.5510201 -826.74213 0 586600 -826.74213 -826.74213 0.10471507 0.52446778 0.34676612 -0.5570887 -826.74213 0 586700 -826.74213 -826.74213 -0.23744833 -0.46457605 0.15564783 -0.40341678 -826.74213 0 586777 -826.74213 -826.74213 -0.07011672 -0.088382707 0.068537337 -0.19050479 -826.74213 0 Loop time of 1.40461 on 1 procs for 615 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 = -826.694630467 -826.742133488 -826.742133488 Force two-norm initial, final = 7.24294 0.000268618 Force max component initial, final = 6.95012 0.000223948 Final line search alpha, max atom move = 1 0.000223948 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95635 | 0.95635 | 0.95635 | 0.0 | 68.09 Neigh | 0.26341 | 0.26341 | 0.26341 | 0.0 | 18.75 Comm | 0.050997 | 0.050997 | 0.050997 | 0.0 | 3.63 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.05 Other | | 0.1331 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 219 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586777 -827.19541 -827.19541 -1945.0274 244.39825 -262.61568 -5816.8648 -827.19541 0 586800 -827.23605 -827.23605 970.01636 1440.028 1208.2411 261.77997 -827.23605 0 586900 -827.24128 -827.24128 -16.978796 30.702018 -108.65528 27.016871 -827.24128 0 587000 -827.24154 -827.24154 2.7593393 2.3068901 0.2540662 5.7170617 -827.24154 0 587100 -827.24155 -827.24155 -2.7999107 -3.1668544 -2.0735232 -3.1593545 -827.24155 0 587200 -827.24155 -827.24155 0.68933887 0.57419572 1.2367296 0.25709132 -827.24155 0 587300 -827.24155 -827.24155 -0.46904442 -0.26420129 -0.35530236 -0.78762961 -827.24155 0 587400 -827.24155 -827.24155 -0.23605356 -0.13377097 -0.41556546 -0.15882424 -827.24155 0 587500 -827.24155 -827.24155 -0.41988741 -0.50183225 -0.43838719 -0.3194428 -827.24155 0 587600 -827.24155 -827.24155 -0.011466545 -0.0051777325 -0.018002013 -0.011219888 -827.24155 0 587700 -827.24155 -827.24155 0.00015331884 -5.918353e-07 -0.00032942539 0.00078997374 -827.24155 0 587800 -827.24155 -827.24155 -1.363716e-05 9.6707258e-05 0.00025860037 -0.00039621911 -827.24155 0 587887 -827.24155 -827.24155 3.1383488e-06 3.1059776e-06 3.0190641e-06 3.2900047e-06 -827.24155 0 Loop time of 2.92641 on 1 procs for 1110 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 = -827.195411794 -827.241552704 -827.241552704 Force two-norm initial, final = 7.11729 6.95638e-09 Force max component initial, final = 6.83443 3.86581e-09 Final line search alpha, max atom move = 1 3.86581e-09 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2364 | 2.2364 | 2.2364 | 0.0 | 76.42 Neigh | 0.29163 | 0.29163 | 0.29163 | 0.0 | 9.97 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 3.52 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.04 Other | | 0.2937 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 186 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587887 -827.64748 -827.64748 -1728.0544 94.999448 -174.31439 -5104.8484 -827.64748 0 587900 -827.67588 -827.67588 257.09887 455.5377 266.80707 48.951855 -827.67588 0 588000 -827.6827 -827.6827 -35.231907 -68.749576 -4.4536989 -32.492447 -827.6827 0 588100 -827.68309 -827.68309 -35.747324 -67.779752 -25.050977 -14.411244 -827.68309 0 588200 -827.68312 -827.68312 -4.8135435 -2.1892981 -5.3734331 -6.8778992 -827.68312 0 588300 -827.68313 -827.68313 0.65584522 -0.26685053 1.0126631 1.2217231 -827.68313 0 588400 -827.68313 -827.68313 0.60627939 -0.18456718 1.5699109 0.43349449 -827.68313 0 588500 -827.68313 -827.68313 0.25883652 0.32819995 0.13187167 0.31643792 -827.68313 0 588600 -827.68313 -827.68313 0.067218985 0.027576573 0.072663203 0.10141718 -827.68313 0 588700 -827.68313 -827.68313 -0.016990009 0.071971143 0.1064186 -0.22935977 -827.68313 0 588800 -827.68313 -827.68313 0.010983269 0.01323529 -0.0084583447 0.028172861 -827.68313 0 588900 -827.68313 -827.68313 0.00048007866 0.0080490983 -0.00020995392 -0.0063989084 -827.68313 0 588965 -827.68313 -827.68313 -0.00044511416 -0.0036067113 0.012606173 -0.010334804 -827.68313 0 Loop time of 2.37546 on 1 procs for 1078 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 = -827.647475964 -827.683127796 -827.683127796 Force two-norm initial, final = 6.24198 1.98058e-05 Force max component initial, final = 5.99515 1.47997e-05 Final line search alpha, max atom move = 1 1.47997e-05 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.705 | 1.705 | 1.705 | 0.0 | 71.78 Neigh | 0.32689 | 0.32689 | 0.32689 | 0.0 | 13.76 Comm | 0.12243 | 0.12243 | 0.12243 | 0.0 | 5.15 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.05 Other | | 0.2196 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 214 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588965 -827.97686 -827.97686 -1234.4375 -65.690577 -30.044221 -3607.5776 -827.97686 0 589000 -827.9934 -827.9934 -347.47407 -762.44764 -733.05509 453.08053 -827.9934 0 589100 -827.99447 -827.99447 2.0303192 -4.3568472 8.7857783 1.6620264 -827.99447 0 589200 -827.99448 -827.99448 2.5593867 1.4581821 3.6632769 2.5567012 -827.99448 0 589300 -827.99448 -827.99448 -1.4190111 -0.61875883 -2.2327633 -1.405511 -827.99448 0 589400 -827.99448 -827.99448 0.083464956 0.088873663 0.2306275 -0.069106297 -827.99448 0 589500 -827.99448 -827.99448 0.063117422 0.094158931 0.17773827 -0.082544939 -827.99448 0 589600 -827.99448 -827.99448 0.15392053 -0.031160248 0.5224657 -0.029543862 -827.99448 0 589700 -827.99448 -827.99448 0.0099167916 0.017151847 0.011677155 0.00092137237 -827.99448 0 589800 -827.99448 -827.99448 0.0012753206 0.00054240019 0.0032348358 4.8725732e-05 -827.99448 0 589900 -827.99448 -827.99448 4.4882902e-05 6.3342492e-05 2.5062053e-05 4.624416e-05 -827.99448 0 589931 -827.99448 -827.99448 -2.7037376e-05 -0.00027178219 0.00011331022 7.7359848e-05 -827.99448 0 Loop time of 1.88435 on 1 procs for 966 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 = -827.976862797 -827.99448142 -827.99448142 Force two-norm initial, final = 4.41212 3.58537e-07 Force max component initial, final = 4.23514 3.18952e-07 Final line search alpha, max atom move = 1 3.18952e-07 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4295 | 1.4295 | 1.4295 | 0.0 | 75.86 Neigh | 0.20386 | 0.20386 | 0.20386 | 0.0 | 10.82 Comm | 0.07352 | 0.07352 | 0.07352 | 0.0 | 3.90 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.01 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.06 Other | | 0.176 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589931 -828.10907 -828.10907 -490.16863 -281.29986 192.62258 -1381.8286 -828.10907 0 590000 -828.11149 -828.11149 0.96335663 -46.519298 61.208851 -11.799483 -828.11149 0 590100 -828.11157 -828.11157 -22.887207 -12.216443 -31.583075 -24.862103 -828.11157 0 590200 -828.11157 -828.11157 -2.842439 8.1992815 -5.5446944 -11.181904 -828.11157 0 590300 -828.11157 -828.11157 0.099653937 0.048722448 0.20682038 0.043418978 -828.11157 0 590400 -828.11157 -828.11157 -0.16516952 -0.55656431 0.1412308 -0.080175054 -828.11157 0 590500 -828.11157 -828.11157 -0.015900221 -0.050242281 -0.040655388 0.043197006 -828.11157 0 590547 -828.11157 -828.11157 0.019640939 -0.095174815 0.066238709 0.087858922 -828.11157 0 Loop time of 1.30534 on 1 procs for 616 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 = -828.109068966 -828.111571218 -828.111571218 Force two-norm initial, final = 1.73706 0.000179027 Force max component initial, final = 1.62179 0.000111692 Final line search alpha, max atom move = 1 0.000111692 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98789 | 0.98789 | 0.98789 | 0.0 | 75.68 Neigh | 0.14174 | 0.14174 | 0.14174 | 0.0 | 10.86 Comm | 0.046893 | 0.046893 | 0.046893 | 0.0 | 3.59 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.07 Other | | 0.1277 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 118 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 : 590547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590547 -828.01164 -828.01164 387.46232 -488.82596 445.44383 1205.7691 -828.01164 0 590600 -828.01346 -828.01346 -63.262155 -22.179658 -132.0633 -35.543507 -828.01346 0 590700 -828.01355 -828.01355 -1.5042989 -2.0619609 -1.7966991 -0.65423661 -828.01355 0 590800 -828.01355 -828.01355 -0.3245143 -0.9012437 1.0783919 -1.1506911 -828.01355 0 590900 -828.01355 -828.01355 -0.34323915 -1.518304 -2.4824096 2.9709961 -828.01355 0 591000 -828.01355 -828.01355 -0.13317832 -0.19606101 -0.14807988 -0.055394069 -828.01355 0 591100 -828.01355 -828.01355 -0.014469367 -0.0096576375 -0.024181485 -0.0095689799 -828.01355 0 591153 -828.01355 -828.01355 0.0011271121 -0.00032053566 0.0028250025 0.00087686949 -828.01355 0 Loop time of 1.32549 on 1 procs for 606 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 = -828.01164182 -828.01355109 -828.01355109 Force two-norm initial, final = 1.66793 3.74775e-06 Force max component initial, final = 1.41502 3.3153e-06 Final line search alpha, max atom move = 1 3.3153e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0241 | 1.0241 | 1.0241 | 0.0 | 77.26 Neigh | 0.11496 | 0.11496 | 0.11496 | 0.0 | 8.67 Comm | 0.056673 | 0.056673 | 0.056673 | 0.0 | 4.28 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.05 Other | | 0.1289 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 102 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 : 591153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591153 -827.72197 -827.72197 1191.8151 -644.65017 673.25407 3546.8413 -827.72197 0 591200 -827.73646 -827.73646 -209.10982 -289.2576 -26.354091 -311.71778 -827.73646 0 591300 -827.73708 -827.73708 41.213733 63.859509 28.078336 31.703354 -827.73708 0 591400 -827.73711 -827.73711 3.1249351 -0.91540649 6.0002263 4.2899856 -827.73711 0 591500 -827.73711 -827.73711 -1.4697618 -1.0654337 2.8546728 -6.1985245 -827.73711 0 591600 -827.73711 -827.73711 -1.221857 -1.5996002 -0.75258171 -1.313389 -827.73711 0 591637 -827.73711 -827.73711 0.051705441 -0.20422196 0.20390338 0.1554349 -827.73711 0 Loop time of 0.882291 on 1 procs for 484 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 = -827.72196818 -827.737112497 -827.737112497 Force two-norm initial, final = 4.4761 0.000481238 Force max component initial, final = 4.16268 0.000239771 Final line search alpha, max atom move = 1 0.000239771 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60352 | 0.60352 | 0.60352 | 0.0 | 68.40 Neigh | 0.14967 | 0.14967 | 0.14967 | 0.0 | 16.96 Comm | 0.032745 | 0.032745 | 0.032745 | 0.0 | 3.71 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.06 Other | | 0.09574 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 125 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 : 591637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591637 -827.32023 -827.32023 1768.1886 -684.46058 772.03795 5216.9884 -827.32023 0 591700 -827.34984 -827.34984 -284.52306 -570.59816 -30.80714 -252.16389 -827.34984 0 591800 -827.35068 -827.35068 -4.7148929 -4.6077504 -5.9510977 -3.5858306 -827.35068 0 591900 -827.3507 -827.3507 -1.1486259 -3.8075583 -0.20139445 0.56307497 -827.3507 0 592000 -827.3507 -827.3507 0.37020067 0.56162033 0.35128514 0.19769653 -827.3507 0 592100 -827.3507 -827.3507 -0.099531649 0.38181447 -0.68941654 0.0090071207 -827.3507 0 592200 -827.3507 -827.3507 0.0042389222 -0.0053865856 0.0092743803 0.008828972 -827.3507 0 592300 -827.3507 -827.3507 0.0011040914 -0.001140677 0.0042941845 0.00015876662 -827.3507 0 592400 -827.3507 -827.3507 1.7698479e-05 0.00012333117 -8.8418494e-05 1.8182766e-05 -827.3507 0 592500 -827.3507 -827.3507 -1.3869313e-08 -2.1496098e-08 -5.0257801e-08 3.0145961e-08 -827.3507 0 592504 -827.3507 -827.3507 1.86735e-08 3.1347478e-08 -6.5413891e-09 3.121441e-08 -827.3507 0 Loop time of 1.80037 on 1 procs for 867 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 = -827.320231659 -827.350702731 -827.350702731 Force two-norm initial, final = 6.48745 5.6039e-11 Force max component initial, final = 6.12418 3.68167e-11 Final line search alpha, max atom move = 1 3.68167e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3942 | 1.3942 | 1.3942 | 0.0 | 77.44 Neigh | 0.18425 | 0.18425 | 0.18425 | 0.0 | 10.23 Comm | 0.073614 | 0.073614 | 0.073614 | 0.0 | 4.09 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.05 Other | | 0.1472 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 169 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592504 -826.88483 -826.88483 1943.5889 -780.15352 781.30752 5829.6126 -826.88483 0 592600 -826.92213 -826.92213 -3.1290276 28.543437 -8.2355048 -29.695015 -826.92213 0 592700 -826.92254 -826.92254 0.35687121 -3.5686436 4.2489578 0.39029936 -826.92254 0 592800 -826.92255 -826.92255 0.34860466 -1.9712411 4.3516548 -1.3345996 -826.92255 0 592900 -826.92255 -826.92255 -0.15871391 0.37531347 -1.8912543 1.0397991 -826.92255 0 593000 -826.92255 -826.92255 -0.17643946 -0.38342614 -0.031106727 -0.1147855 -826.92255 0 593100 -826.92255 -826.92255 0.10091837 0.030429917 0.14477981 0.12754539 -826.92255 0 593200 -826.92255 -826.92255 0.019496656 0.0085126755 0.047917182 0.0020601098 -826.92255 0 593300 -826.92255 -826.92255 -0.0028966072 0.0012155903 0.0019570167 -0.011862429 -826.92255 0 593400 -826.92255 -826.92255 0.0001440733 0.00014895484 0.00012835487 0.0001549102 -826.92255 0 593500 -826.92255 -826.92255 -5.4087858e-07 -1.5243968e-06 -1.1713244e-06 1.0730854e-06 -826.92255 0 593600 -826.92255 -826.92255 -3.35908e-07 6.3976515e-08 -4.5779192e-07 -6.139086e-07 -826.92255 0 593648 -826.92255 -826.92255 5.0920274e-09 3.7872999e-09 4.2880009e-10 1.1059982e-08 -826.92255 0 Loop time of 1.94171 on 1 procs for 1144 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 = -826.884828564 -826.92254998 -826.92254998 Force two-norm initial, final = 7.24381 1.85634e-11 Force max component initial, final = 6.84564 1.29868e-11 Final line search alpha, max atom move = 1 1.29868e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4898 | 1.4898 | 1.4898 | 0.0 | 76.73 Neigh | 0.18875 | 0.18875 | 0.18875 | 0.0 | 9.72 Comm | 0.073455 | 0.073455 | 0.073455 | 0.0 | 3.78 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.06 Other | | 0.1882 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59625 ave 59625 max 59625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59625 Ave neighs/atom = 514.009 Neighbor list builds = 175 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 : 593648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593648 -826.46521 -826.46521 1946.8466 -729.80123 729.60554 5840.7355 -826.46521 0 593700 -826.50092 -826.50092 43.250093 25.209346 39.368157 65.172774 -826.50092 0 593800 -826.50243 -826.50243 2.023077 7.8663327 -0.75617866 -1.040923 -826.50243 0 593900 -826.50246 -826.50246 -2.8743971 -6.1053574 0.15714818 -2.6749822 -826.50246 0 594000 -826.50246 -826.50246 -0.81902762 -0.589379 -0.45008655 -1.4176173 -826.50246 0 594100 -826.50246 -826.50246 0.67077564 0.28107017 0.82961909 0.90163767 -826.50246 0 594200 -826.50246 -826.50246 0.13845791 0.36369175 0.044903908 0.006778084 -826.50246 0 594300 -826.50246 -826.50246 0.10531588 0.19790067 0.019205818 0.098841142 -826.50246 0 594400 -826.50246 -826.50246 0.0050835453 -0.059285368 0.088280914 -0.013744911 -826.50246 0 594500 -826.50246 -826.50246 0.00082225758 0.00049721268 0.00044560526 0.0015239548 -826.50246 0 594600 -826.50246 -826.50246 5.4042909e-07 8.8173694e-06 -1.2459267e-05 5.2631847e-06 -826.50246 0 594700 -826.50246 -826.50246 -6.1337213e-08 -1.2167869e-07 1.782106e-07 -2.4054355e-07 -826.50246 0 594736 -826.50246 -826.50246 -9.0790465e-08 3.0214792e-08 -4.3286076e-08 -2.5930011e-07 -826.50246 0 Loop time of 1.92735 on 1 procs for 1088 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 = -826.465207386 -826.50246057 -826.50246057 Force two-norm initial, final = 7.23806 3.12424e-10 Force max component initial, final = 6.8613 3.04593e-10 Final line search alpha, max atom move = 1 3.04593e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.476 | 1.476 | 1.476 | 0.0 | 76.58 Neigh | 0.20165 | 0.20165 | 0.20165 | 0.0 | 10.46 Comm | 0.069519 | 0.069519 | 0.069519 | 0.0 | 3.61 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.06 Other | | 0.1787 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 Neighbor list builds = 169 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594736 -826.0901 -826.0901 1787.3502 -657.75085 639.44887 5380.3525 -826.0901 0 594800 -826.12011 -826.12011 -343.64739 -264.59103 -105.10393 -661.24721 -826.12011 0 594900 -826.12127 -826.12127 -30.241984 16.056869 -94.527009 -12.255813 -826.12127 0 595000 -826.12128 -826.12128 -1.2951853 -2.0656857 -1.6872637 -0.13260669 -826.12128 0 595100 -826.12128 -826.12128 -0.076203655 -0.11749321 -0.020633577 -0.090484181 -826.12128 0 595200 -826.12128 -826.12128 -0.0099057089 -0.0045277228 -0.011782168 -0.013407236 -826.12128 0 595275 -826.12128 -826.12128 2.7185974e-05 1.5343817e-05 -7.4007678e-05 0.00014022178 -826.12128 0 Loop time of 1.50484 on 1 procs for 539 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 = -826.090102079 -826.121278104 -826.121278104 Force two-norm initial, final = 6.65748 3.71248e-07 Force max component initial, final = 6.32295 1.64782e-07 Final line search alpha, max atom move = 1 1.64782e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0851 | 1.0851 | 1.0851 | 0.0 | 72.11 Neigh | 0.2387 | 0.2387 | 0.2387 | 0.0 | 15.86 Comm | 0.056185 | 0.056185 | 0.056185 | 0.0 | 3.73 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.04 Other | | 0.1241 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59553 ave 59553 max 59553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59553 Ave neighs/atom = 513.388 Neighbor list builds = 169 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595275 -825.77156 -825.77156 1538.2222 -560.66356 528.36327 4646.9668 -825.77156 0 595300 -825.79254 -825.79254 14.507149 -125.30846 134.11546 34.714451 -825.79254 0 595400 -825.79478 -825.79478 -10.579021 21.340801 -32.394115 -20.683749 -825.79478 0 595500 -825.7948 -825.7948 3.5142208 -17.182245 -4.0850358 31.809943 -825.7948 0 595600 -825.79481 -825.79481 -4.3250401 -8.7062537 -1.2963462 -2.9725204 -825.79481 0 595700 -825.79481 -825.79481 -0.12354698 -2.7122471 0.62586172 1.7157444 -825.79481 0 595800 -825.79481 -825.79481 0.20924858 0.19822077 0.33098945 0.09853551 -825.79481 0 595863 -825.79481 -825.79481 0.0097333376 0.016739299 0.021567098 -0.0091063843 -825.79481 0 Loop time of 1.32923 on 1 procs for 588 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 = -825.771563515 -825.794805778 -825.794805778 Force two-norm initial, final = 5.74339 3.53503e-05 Force max component initial, final = 5.46308 2.5362e-05 Final line search alpha, max atom move = 1 2.5362e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91117 | 0.91117 | 0.91117 | 0.0 | 68.55 Neigh | 0.21691 | 0.21691 | 0.21691 | 0.0 | 16.32 Comm | 0.062991 | 0.062991 | 0.062991 | 0.0 | 4.74 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.05 Other | | 0.1373 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595863 -825.51556 -825.51556 1242.0897 -457.91628 420.13913 3764.0462 -825.51556 0 595900 -825.5299 -825.5299 447.45176 394.6193 453.65653 494.07944 -825.5299 0 596000 -825.53084 -825.53084 -73.636373 -182.97599 -140.97449 103.04137 -825.53084 0 596100 -825.53093 -825.53093 0.69058224 -3.8242926 5.1933866 0.70265265 -825.53093 0 596200 -825.53094 -825.53094 -0.63162884 -0.56345355 -0.5372218 -0.79421116 -825.53094 0 596300 -825.53094 -825.53094 -0.099480012 0.17410989 -0.18762146 -0.28492846 -825.53094 0 596400 -825.53094 -825.53094 0.12424925 0.21465802 0.26118825 -0.10309852 -825.53094 0 596500 -825.53094 -825.53094 0.19845563 0.4659398 0.41524535 -0.28581825 -825.53094 0 596600 -825.53094 -825.53094 0.035704639 -0.0059090416 0.041952473 0.071070484 -825.53094 0 596700 -825.53094 -825.53094 0.0024325988 -7.7128565e-05 0.0024922031 0.0048827217 -825.53094 0 596800 -825.53094 -825.53094 0.0019176538 0.0024481717 0.0032752795 2.9510291e-05 -825.53094 0 596900 -825.53094 -825.53094 0.00032981398 0.00044452266 0.00048946091 5.5458356e-05 -825.53094 0 597000 -825.53094 -825.53094 -1.7642598e-05 -6.8938676e-06 -2.0792085e-05 -2.5241842e-05 -825.53094 0 597098 -825.53094 -825.53094 6.2914064e-08 8.9113063e-08 7.5280835e-08 2.4348293e-08 -825.53094 0 Loop time of 2.24284 on 1 procs for 1235 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.515563421 -825.530936021 -825.530936021 Force two-norm initial, final = 4.65075 1.43014e-10 Force max component initial, final = 4.42653 1.0483e-10 Final line search alpha, max atom move = 1 1.0483e-10 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7384 | 1.7384 | 1.7384 | 0.0 | 77.51 Neigh | 0.19629 | 0.19629 | 0.19629 | 0.0 | 8.75 Comm | 0.092817 | 0.092817 | 0.092817 | 0.0 | 4.14 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.06 Other | | 0.2137 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 166 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 : 597098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597098 -825.32347 -825.32347 925.8262 -357.80615 307.5798 2827.705 -825.32347 0 597100 -825.32405 -825.32405 63.308499 370.48421 266.35891 -446.91763 -825.32405 0 597200 -825.33217 -825.33217 -51.87387 -100.05595 -26.761043 -28.804618 -825.33217 0 597300 -825.33223 -825.33223 -3.0091472 -2.5417527 -4.9859251 -1.4997638 -825.33223 0 597400 -825.33223 -825.33223 1.3986498 2.9539267 0.15374141 1.0882813 -825.33223 0 597500 -825.33223 -825.33223 0.17180066 0.69210399 0.20997056 -0.38667255 -825.33223 0 597600 -825.33223 -825.33223 -0.09264705 -0.053613844 -0.064176849 -0.16015046 -825.33223 0 597700 -825.33223 -825.33223 -0.0031210189 -0.00045362207 -0.0044729208 -0.0044365138 -825.33223 0 597800 -825.33223 -825.33223 -2.6955694e-05 -2.3340612e-05 -7.7377865e-05 1.9851396e-05 -825.33223 0 597900 -825.33223 -825.33223 -6.1162415e-09 1.0229759e-07 -4.1490302e-08 -7.9156015e-08 -825.33223 0 597909 -825.33223 -825.33223 -3.6318246e-08 1.1831395e-07 -1.2392556e-07 -1.0334312e-07 -825.33223 0 Loop time of 1.42189 on 1 procs for 811 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 = -825.323467093 -825.332232124 -825.332232124 Force two-norm initial, final = 3.49398 2.51643e-10 Force max component initial, final = 3.32628 1.45803e-10 Final line search alpha, max atom move = 1 1.45803e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.094 | 1.094 | 1.094 | 0.0 | 76.94 Neigh | 0.14361 | 0.14361 | 0.14361 | 0.0 | 10.10 Comm | 0.052081 | 0.052081 | 0.052081 | 0.0 | 3.66 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.08 Other | | 0.1309 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597909 -825.19609 -825.19609 635.26309 -259.97852 216.24291 1949.5249 -825.19609 0 598000 -825.20003 -825.20003 12.958259 21.732675 114.69931 -97.557209 -825.20003 0 598100 -825.20008 -825.20008 -5.7177954 12.639653 -1.491458 -28.301581 -825.20008 0 598200 -825.20008 -825.20008 1.0323271 0.55187019 2.7810108 -0.2358997 -825.20008 0 598300 -825.20008 -825.20008 0.054659133 0.086719702 0.0010545444 0.076203152 -825.20008 0 598400 -825.20008 -825.20008 -0.0052785347 -0.0077744994 -0.0016280151 -0.0064330897 -825.20008 0 598500 -825.20008 -825.20008 -5.7435691e-05 -8.0445437e-05 -5.7290699e-06 -8.6132565e-05 -825.20008 0 598600 -825.20008 -825.20008 -1.9334802e-08 -1.3688216e-08 1.5232087e-07 -1.9663706e-07 -825.20008 0 598700 -825.20008 -825.20008 1.5438584e-07 9.8216899e-08 2.4682375e-07 1.1811689e-07 -825.20008 0 598728 -825.20008 -825.20008 1.6825121e-08 1.0600648e-08 2.2585524e-08 1.7289191e-08 -825.20008 0 Loop time of 1.36648 on 1 procs for 819 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 = -825.19608775 -825.200084177 -825.200084177 Force two-norm initial, final = 2.40528 4.2175e-11 Force max component initial, final = 2.29374 2.65767e-11 Final line search alpha, max atom move = 1 2.65767e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 76.70 Neigh | 0.13929 | 0.13929 | 0.13929 | 0.0 | 10.19 Comm | 0.051499 | 0.051499 | 0.051499 | 0.0 | 3.77 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1265 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598728 -825.13316 -825.13316 314.89617 -81.367975 87.478867 938.5776 -825.13316 0 598800 -825.13414 -825.13414 -17.004399 -13.498971 -24.627335 -12.886891 -825.13414 0 598900 -825.13415 -825.13415 -1.0088846 -0.551357 -0.61626398 -1.8590328 -825.13415 0 599000 -825.13415 -825.13415 0.037259722 -0.02975661 0.095649163 0.045886614 -825.13415 0 599100 -825.13415 -825.13415 0.00050417279 0.00035806345 0.00077632698 0.00037812793 -825.13415 0 599200 -825.13415 -825.13415 6.3933255e-07 -7.2334811e-07 -6.5952648e-07 3.3008722e-06 -825.13415 0 599300 -825.13415 -825.13415 9.8869446e-08 9.9813366e-08 1.2946397e-07 6.7330997e-08 -825.13415 0 599341 -825.13415 -825.13415 -2.0381139e-08 -1.3837353e-08 -3.0343649e-08 -1.6962416e-08 -825.13415 0 Loop time of 1.07313 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.13315644 -825.134153126 -825.134153126 Force two-norm initial, final = 1.15297 5.72878e-11 Force max component initial, final = 1.10445 3.57087e-11 Final line search alpha, max atom move = 1 3.57087e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83351 | 0.83351 | 0.83351 | 0.0 | 77.67 Neigh | 0.093732 | 0.093732 | 0.093732 | 0.0 | 8.73 Comm | 0.039901 | 0.039901 | 0.039901 | 0.0 | 3.72 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.06 Other | | 0.1052 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 79 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 : 599341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599341 -825.13406 -825.13406 -26.517337 -21.565656 -31.721357 -26.264998 -825.13406 0 599400 -825.13406 -825.13406 0.25990535 0.59070205 -0.092768883 0.28178289 -825.13406 0 599500 -825.13406 -825.13406 0.2496839 -0.089831423 0.54270349 0.29617963 -825.13406 0 599600 -825.13406 -825.13406 0.16081266 0.096884912 0.40145969 -0.015906631 -825.13406 0 599700 -825.13406 -825.13406 0.64910315 0.26334527 1.1321109 0.55185331 -825.13406 0 599800 -825.13406 -825.13406 0.013996202 0.015528415 0.022269416 0.004190774 -825.13406 0 599900 -825.13406 -825.13406 0.004481562 -0.00046251839 -0.0030834384 0.016990643 -825.13406 0 600000 -825.13406 -825.13406 -0.011908542 -0.0059536146 -0.014933416 -0.014838596 -825.13406 0 600100 -825.13406 -825.13406 -0.0010151136 -0.0010513202 -0.0010253914 -0.0009686292 -825.13406 0 600200 -825.13406 -825.13406 4.3244777e-07 1.7669418e-07 5.0890338e-07 6.1174575e-07 -825.13406 0 600300 -825.13406 -825.13406 -5.2808462e-09 -5.530272e-09 3.7776326e-09 -1.4089899e-08 -825.13406 0 600306 -825.13406 -825.13406 -7.7734259e-09 -6.9588824e-09 -9.6677683e-09 -6.6936269e-09 -825.13406 0 Loop time of 1.43463 on 1 procs for 965 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 = -825.134062021 -825.134062294 -825.134062294 Force two-norm initial, final = 0.0547548 1.88169e-11 Force max component initial, final = 0.0373303 1.13772e-11 Final line search alpha, max atom move = 1 1.13772e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2266 | 1.2266 | 1.2266 | 0.0 | 85.50 Neigh | 0.0040929 | 0.0040929 | 0.0040929 | 0.0 | 0.29 Comm | 0.050702 | 0.050702 | 0.050702 | 0.0 | 3.53 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.07 Other | | 0.152 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 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 : 600306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600306 -825.19916 -825.19916 -297.98006 131.83305 -112.91229 -912.86095 -825.19916 0 600400 -825.20009 -825.20009 24.223789 38.796255 13.103711 20.7714 -825.20009 0 600500 -825.2001 -825.2001 5.0476163 1.0832413 7.3703575 6.6892503 -825.2001 0 600600 -825.2001 -825.2001 -0.5484477 -1.9472559 1.0755253 -0.77361241 -825.2001 0 600700 -825.2001 -825.2001 -0.0036722672 -0.03317516 -0.016613647 0.038772005 -825.2001 0 600800 -825.2001 -825.2001 -0.0026732774 -0.0030233719 -0.0038066109 -0.0011898493 -825.2001 0 600900 -825.2001 -825.2001 0.00086105155 0.00080095743 0.0068743984 -0.0050922012 -825.2001 0 600979 -825.2001 -825.2001 -0.00011759962 -3.7027933e-05 -0.00032581572 1.0044801e-05 -825.2001 0 Loop time of 1.08881 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.199157824 -825.200101787 -825.200101787 Force two-norm initial, final = 1.13029 4.18604e-07 Force max component initial, final = 1.07427 3.834e-07 Final line search alpha, max atom move = 1 3.834e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83298 | 0.83298 | 0.83298 | 0.0 | 76.50 Neigh | 0.11238 | 0.11238 | 0.11238 | 0.0 | 10.32 Comm | 0.041581 | 0.041581 | 0.041581 | 0.0 | 3.82 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.07 Other | | 0.101 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600979 -825.32846 -825.32846 -594.80324 234.4203 -194.37444 -1824.4556 -825.32846 0 601000 -825.33177 -825.33177 -231.18712 -122.64056 -210.35718 -360.56362 -825.33177 0 601100 -825.33222 -825.33222 0.87949958 -2.6206535 5.6507045 -0.39155227 -825.33222 0 601200 -825.33223 -825.33223 0.88268616 0.97976388 4.5495608 -2.8812662 -825.33223 0 601300 -825.33223 -825.33223 -0.094179974 -0.17834603 0.5795127 -0.68370659 -825.33223 0 601400 -825.33223 -825.33223 -0.050244197 -0.061203358 -0.046549107 -0.042980124 -825.33223 0 601500 -825.33223 -825.33223 0.00046669886 0.0051023671 -0.007587008 0.0038847375 -825.33223 0 601600 -825.33223 -825.33223 1.5209121e-05 4.926698e-05 -0.00018517292 0.00018153331 -825.33223 0 601700 -825.33223 -825.33223 9.0013211e-06 7.7728064e-06 9.9630282e-06 9.2681289e-06 -825.33223 0 601736 -825.33223 -825.33223 9.8432042e-08 -2.0626898e-07 -1.0453466e-06 1.5469117e-06 -825.33223 0 Loop time of 1.28021 on 1 procs for 757 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 = -825.328455892 -825.332232112 -825.332232112 Force two-norm initial, final = 2.24913 3.14757e-09 Force max component initial, final = 2.14689 1.82031e-09 Final line search alpha, max atom move = 1 1.82031e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96361 | 0.96361 | 0.96361 | 0.0 | 75.27 Neigh | 0.1497 | 0.1497 | 0.1497 | 0.0 | 11.69 Comm | 0.048749 | 0.048749 | 0.048749 | 0.0 | 3.81 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.06 Other | | 0.1172 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 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 : 601736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601736 -825.52219 -825.52219 -853.12359 323.43016 -278.60608 -2604.1949 -825.52219 0 601800 -825.53017 -825.53017 -22.327843 -23.078772 -205.61427 161.70951 -825.53017 0 601900 -825.53041 -825.53041 6.2507875 7.9162527 -1.7143564 12.550466 -825.53041 0 602000 -825.53041 -825.53041 -15.889837 -7.1958657 -21.701368 -18.772276 -825.53041 0 602100 -825.53041 -825.53041 1.6373349 1.7261945 0.57323769 2.6125725 -825.53041 0 602200 -825.53041 -825.53041 -0.00067475402 -0.00059313618 -0.012236002 0.010804876 -825.53041 0 602300 -825.53041 -825.53041 -1.1008105e-05 0.0012393071 0.00040222312 -0.0016745546 -825.53041 0 602400 -825.53041 -825.53041 -4.832279e-08 -2.3643736e-08 -8.427559e-07 7.2143127e-07 -825.53041 0 602500 -825.53041 -825.53041 1.5352284e-07 3.2429209e-07 6.8753334e-08 6.7523108e-08 -825.53041 0 602547 -825.53041 -825.53041 -2.3642064e-08 -2.3030266e-08 -1.1272667e-08 -3.6623259e-08 -825.53041 0 Loop time of 1.46301 on 1 procs for 811 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 = -825.522192438 -825.530414684 -825.530414684 Force two-norm initial, final = 3.21563 6.86192e-11 Force max component initial, final = 3.064 4.30899e-11 Final line search alpha, max atom move = 1 4.30899e-11 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 74.70 Neigh | 0.17518 | 0.17518 | 0.17518 | 0.0 | 11.97 Comm | 0.055393 | 0.055393 | 0.055393 | 0.0 | 3.79 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.06 Other | | 0.1385 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602547 -825.77967 -825.77967 -1130.9274 381.99387 -378.81904 -3395.9569 -825.77967 0 602600 -825.7934 -825.7934 18.547396 -119.99075 77.965667 97.667273 -825.7934 0 602700 -825.79384 -825.79384 33.602919 34.588145 8.2486909 57.97192 -825.79384 0 602800 -825.79393 -825.79393 -2.8766742 -2.2322892 -3.4037695 -2.9939641 -825.79393 0 602900 -825.79393 -825.79393 1.1030826 0.30649097 3.209888 -0.20713131 -825.79393 0 603000 -825.79393 -825.79393 0.65197518 1.081244 0.33989452 0.53478705 -825.79393 0 603100 -825.79393 -825.79393 0.0028121242 -0.021326868 -0.0099559224 0.039719163 -825.79393 0 603200 -825.79393 -825.79393 -0.0033888373 -0.0079898249 0.00067874974 -0.0028554366 -825.79393 0 603300 -825.79393 -825.79393 0.00064128835 0.00057299825 0.00063614179 0.00071472502 -825.79393 0 Loop time of 1.25476 on 1 procs for 753 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 = -825.779674194 -825.793931362 -825.793931362 Force two-norm initial, final = 4.19022 1.32046e-06 Force max component initial, final = 3.99474 8.40755e-07 Final line search alpha, max atom move = 1 8.40755e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91874 | 0.91874 | 0.91874 | 0.0 | 73.22 Neigh | 0.17643 | 0.17643 | 0.17643 | 0.0 | 14.06 Comm | 0.049144 | 0.049144 | 0.049144 | 0.0 | 3.92 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.06 Other | | 0.1096 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 177 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603300 -826.09899 -826.09899 -1329.2332 510.15131 -432.16586 -4065.6849 -826.09899 0 603400 -826.11993 -826.11993 134.99386 125.18601 158.5863 121.20927 -826.11993 0 603500 -826.12005 -826.12005 23.875898 -3.1196673 75.909093 -1.1617333 -826.12005 0 603600 -826.12009 -826.12009 -8.3687644 -1.2851928 -11.407564 -12.413537 -826.12009 0 603700 -826.12009 -826.12009 0.86744447 6.8319719 -3.4496214 -0.78001701 -826.12009 0 603800 -826.12009 -826.12009 0.069767383 0.15907064 -0.07972545 0.12995696 -826.12009 0 603900 -826.12009 -826.12009 -0.015777053 0.0035715409 -0.019033294 -0.031869405 -826.12009 0 604000 -826.12009 -826.12009 0.0012308773 0.0014737077 0.0012687635 0.00095016053 -826.12009 0 604100 -826.12009 -826.12009 9.8519929e-08 -3.1346243e-07 8.3572872e-07 -2.2670651e-07 -826.12009 0 604200 -826.12009 -826.12009 6.1389419e-08 6.7912752e-08 4.4771509e-08 7.1483996e-08 -826.12009 0 604236 -826.12009 -826.12009 -1.0401031e-08 1.355384e-08 -6.520316e-09 -3.8236617e-08 -826.12009 0 Loop time of 1.48811 on 1 procs for 936 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 = -826.098994055 -826.12009059 -826.12009059 Force two-norm initial, final = 5.0246 5.11723e-11 Force max component initial, final = 4.78126 4.49675e-11 Final line search alpha, max atom move = 1 4.49675e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1217 | 1.1217 | 1.1217 | 0.0 | 75.37 Neigh | 0.17449 | 0.17449 | 0.17449 | 0.0 | 11.73 Comm | 0.058136 | 0.058136 | 0.058136 | 0.0 | 3.91 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1327 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 178 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604236 -826.47305 -826.47305 -1537.9723 563.45702 -522.1677 -4655.2061 -826.47305 0 604300 -826.50065 -826.50065 -100.36375 -230.65185 -409.06514 338.62572 -826.50065 0 604400 -826.50114 -826.50114 -3.8539111 -6.4421584 -4.5918899 -0.52768494 -826.50114 0 604500 -826.50115 -826.50115 1.3211661 0.10468941 6.288072 -2.4292633 -826.50115 0 604600 -826.50115 -826.50115 -0.063697538 -0.18895601 0.17240962 -0.17454623 -826.50115 0 604700 -826.50115 -826.50115 0.24135698 0.25076813 0.11260069 0.36070212 -826.50115 0 604800 -826.50115 -826.50115 -0.0044451168 -0.0057465155 -0.0060909036 -0.0014979313 -826.50115 0 604900 -826.50115 -826.50115 0.0012179633 0.0013791506 0.0013617081 0.0009130311 -826.50115 0 605000 -826.50115 -826.50115 5.5636885e-06 1.3167915e-05 -1.2720482e-06 4.7951986e-06 -826.50115 0 605053 -826.50115 -826.50115 -8.8346392e-08 -2.5172826e-08 -6.5561945e-08 -1.7430441e-07 -826.50115 0 Loop time of 1.41289 on 1 procs for 817 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 = -826.473050155 -826.501154983 -826.501154983 Force two-norm initial, final = 5.75371 2.29064e-10 Force max component initial, final = 5.4728 2.04925e-10 Final line search alpha, max atom move = 1 2.04925e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0301 | 1.0301 | 1.0301 | 0.0 | 72.91 Neigh | 0.20741 | 0.20741 | 0.20741 | 0.0 | 14.68 Comm | 0.053231 | 0.053231 | 0.053231 | 0.0 | 3.77 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.06 Other | | 0.1211 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 174 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605053 -826.88763 -826.88763 -1700.692 587.97679 -613.15013 -5076.9026 -826.88763 0 605100 -826.91962 -826.91962 -526.02974 -914.08832 -396.36446 -267.63644 -826.91962 0 605200 -826.92116 -826.92116 16.219249 1.5170449 92.981033 -45.84033 -826.92116 0 605300 -826.92118 -826.92118 5.9715677 0.56183737 -10.031499 27.384365 -826.92118 0 605400 -826.92119 -826.92119 0.90353689 0.46466355 -0.28150402 2.5274512 -826.92119 0 605500 -826.92119 -826.92119 0.26179155 2.0420165 -1.5486784 0.29203654 -826.92119 0 605600 -826.92119 -826.92119 -0.025071963 -0.32297731 0.29543114 -0.047669714 -826.92119 0 605700 -826.92119 -826.92119 0.010769394 0.017626283 0.07268491 -0.058003012 -826.92119 0 605800 -826.92119 -826.92119 -0.0068329653 0.0044453558 -0.024245478 -0.00069877375 -826.92119 0 605900 -826.92119 -826.92119 -6.6436998e-06 -8.8091168e-06 -1.1684957e-05 5.6297408e-07 -826.92119 0 605911 -826.92119 -826.92119 4.4416886e-06 -1.3687594e-06 7.0593493e-06 7.6344758e-06 -826.92119 0 Loop time of 1.49416 on 1 procs for 858 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 = -826.887628906 -826.921188739 -826.921188739 Force two-norm initial, final = 6.2741 1.26875e-08 Force max component initial, final = 5.96639 8.97249e-09 Final line search alpha, max atom move = 1 8.97249e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0814 | 1.0814 | 1.0814 | 0.0 | 72.37 Neigh | 0.22005 | 0.22005 | 0.22005 | 0.0 | 14.73 Comm | 0.05966 | 0.05966 | 0.05966 | 0.0 | 3.99 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.06 Other | | 0.132 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 216 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605911 -827.31577 -827.31577 -1692.3328 616.75183 -659.14313 -5034.6072 -827.31577 0 606000 -827.34951 -827.34951 -77.420041 -110.20221 -20.889235 -101.16867 -827.34951 0 606100 -827.34978 -827.34978 -7.3380625 -22.855437 29.224334 -28.383085 -827.34978 0 606200 -827.34982 -827.34982 8.0429115 10.575404 -5.3763693 18.9297 -827.34982 0 606300 -827.34982 -827.34982 -1.06202 -2.0825362 1.1051419 -2.2086656 -827.34982 0 606400 -827.34982 -827.34982 0.039330541 0.075458502 0.0051045354 0.037428587 -827.34982 0 606500 -827.34982 -827.34982 0.011117249 0.026248283 -0.010125009 0.017228472 -827.34982 0 606600 -827.34982 -827.34982 0.0012410541 0.00370718 -0.003183951 0.0031999333 -827.34982 0 606700 -827.34982 -827.34982 1.172408e-05 -2.630831e-06 1.8187346e-05 1.9615724e-05 -827.34982 0 606800 -827.34982 -827.34982 2.4586186e-08 -7.2455928e-08 6.8459539e-08 7.7754948e-08 -827.34982 0 606810 -827.34982 -827.34982 1.4204477e-08 1.9411702e-08 1.1463897e-08 1.1737831e-08 -827.34982 0 Loop time of 1.80897 on 1 procs for 899 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 = -827.315765203 -827.349820255 -827.349820255 Force two-norm initial, final = 6.24063 3.85133e-11 Force max component initial, final = 5.91435 2.27918e-11 Final line search alpha, max atom move = 1 2.27918e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2841 | 1.2841 | 1.2841 | 0.0 | 70.98 Neigh | 0.2925 | 0.2925 | 0.2925 | 0.0 | 16.17 Comm | 0.072502 | 0.072502 | 0.072502 | 0.0 | 4.01 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.02 Modify | 0.00249 | 0.00249 | 0.00249 | 0.0 | 0.14 Other | | 0.1571 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 182 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 : 606810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606810 -827.70925 -827.70925 -1535.1545 594.66249 -679.36924 -4520.7568 -827.70925 0 606900 -827.73639 -827.73639 -17.227827 90.040269 -47.049568 -94.67418 -827.73639 0 607000 -827.73703 -827.73703 -2.8761505 0.81263592 18.100612 -27.541699 -827.73703 0 607100 -827.73703 -827.73703 8.0088484 6.7499738 6.4873594 10.789212 -827.73703 0 607200 -827.73704 -827.73704 0.11464372 0.2557136 0.4146037 -0.32638613 -827.73704 0 607300 -827.73704 -827.73704 -0.077605914 -0.12721324 -0.066884005 -0.0387205 -827.73704 0 607400 -827.73704 -827.73704 -0.018106184 -0.00078710633 -0.020034939 -0.033496507 -827.73704 0 607500 -827.73704 -827.73704 -0.0042309438 -0.014706694 0.0099265643 -0.0079127012 -827.73704 0 607600 -827.73704 -827.73704 -2.2235451e-05 -1.1294883e-05 -1.6448716e-05 -3.8962752e-05 -827.73704 0 607700 -827.73704 -827.73704 -4.2627317e-08 -6.167756e-08 -2.8156044e-08 -3.8048346e-08 -827.73704 0 607721 -827.73704 -827.73704 9.5015251e-09 -9.4223727e-09 -1.2810145e-09 3.9207962e-08 -827.73704 0 Loop time of 1.4958 on 1 procs for 911 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 = -827.709249501 -827.737036835 -827.737036835 Force two-norm initial, final = 5.62525 4.99956e-11 Force max component initial, final = 5.30869 4.60448e-11 Final line search alpha, max atom move = 1 4.60448e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1151 | 1.1151 | 1.1151 | 0.0 | 74.55 Neigh | 0.18819 | 0.18819 | 0.18819 | 0.0 | 12.58 Comm | 0.057467 | 0.057467 | 0.057467 | 0.0 | 3.84 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.06 Other | | 0.1339 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 190 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607721 -828.00099 -828.00099 -1116.1587 533.6544 -609.13618 -3272.9944 -828.00099 0 607800 -828.0152 -828.0152 -90.391771 -144.98477 -235.02767 108.83713 -828.0152 0 607900 -828.01545 -828.01545 -1.0945821 -47.365227 32.62246 11.459021 -828.01545 0 608000 -828.01546 -828.01546 -3.790699 -0.062093093 -3.0953615 -8.2146424 -828.01546 0 608100 -828.01546 -828.01546 -0.081355456 -0.40652946 -0.20173176 0.36419485 -828.01546 0 608200 -828.01546 -828.01546 -0.073510635 -0.12619509 0.05613318 -0.15047 -828.01546 0 608232 -828.01546 -828.01546 0.26594915 0.020763812 0.37515678 0.40192687 -828.01546 0 Loop time of 0.90277 on 1 procs for 511 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 = -828.000994462 -828.015457836 -828.015457836 Force two-norm initial, final = 4.11322 0.000726369 Force max component initial, final = 3.84216 0.000471848 Final line search alpha, max atom move = 1 0.000471848 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64497 | 0.64497 | 0.64497 | 0.0 | 71.44 Neigh | 0.14385 | 0.14385 | 0.14385 | 0.0 | 15.93 Comm | 0.035051 | 0.035051 | 0.035051 | 0.0 | 3.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.06 Other | | 0.07825 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608232 -828.11371 -828.11371 -391.24899 464.62918 -439.80045 -1198.5757 -828.11371 0 608300 -828.11565 -828.11565 33.214928 108.63833 -21.133872 12.140325 -828.11565 0 608400 -828.11569 -828.11569 1.1741943 0.017842258 -0.57491254 4.0796532 -828.11569 0 608500 -828.11569 -828.11569 0.66360272 1.7602301 -0.42475616 0.65533421 -828.11569 0 608600 -828.11569 -828.11569 -0.050809654 -0.072056032 -0.043913178 -0.036459752 -828.11569 0 608700 -828.11569 -828.11569 -0.18684416 -0.19740726 -0.14813765 -0.21498759 -828.11569 0 608800 -828.11569 -828.11569 -0.14724543 -0.14981664 -0.087137872 -0.2047818 -828.11569 0 608808 -828.11569 -828.11569 -0.12627239 -0.15297768 -0.053840695 -0.17199878 -828.11569 0 Loop time of 1.22921 on 1 procs for 576 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 = -828.11370776 -828.115686318 -828.115686318 Force two-norm initial, final = 1.64909 0.000342471 Force max component initial, final = 1.40668 0.000201868 Final line search alpha, max atom move = 1 0.000201868 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91399 | 0.91399 | 0.91399 | 0.0 | 74.36 Neigh | 0.16215 | 0.16215 | 0.16215 | 0.0 | 13.19 Comm | 0.043458 | 0.043458 | 0.043458 | 0.0 | 3.54 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.05 Other | | 0.1089 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 608808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608808 -827.99852 -827.99852 495.70471 298.13346 -206.83474 1395.8154 -827.99852 0 608900 -828.0009 -828.0009 -67.700746 -4.3136525 -99.378714 -99.409871 -828.0009 0 609000 -828.00093 -828.00093 -0.47624827 -0.37760165 -0.72218818 -0.32895498 -828.00093 0 609100 -828.00094 -828.00094 2.7277473 3.7338941 2.367725 2.0816228 -828.00094 0 609200 -828.00094 -828.00094 0.30078027 0.66651075 0.1721864 0.063643667 -828.00094 0 609300 -828.00094 -828.00094 -0.26295599 -0.22238635 -0.23530861 -0.33117301 -828.00094 0 609400 -828.00094 -828.00094 -0.0018141535 -0.0026668092 -0.0054868944 0.0027112431 -828.00094 0 609500 -828.00094 -828.00094 0.00079896737 0.010707961 -0.0031452853 -0.0051657738 -828.00094 0 609600 -828.00094 -828.00094 -2.0585674e-07 2.0037593e-07 6.70499e-08 -8.8499606e-07 -828.00094 0 609700 -828.00094 -828.00094 -5.8298283e-08 -5.0511344e-08 -6.5338696e-08 -5.9044809e-08 -828.00094 0 609793 -828.00094 -828.00094 -3.2710637e-09 1.7631168e-10 -2.4108709e-08 1.4119206e-08 -828.00094 0 Loop time of 1.61196 on 1 procs for 985 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 = -827.998518948 -828.000935316 -828.000935316 Force two-norm initial, final = 1.75946 3.42356e-11 Force max component initial, final = 1.63804 2.82957e-11 Final line search alpha, max atom move = 1 2.82957e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2784 | 1.2784 | 1.2784 | 0.0 | 79.31 Neigh | 0.12189 | 0.12189 | 0.12189 | 0.0 | 7.56 Comm | 0.058271 | 0.058271 | 0.058271 | 0.0 | 3.61 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.07 Other | | 0.1521 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609793 -827.67218 -827.67218 1389.414 124.12689 46.509342 3997.6059 -827.67218 0 609800 -827.68455 -827.68455 191.17078 200.17538 228.38258 144.95438 -827.68455 0 609900 -827.69074 -827.69074 -543.48987 -294.35217 -732.77988 -603.33754 -827.69074 0 610000 -827.69093 -827.69093 0.56419123 2.0217496 -0.30581409 -0.023361761 -827.69093 0 610100 -827.69094 -827.69094 2.5258064 0.45187973 5.6327507 1.4927889 -827.69094 0 610200 -827.69094 -827.69094 0.68495917 0.26024249 0.87885906 0.91577597 -827.69094 0 610300 -827.69094 -827.69094 -0.030858061 -0.060876788 -0.0042337867 -0.027463609 -827.69094 0 610400 -827.69094 -827.69094 -0.00062502465 0.0010359398 0.0016779208 -0.0045889346 -827.69094 0 610500 -827.69094 -827.69094 0.00089164866 0.00088229211 0.00096038352 0.00083227036 -827.69094 0 610577 -827.69094 -827.69094 5.7153146e-08 -3.983579e-08 -1.0332583e-07 3.1462106e-07 -827.69094 0 Loop time of 1.30062 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.672180754 -827.690937333 -827.690937333 Force two-norm initial, final = 4.89095 3.98919e-10 Force max component initial, final = 4.69176 3.69231e-10 Final line search alpha, max atom move = 1 3.69231e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97715 | 0.97715 | 0.97715 | 0.0 | 75.13 Neigh | 0.15481 | 0.15481 | 0.15481 | 0.0 | 11.90 Comm | 0.049342 | 0.049342 | 0.049342 | 0.0 | 3.79 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.06 Other | | 0.1184 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 151 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 : 610577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610577 -827.21031 -827.21031 2022.5917 -138.12506 242.45361 5963.4465 -827.21031 0 610600 -827.24609 -827.24609 -492.83494 -889.34066 -336.59569 -252.56847 -827.24609 0 610700 -827.24963 -827.24963 -7.6448762 -76.398661 57.730568 -4.266536 -827.24963 0 610800 -827.2498 -827.2498 -6.9794866 -3.5653461 -9.9908291 -7.3822847 -827.2498 0 610900 -827.24982 -827.24982 -13.254866 -3.4963266 -23.091716 -13.176554 -827.24982 0 611000 -827.24982 -827.24982 0.19328606 1.3299143 0.15572096 -0.90577708 -827.24982 0 611100 -827.24982 -827.24982 0.043983456 0.04598845 0.11417101 -0.028209092 -827.24982 0 611200 -827.24982 -827.24982 -0.11703253 -0.27101084 0.039263196 -0.11934993 -827.24982 0 611300 -827.24982 -827.24982 0.022778422 0.019228768 0.027442068 0.02166443 -827.24982 0 611400 -827.24982 -827.24982 1.0120289e-05 4.9898653e-05 -1.6120801e-05 -3.4169846e-06 -827.24982 0 611500 -827.24982 -827.24982 1.1132445e-08 5.6910627e-07 -1.781626e-07 -3.5754633e-07 -827.24982 0 611560 -827.24982 -827.24982 2.1196877e-08 1.8051889e-08 2.3030681e-08 2.250806e-08 -827.24982 0 Loop time of 1.66382 on 1 procs for 983 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 = -827.210309454 -827.249818889 -827.249818889 Force two-norm initial, final = 7.29553 7.35671e-11 Force max component initial, final = 7.00078 2.70458e-11 Final line search alpha, max atom move = 1 2.70458e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.232 | 1.232 | 1.232 | 0.0 | 74.05 Neigh | 0.21421 | 0.21421 | 0.21421 | 0.0 | 12.87 Comm | 0.062497 | 0.062497 | 0.062497 | 0.0 | 3.76 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010643 | 0.0010643 | 0.0010643 | 0.0 | 0.06 Other | | 0.1538 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 209 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611560 -826.69766 -826.69766 2360.4087 -264.17836 354.30082 6991.1036 -826.69766 0 611600 -826.74744 -826.74744 209.43323 -80.982232 474.39144 234.89048 -826.74744 0 611700 -826.75001 -826.75001 28.384772 58.098301 47.189613 -20.133599 -826.75001 0 611800 -826.75012 -826.75012 -12.277097 -30.456264 -15.864988 9.4899597 -826.75012 0 611900 -826.75013 -826.75013 -0.11758072 0.83595853 1.0776464 -2.2663471 -826.75013 0 612000 -826.75013 -826.75013 0.75229455 -0.25184529 0.58759755 1.9211314 -826.75013 0 612100 -826.75013 -826.75013 0.025868225 0.10839843 -0.12797607 0.097182313 -826.75013 0 612200 -826.75013 -826.75013 0.086311333 0.5479334 0.02595299 -0.31495239 -826.75013 0 612300 -826.75013 -826.75013 0.067115133 0.097893939 0.099596386 0.0038550727 -826.75013 0 612400 -826.75013 -826.75013 0.014673914 0.021372696 -0.011268745 0.033917791 -826.75013 0 612500 -826.75013 -826.75013 0.00030742501 0.00038699371 0.00037806224 0.00015721907 -826.75013 0 612600 -826.75013 -826.75013 7.570622e-05 -1.4159346e-05 6.314668e-05 0.00017813133 -826.75013 0 612613 -826.75013 -826.75013 -0.00011012489 0.00010428794 -0.00024681134 -0.00018785126 -826.75013 0 Loop time of 1.69389 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.697661601 -826.750132898 -826.750132898 Force two-norm initial, final = 8.55659 3.94958e-07 Force max component initial, final = 8.21031 2.89967e-07 Final line search alpha, max atom move = 1 2.89967e-07 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2644 | 1.2644 | 1.2644 | 0.0 | 74.65 Neigh | 0.21189 | 0.21189 | 0.21189 | 0.0 | 12.51 Comm | 0.064561 | 0.064561 | 0.064561 | 0.0 | 3.81 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.06 Other | | 0.1517 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 215 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612613 -826.1941 -826.1941 2379.0993 -425.4107 390.63277 7172.076 -826.1941 0 612700 -826.24777 -826.24777 30.707153 -91.014852 180.59988 2.5364288 -826.24777 0 612800 -826.24835 -826.24835 11.04867 -7.665317 31.002425 9.8089015 -826.24835 0 612900 -826.24836 -826.24836 -0.8726046 -0.36857219 -1.1110974 -1.1381442 -826.24836 0 613000 -826.24836 -826.24836 -1.8214389 -1.4185768 -1.7974946 -2.2482451 -826.24836 0 613100 -826.24836 -826.24836 -0.12265066 0.053549707 0.067475908 -0.4889776 -826.24836 0 613200 -826.24837 -826.24837 0.032211623 0.40273119 0.059326368 -0.36542269 -826.24837 0 613300 -826.24837 -826.24837 0.032764709 -0.10491154 0.19593353 0.0072721332 -826.24837 0 613400 -826.24837 -826.24837 -0.017658779 0.062734976 -0.079369679 -0.036341632 -826.24837 0 613500 -826.24837 -826.24837 -0.014650345 0.027195229 -0.060715712 -0.010430552 -826.24837 0 613600 -826.24837 -826.24837 -0.0048180647 0.004694353 -0.016292031 -0.0028565162 -826.24837 0 613700 -826.24837 -826.24837 -0.012365794 -0.0046831898 -0.0073713233 -0.02504287 -826.24837 0 613800 -826.24837 -826.24837 -5.6168198e-06 -4.1108136e-05 7.6981861e-06 1.655949e-05 -826.24837 0 613900 -826.24837 -826.24837 -2.0985649e-06 -3.5782266e-06 -2.9275327e-06 2.1006448e-07 -826.24837 0 613984 -826.24837 -826.24837 2.103336e-07 4.0024086e-07 4.8011827e-08 1.8274811e-07 -826.24837 0 Loop time of 2.24049 on 1 procs for 1371 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 = -826.194095414 -826.24836505 -826.24836505 Force two-norm initial, final = 8.78599 5.22518e-10 Force max component initial, final = 8.42665 4.70529e-10 Final line search alpha, max atom move = 1 4.70529e-10 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7425 | 1.7425 | 1.7425 | 0.0 | 77.77 Neigh | 0.20323 | 0.20323 | 0.20323 | 0.0 | 9.07 Comm | 0.082765 | 0.082765 | 0.082765 | 0.0 | 3.69 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.06 Other | | 0.2103 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59574 Ave neighs/atom = 513.569 Neighbor list builds = 199 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613984 -826.02902 -826.02902 953.85008 214.57286 -245.78261 2892.76 -826.02902 0 614000 -826.03713 -826.03713 333.93854 691.20737 -465.48342 776.09167 -826.03713 0 614100 -826.03837 -826.03837 -49.917924 -32.706507 -56.256681 -60.790584 -826.03837 0 614200 -826.03837 -826.03837 0.32468262 -0.10423882 0.13050512 0.94778157 -826.03837 0 614300 -826.03837 -826.03837 0.27069374 0.21017081 0.3104122 0.29149822 -826.03837 0 614382 -826.03837 -826.03837 -0.00081474094 -0.0071170514 -0.0077092384 0.012382067 -826.03837 0 Loop time of 0.70404 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.029019014 -826.038373824 -826.038373824 Force two-norm initial, final = 3.55215 2.11416e-05 Force max component initial, final = 3.40038 1.45546e-05 Final line search alpha, max atom move = 1 1.45546e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49755 | 0.49755 | 0.49755 | 0.0 | 70.67 Neigh | 0.11705 | 0.11705 | 0.11705 | 0.0 | 16.63 Comm | 0.027912 | 0.027912 | 0.027912 | 0.0 | 3.96 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.06 Other | | 0.06103 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 109 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 : 614382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614382 -825.51536 -825.51536 2286.8672 -461.09844 300.05972 7021.6404 -825.51536 0 614400 -825.55987 -825.55987 -52.825346 -232.87855 145.8732 -71.470694 -825.55987 0 614500 -825.56573 -825.56573 3.7512211 -96.106907 106.52327 0.8372951 -825.56573 0 614600 -825.56584 -825.56584 -1.389274 -2.3081738 -1.2194975 -0.64015083 -825.56584 0 614700 -825.56584 -825.56584 2.3331935 -0.10019739 6.8347317 0.26504634 -825.56584 0 614800 -825.56585 -825.56585 0.024623308 0.42376026 0.20704352 -0.55693386 -825.56585 0 614826 -825.56585 -825.56585 0.088712701 0.092938607 0.10261102 0.070588474 -825.56585 0 Loop time of 0.945066 on 1 procs for 444 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 = -825.515359558 -825.565845585 -825.565845585 Force two-norm initial, final = 8.59016 0.000197596 Force max component initial, final = 8.25547 0.000120693 Final line search alpha, max atom move = 1 0.000120693 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61482 | 0.61482 | 0.61482 | 0.0 | 65.06 Neigh | 0.21015 | 0.21015 | 0.21015 | 0.0 | 22.24 Comm | 0.038735 | 0.038735 | 0.038735 | 0.0 | 4.10 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.06 Other | | 0.0807 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 174 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 : 614826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614826 -825.11329 -825.11329 1989.1208 -480.60764 268.54744 6179.4227 -825.11329 0 614900 -825.1524 -825.1524 -22.081463 -3.6012481 -44.54607 -18.09707 -825.1524 0 615000 -825.15293 -825.15293 -6.2860646 11.767313 -7.8712026 -22.754304 -825.15293 0 615100 -825.15294 -825.15294 -13.115574 -22.698199 -6.0118522 -10.636672 -825.15294 0 615200 -825.15294 -825.15294 -0.34842094 0.73005061 -1.6525773 -0.12273612 -825.15294 0 615300 -825.15294 -825.15294 0.073019378 -0.17241235 0.16197152 0.22949896 -825.15294 0 615400 -825.15294 -825.15294 0.017231478 0.0076349913 0.059070925 -0.015011481 -825.15294 0 615500 -825.15294 -825.15294 0.0023679763 0.0019233677 0.0070714868 -0.0018909254 -825.15294 0 615600 -825.15294 -825.15294 1.4774172e-08 -8.588488e-08 4.362995e-08 8.6577445e-08 -825.15294 0 615700 -825.15294 -825.15294 -1.3646916e-07 -1.1623668e-07 -2.143829e-07 -7.8787905e-08 -825.15294 0 615781 -825.15294 -825.15294 -5.398803e-08 -2.3590089e-08 -6.0685558e-08 -7.7688444e-08 -825.15294 0 Loop time of 1.69957 on 1 procs for 955 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 = -825.113286092 -825.152941164 -825.152941164 Force two-norm initial, final = 7.56688 1.19733e-10 Force max component initial, final = 7.26875 9.13816e-11 Final line search alpha, max atom move = 1 9.13816e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.255 | 1.255 | 1.255 | 0.0 | 73.84 Neigh | 0.22035 | 0.22035 | 0.22035 | 0.0 | 12.97 Comm | 0.06573 | 0.06573 | 0.06573 | 0.0 | 3.87 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.06 Other | | 0.1572 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615781 -824.77629 -824.77629 1674.1298 -465.20097 250.73897 5236.8514 -824.77629 0 615800 -824.80157 -824.80157 175.40089 100.20901 262.69774 163.29591 -824.80157 0 615900 -824.80489 -824.80489 73.410368 106.23874 35.518819 78.473546 -824.80489 0 616000 -824.80496 -824.80496 -4.9760556 -7.3246025 -0.27728926 -7.3262751 -824.80496 0 616100 -824.80497 -824.80497 0.97416538 -0.78415722 1.7229867 1.9836666 -824.80497 0 616200 -824.80497 -824.80497 1.8336677 1.7102229 4.9039832 -1.1132029 -824.80497 0 616292 -824.80497 -824.80497 -0.073955847 0.032826166 -0.22934584 -0.025347868 -824.80497 0 Loop time of 0.885367 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 = -824.776286412 -824.804965616 -824.804965616 Force two-norm initial, final = 6.41867 0.000285802 Force max component initial, final = 6.16267 0.000269981 Final line search alpha, max atom move = 1 0.000269981 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61983 | 0.61983 | 0.61983 | 0.0 | 70.01 Neigh | 0.15566 | 0.15566 | 0.15566 | 0.0 | 17.58 Comm | 0.035109 | 0.035109 | 0.035109 | 0.0 | 3.97 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.06 Other | | 0.07414 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616292 -824.5037 -824.5037 1362.5495 -392.01237 195.93632 4283.7245 -824.5037 0 616300 -824.51644 -824.51644 -611.33502 -645.01554 -1464.1502 275.16069 -824.51644 0 616400 -824.52276 -824.52276 -4.6870717 12.138575 -23.980133 -2.2196569 -824.52276 0 616500 -824.52299 -824.52299 1.2467986 1.3938785 1.3019557 1.0445617 -824.52299 0 616600 -824.52299 -824.52299 -0.26350135 -1.3873501 0.79526514 -0.19841908 -824.52299 0 616700 -824.52299 -824.52299 0.39204876 -0.060698151 1.1605462 0.076298176 -824.52299 0 616800 -824.52299 -824.52299 0.0015000416 -0.0051868044 -0.00068468419 0.010371613 -824.52299 0 616818 -824.52299 -824.52299 -0.0016634096 0.0012522127 -0.0030793128 -0.0031631286 -824.52299 0 Loop time of 0.952816 on 1 procs for 526 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 = -824.503704825 -824.522988597 -824.522988597 Force two-norm initial, final = 5.24824 6.77021e-06 Force max component initial, final = 5.04292 3.72371e-06 Final line search alpha, max atom move = 1 3.72371e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67646 | 0.67646 | 0.67646 | 0.0 | 71.00 Neigh | 0.15708 | 0.15708 | 0.15708 | 0.0 | 16.49 Comm | 0.037277 | 0.037277 | 0.037277 | 0.0 | 3.91 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.06 Other | | 0.08134 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 148 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 : 616818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616818 -824.29443 -824.29443 1048.7585 -304.55881 152.64664 3298.1876 -824.29443 0 616900 -824.30575 -824.30575 -25.220538 -179.34724 28.603559 75.082062 -824.30575 0 617000 -824.30593 -824.30593 -22.417622 13.875639 -31.228744 -49.899762 -824.30593 0 617100 -824.30598 -824.30598 2.4622806 -1.279844 13.474165 -4.8074788 -824.30598 0 617200 -824.30598 -824.30598 -0.022104513 -0.31964031 0.12111681 0.13220996 -824.30598 0 617300 -824.30598 -824.30598 0.072045767 0.052907047 0.088481271 0.074748983 -824.30598 0 617400 -824.30598 -824.30598 -0.0058737987 -0.0073938455 -0.0026263168 -0.0076012339 -824.30598 0 617500 -824.30598 -824.30598 0.0053615942 0.0058505524 0.013219642 -0.0029854117 -824.30598 0 617600 -824.30598 -824.30598 2.6503051e-07 -1.6306391e-06 2.3596534e-06 6.6077189e-08 -824.30598 0 617700 -824.30598 -824.30598 -3.9849904e-09 8.0685757e-09 -3.7471101e-08 1.7447554e-08 -824.30598 0 617782 -824.30598 -824.30598 -7.5052765e-08 -7.1313757e-08 -9.3049277e-08 -6.079526e-08 -824.30598 0 Loop time of 1.62558 on 1 procs for 964 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 = -824.29443077 -824.305984678 -824.305984678 Force two-norm initial, final = 4.04034 1.61944e-10 Force max component initial, final = 3.88393 1.09599e-10 Final line search alpha, max atom move = 1 1.09599e-10 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2289 | 1.2289 | 1.2289 | 0.0 | 75.60 Neigh | 0.18467 | 0.18467 | 0.18467 | 0.0 | 11.36 Comm | 0.06158 | 0.06158 | 0.06158 | 0.0 | 3.79 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.06 Other | | 0.1493 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 182 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617782 -824.14678 -824.14678 709.63204 -281.39733 95.558235 2314.7352 -824.14678 0 617800 -824.15187 -824.15187 -82.812422 -204.20589 36.557351 -80.788724 -824.15187 0 617900 -824.15249 -824.15249 90.633773 166.22439 176.73664 -71.059704 -824.15249 0 618000 -824.15257 -824.15257 -0.024169743 7.1502675 -0.70457423 -6.5182025 -824.15257 0 618100 -824.15257 -824.15257 -2.2325902 -3.068124 -4.1330667 0.50342025 -824.15257 0 618200 -824.15257 -824.15257 -0.011279849 -0.002598192 -0.040852688 0.0096113344 -824.15257 0 618234 -824.15257 -824.15257 0.060978997 0.10150552 -0.03155843 0.1129899 -824.15257 0 Loop time of 0.764279 on 1 procs for 452 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 = -824.146780386 -824.152571391 -824.152571391 Force two-norm initial, final = 2.84324 0.000184037 Force max component initial, final = 2.72649 0.000133089 Final line search alpha, max atom move = 1 0.000133089 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56526 | 0.56526 | 0.56526 | 0.0 | 73.96 Neigh | 0.10026 | 0.10026 | 0.10026 | 0.0 | 13.12 Comm | 0.029741 | 0.029741 | 0.029741 | 0.0 | 3.89 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.06 Other | | 0.06846 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 618234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618234 -824.05903 -824.05903 461.32471 -101.35141 74.896752 1410.4288 -824.05903 0 618300 -824.06107 -824.06107 23.063275 -5.9531855 34.428473 40.714538 -824.06107 0 618400 -824.06114 -824.06114 -5.4202995 1.0908592 -8.0538017 -9.2979561 -824.06114 0 618500 -824.06114 -824.06114 1.2282601 0.087357191 3.5757289 0.021694335 -824.06114 0 618600 -824.06114 -824.06114 -0.043299089 -1.68357 0.73736368 0.81630908 -824.06114 0 618700 -824.06114 -824.06114 0.018747117 0.017346503 0.010558579 0.028336271 -824.06114 0 618800 -824.06114 -824.06114 -0.0063259886 -0.0054154071 -0.010295571 -0.0032669874 -824.06114 0 618900 -824.06114 -824.06114 0.001604509 0.00082088014 -0.0014620651 0.005454712 -824.06114 0 619000 -824.06114 -824.06114 -7.0544093e-08 -1.2094352e-06 2.090296e-06 -1.0924931e-06 -824.06114 0 619022 -824.06114 -824.06114 -2.0367295e-07 -2.3015087e-07 -2.0155694e-07 -1.7931104e-07 -824.06114 0 Loop time of 1.36079 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 = -824.059027688 -824.061144458 -824.061144458 Force two-norm initial, final = 1.723 4.1864e-10 Force max component initial, final = 1.66161 2.7117e-10 Final line search alpha, max atom move = 1 2.7117e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0429 | 1.0429 | 1.0429 | 0.0 | 76.64 Neigh | 0.13673 | 0.13673 | 0.13673 | 0.0 | 10.05 Comm | 0.052887 | 0.052887 | 0.052887 | 0.0 | 3.89 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.06 Other | | 0.1272 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619022 -824.03068 -824.03068 131.02406 -52.799965 16.165779 429.70635 -824.03068 0 619100 -824.03089 -824.03089 15.57945 14.590218 6.7769507 25.371182 -824.03089 0 619200 -824.0309 -824.0309 0.71625198 -1.1096666 1.2625209 1.9959016 -824.0309 0 619300 -824.0309 -824.0309 -0.0063064891 -0.11847881 -0.38024133 0.47980067 -824.0309 0 619400 -824.0309 -824.0309 -0.0020142902 0.027843764 -0.033146318 -0.00074031666 -824.0309 0 619500 -824.0309 -824.0309 0.00014297268 -4.9083932e-05 0.0011097492 -0.00063174718 -824.0309 0 619600 -824.0309 -824.0309 0.00016711214 8.825631e-05 0.00025246022 0.0001606199 -824.0309 0 619700 -824.0309 -824.0309 4.0396423e-08 7.3844751e-07 -9.5098848e-07 3.3373024e-07 -824.0309 0 619800 -824.0309 -824.0309 1.9676993e-07 1.7371325e-07 2.6511943e-07 1.5147712e-07 -824.0309 0 619892 -824.0309 -824.0309 7.5248146e-08 8.9342918e-08 5.8736094e-08 7.7665427e-08 -824.0309 0 Loop time of 1.29148 on 1 procs for 870 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 = -824.030676742 -824.030898492 -824.030898492 Force two-norm initial, final = 0.529532 1.63109e-10 Force max component initial, final = 0.506289 1.05269e-10 Final line search alpha, max atom move = 1 1.05269e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 81.31 Neigh | 0.068121 | 0.068121 | 0.068121 | 0.0 | 5.27 Comm | 0.04719 | 0.04719 | 0.04719 | 0.0 | 3.65 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.07 Other | | 0.125 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619892 -824.0612 -824.0612 -133.69006 55.526016 -20.249886 -436.34631 -824.0612 0 619900 -824.06135 -824.06135 -14.972819 -21.348084 7.2314409 -30.801814 -824.06135 0 620000 -824.06142 -824.06142 0.40062415 0.85801392 1.343146 -0.99928743 -824.06142 0 620100 -824.06142 -824.06142 0.25782595 -0.099469398 0.70000345 0.17294381 -824.06142 0 620200 -824.06142 -824.06142 0.09774682 0.28477702 -0.023594358 0.032057798 -824.06142 0 620300 -824.06142 -824.06142 0.041431787 -0.039011691 0.035431376 0.12787568 -824.06142 0 620400 -824.06142 -824.06142 0.0063627294 0.00030051889 0.011801698 0.0069859715 -824.06142 0 620500 -824.06142 -824.06142 0.00088769051 0.00085482155 0.001332718 0.000475532 -824.06142 0 620600 -824.06142 -824.06142 1.9933146e-07 9.9950325e-06 -3.8572855e-06 -5.5397526e-06 -824.06142 0 620700 -824.06142 -824.06142 -1.4854316e-08 -1.2094696e-08 -7.7885398e-09 -2.4679711e-08 -824.06142 0 620744 -824.06142 -824.06142 -4.479025e-08 -5.9206043e-08 -3.3623534e-08 -4.1541174e-08 -824.06142 0 Loop time of 1.37363 on 1 procs for 852 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 = -824.061203173 -824.061421444 -824.061421444 Force two-norm initial, final = 0.536577 9.47351e-11 Force max component initial, final = 0.514129 6.97574e-11 Final line search alpha, max atom move = 1 6.97574e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1054 | 1.1054 | 1.1054 | 0.0 | 80.47 Neigh | 0.075318 | 0.075318 | 0.075318 | 0.0 | 5.48 Comm | 0.049188 | 0.049188 | 0.049188 | 0.0 | 3.58 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.06 Other | | 0.1426 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620744 -824.15095 -824.15095 -403.0898 146.25641 -47.04808 -1308.4777 -824.15095 0 620800 -824.15286 -824.15286 101.11215 116.68142 49.814897 136.84014 -824.15286 0 620900 -824.15293 -824.15293 -16.866152 -22.28181 -27.250518 -1.0661272 -824.15293 0 621000 -824.15294 -824.15294 -3.2651919 3.8863356 -8.1323683 -5.549543 -824.15294 0 621100 -824.15294 -824.15294 0.10844919 0.68663234 -0.077891322 -0.28339346 -824.15294 0 621200 -824.15294 -824.15294 -0.003120593 -0.00088026429 -0.0021195276 -0.0063619872 -824.15294 0 621300 -824.15294 -824.15294 -0.00024345076 -0.00025856654 -0.00027266581 -0.00019911994 -824.15294 0 621400 -824.15294 -824.15294 -6.6546479e-06 -1.7076002e-05 -4.77462e-06 1.8866778e-06 -824.15294 0 621479 -824.15294 -824.15294 -4.5762935e-06 -2.7424857e-06 -1.9596136e-06 -9.0267811e-06 -824.15294 0 Loop time of 1.22115 on 1 procs for 735 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 = -824.150954281 -824.15293872 -824.15293872 Force two-norm initial, final = 1.60504 1.13786e-08 Force max component initial, final = 1.54167 1.06355e-08 Final line search alpha, max atom move = 1 1.06355e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9153 | 0.9153 | 0.9153 | 0.0 | 74.95 Neigh | 0.14856 | 0.14856 | 0.14856 | 0.0 | 12.17 Comm | 0.046769 | 0.046769 | 0.046769 | 0.0 | 3.83 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.1096 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59400 ave 59400 max 59400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59400 Ave neighs/atom = 512.069 Neighbor list builds = 150 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621479 -824.30072 -824.30072 -672.75695 237.39616 -90.825237 -2164.8418 -824.30072 0 621500 -824.30551 -824.30551 -116.54753 169.39668 -63.693968 -455.3453 -824.30551 0 621600 -824.30623 -824.30623 41.046386 5.6020673 58.705995 58.831098 -824.30623 0 621700 -824.30624 -824.30624 -13.296169 -3.1466837 -24.462649 -12.279173 -824.30624 0 621800 -824.30624 -824.30624 0.56335803 -0.31941392 1.6260371 0.38345093 -824.30624 0 621900 -824.30624 -824.30624 0.06736391 0.12023723 0.20666137 -0.12480687 -824.30624 0 622000 -824.30624 -824.30624 -0.031919992 0.063935067 0.050411826 -0.21010687 -824.30624 0 622100 -824.30624 -824.30624 0.018362756 -0.22342001 0.06617852 0.21232975 -824.30624 0 622200 -824.30624 -824.30624 -0.039492741 0.48857109 -0.078926837 -0.52812247 -824.30624 0 622300 -824.30624 -824.30624 -0.025328651 -0.16673139 0.064797407 0.025948029 -824.30624 0 622400 -824.30624 -824.30624 0.00088888864 0.0020645155 0.0032799898 -0.0026778394 -824.30624 0 622500 -824.30624 -824.30624 -2.1650407e-05 5.3045768e-05 -8.7234544e-05 -3.0762443e-05 -824.30624 0 622600 -824.30624 -824.30624 8.3884217e-07 4.5447945e-07 1.4987062e-06 5.6334083e-07 -824.30624 0 622669 -824.30624 -824.30624 -1.9279191e-08 -1.1926206e-08 -5.1033383e-08 5.1220154e-09 -824.30624 0 Loop time of 1.96214 on 1 procs for 1190 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 = -824.300724626 -824.306240026 -824.306240026 Force two-norm initial, final = 2.65502 7.6425e-11 Force max component initial, final = 2.55039 6.01128e-11 Final line search alpha, max atom move = 1 6.01128e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5753 | 1.5753 | 1.5753 | 0.0 | 80.29 Neigh | 0.12763 | 0.12763 | 0.12763 | 0.0 | 6.50 Comm | 0.069321 | 0.069321 | 0.069321 | 0.0 | 3.53 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.02 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.06 Other | | 0.1884 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59408 ave 59408 max 59408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59408 Ave neighs/atom = 512.138 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622669 -824.51203 -824.51203 -955.18761 267.3728 -136.8674 -2996.0682 -824.51203 0 622700 -824.52181 -824.52181 88.795602 241.39543 -33.414732 58.406105 -824.52181 0 622800 -824.52273 -824.52273 -39.629712 -7.7455262 -58.476296 -52.667315 -824.52273 0 622900 -824.52282 -824.52282 0.89038433 0.55559325 1.2787064 0.83685338 -824.52282 0 623000 -824.52282 -824.52282 -0.15520329 -1.1051562 0.56798617 0.071560201 -824.52282 0 623100 -824.52282 -824.52282 0.056987219 -0.066675552 0.061036104 0.17660111 -824.52282 0 623200 -824.52282 -824.52282 -0.073043482 -0.06515035 -0.043668062 -0.11031203 -824.52282 0 623300 -824.52282 -824.52282 -0.089407101 -0.078046417 -0.14296308 -0.047211807 -824.52282 0 623400 -824.52282 -824.52282 0.017433035 0.016545514 0.058471035 -0.022717443 -824.52282 0 623500 -824.52282 -824.52282 0.0015590767 0.0021300703 0.0013717854 0.0011753746 -824.52282 0 623600 -824.52282 -824.52282 3.983961e-07 2.7980531e-06 1.4393424e-06 -3.0422072e-06 -824.52282 0 623668 -824.52282 -824.52282 1.5720788e-06 1.45022e-06 2.2256981e-06 1.0403184e-06 -824.52282 0 Loop time of 1.62884 on 1 procs for 999 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 = -824.512029907 -824.522816379 -824.522816379 Force two-norm initial, final = 3.66859 3.37448e-09 Force max component initial, final = 3.52905 2.62105e-09 Final line search alpha, max atom move = 1 2.62105e-09 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2481 | 1.2481 | 1.2481 | 0.0 | 76.62 Neigh | 0.16882 | 0.16882 | 0.16882 | 0.0 | 10.36 Comm | 0.061295 | 0.061295 | 0.061295 | 0.0 | 3.76 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.06 Other | | 0.1494 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 164 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623668 -824.78657 -824.78657 -1209.8047 335.72146 -170.7878 -3794.3477 -824.78657 0 623700 -824.80261 -824.80261 -37.029922 278.48047 -192.17004 -197.4002 -824.80261 0 623800 -824.80422 -824.80422 51.827089 19.436976 -37.096291 173.14058 -824.80422 0 623900 -824.80425 -824.80425 -0.69672667 -8.201637 9.5571636 -3.4457066 -824.80425 0 624000 -824.80425 -824.80425 0.06224348 -0.24709894 -0.82280396 1.2566333 -824.80425 0 624100 -824.80425 -824.80425 0.43498365 -0.00057233754 0.34015926 0.96536401 -824.80425 0 624200 -824.80425 -824.80425 0.019455718 -0.075290732 -0.1330929 0.26675079 -824.80425 0 624300 -824.80425 -824.80425 -0.024337522 -0.035787924 0.012419912 -0.049644554 -824.80425 0 624400 -824.80425 -824.80425 0.0012232273 0.0041191473 0.0010442462 -0.0014937117 -824.80425 0 624500 -824.80425 -824.80425 -0.00026603823 -0.00033340311 -0.00014157835 -0.00032313325 -824.80425 0 624600 -824.80425 -824.80425 1.9687435e-05 2.3440236e-05 2.2672739e-05 1.2949332e-05 -824.80425 0 624700 -824.80425 -824.80425 1.1651055e-06 1.2108691e-06 1.3593471e-06 9.2510031e-07 -824.80425 0 624795 -824.80425 -824.80425 -1.1611275e-07 -3.0470803e-08 -1.0680775e-07 -2.1105969e-07 -824.80425 0 Loop time of 1.77656 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.78657243 -824.804249574 -824.804249574 Force two-norm initial, final = 4.64641 2.85383e-10 Force max component initial, final = 4.46824 2.48545e-10 Final line search alpha, max atom move = 1 2.48545e-10 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3819 | 1.3819 | 1.3819 | 0.0 | 77.79 Neigh | 0.16287 | 0.16287 | 0.16287 | 0.0 | 9.17 Comm | 0.066321 | 0.066321 | 0.066321 | 0.0 | 3.73 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.06 Other | | 0.1641 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624795 -825.12547 -825.12547 -1484.2117 361.61081 -237.3359 -4576.9101 -825.12547 0 624800 -825.14255 -825.14255 -1714.1837 -1000.0589 -1498.0598 -2644.4323 -825.14255 0 624900 -825.15132 -825.15132 85.05132 146.25261 27.26605 81.635297 -825.15132 0 625000 -825.15159 -825.15159 6.8378858 -11.11254 11.736205 19.889992 -825.15159 0 625100 -825.1516 -825.1516 -7.6842249 -3.8699338 -9.9106769 -9.2720641 -825.1516 0 625200 -825.1516 -825.1516 -0.041329384 -0.14295988 0.1744779 -0.15550618 -825.1516 0 625296 -825.1516 -825.1516 -0.0064234793 0.0011146152 -0.014289065 -0.006095988 -825.1516 0 Loop time of 1.01081 on 1 procs for 501 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 = -825.125469257 -825.151597999 -825.151597999 Force two-norm initial, final = 5.60169 1.87123e-05 Force max component initial, final = 5.38811 1.6816e-05 Final line search alpha, max atom move = 1 1.6816e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68367 | 0.68367 | 0.68367 | 0.0 | 67.64 Neigh | 0.18934 | 0.18934 | 0.18934 | 0.0 | 18.73 Comm | 0.052839 | 0.052839 | 0.052839 | 0.0 | 5.23 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.06 Other | | 0.08423 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625296 -825.52855 -825.52855 -1708.5103 371.29953 -250.79419 -5246.0361 -825.52855 0 625300 -825.54806 -825.54806 1307.1994 2456.5433 4266.7156 -2801.6606 -825.54806 0 625400 -825.56339 -825.56339 6.2387246 -1.0722828 -8.4551382 28.243595 -825.56339 0 625500 -825.564 -825.564 1.4549725 -11.117365 10.791836 4.6904465 -825.564 0 625600 -825.56401 -825.56401 0.035570551 -0.024544563 0.55029227 -0.41903606 -825.56401 0 625700 -825.56401 -825.56401 1.1043626 0.46504201 2.3334882 0.51455748 -825.56401 0 625800 -825.56401 -825.56401 -0.017488364 -0.026386281 -0.036597979 0.010519169 -825.56401 0 625900 -825.56401 -825.56401 -0.0089845484 -0.015480246 0.0020911505 -0.01356455 -825.56401 0 626000 -825.56401 -825.56401 -9.6287286e-05 0.003357821 -0.0026711282 -0.00097555463 -825.56401 0 626100 -825.56401 -825.56401 -2.4558715e-07 -9.627592e-07 1.5235935e-06 -1.2975957e-06 -825.56401 0 626128 -825.56401 -825.56401 9.919562e-08 1.5298929e-07 2.9001943e-07 -1.4542186e-07 -825.56401 0 Loop time of 1.56396 on 1 procs for 832 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 = -825.528553111 -825.564009987 -825.564009987 Force two-norm initial, final = 6.41909 4.22851e-10 Force max component initial, final = 6.17348 3.41161e-10 Final line search alpha, max atom move = 1 3.41161e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 73.00 Neigh | 0.21471 | 0.21471 | 0.21471 | 0.0 | 13.73 Comm | 0.060503 | 0.060503 | 0.060503 | 0.0 | 3.87 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.06 Other | | 0.146 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 204 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626128 -825.99087 -825.99087 -1905.3142 365.21098 -243.20225 -5837.9513 -825.99087 0 626200 -826.03436 -826.03436 -156.15479 -162.74926 -728.38416 422.66904 -826.03436 0 626300 -826.03521 -826.03521 0.61876835 1.7700768 2.1977578 -2.1115296 -826.03521 0 626400 -826.03524 -826.03524 -0.05575643 -0.39689271 0.028400181 0.20122324 -826.03524 0 626500 -826.03524 -826.03524 -2.723944 0.73596803 -3.7095968 -5.1982031 -826.03524 0 626600 -826.03524 -826.03524 0.080789224 0.080913028 0.062825438 0.098629207 -826.03524 0 626700 -826.03524 -826.03524 0.049625292 0.094013082 0.020799212 0.034063582 -826.03524 0 626800 -826.03524 -826.03524 0.013537243 0.0043611266 0.0080807767 0.028169826 -826.03524 0 626900 -826.03524 -826.03524 0.0029265443 0.003819989 0.0029426899 0.0020169539 -826.03524 0 627000 -826.03524 -826.03524 -3.2354844e-08 -2.2680635e-07 5.7360403e-08 7.2381413e-08 -826.03524 0 627072 -826.03524 -826.03524 1.7560404e-08 -6.7129957e-08 6.2715446e-08 5.7095722e-08 -826.03524 0 Loop time of 1.66937 on 1 procs for 944 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 = -825.990873795 -826.035241641 -826.035241641 Force two-norm initial, final = 7.13811 2.13912e-10 Force max component initial, final = 6.86706 7.89191e-11 Final line search alpha, max atom move = 1 7.89191e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 74.13 Neigh | 0.21442 | 0.21442 | 0.21442 | 0.0 | 12.84 Comm | 0.063258 | 0.063258 | 0.063258 | 0.0 | 3.79 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.06 Other | | 0.1529 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627072 -826.49946 -826.49946 -2022.8724 311.26832 -240.53373 -6139.3517 -826.49946 0 627100 -826.54524 -826.54524 93.495378 32.533956 279.44919 -31.49701 -826.54524 0 627200 -826.55009 -826.55009 -13.322184 -129.32776 -60.807714 150.16892 -826.55009 0 627300 -826.55017 -826.55017 -3.0821694 -3.9597507 -2.1389593 -3.1477982 -826.55017 0 627400 -826.55018 -826.55018 -0.05439537 -6.0975149 9.3439473 -3.4096185 -826.55018 0 627500 -826.55018 -826.55018 -0.28930951 -0.37295843 -0.11960566 -0.37536445 -826.55018 0 627600 -826.55018 -826.55018 0.0001164321 0.0020484393 -0.00027711787 -0.0014220251 -826.55018 0 627700 -826.55018 -826.55018 1.1662195e-05 7.1090803e-06 2.1296868e-05 6.5806369e-06 -826.55018 0 627800 -826.55018 -826.55018 2.3437839e-06 2.458629e-06 3.1228764e-06 1.4498463e-06 -826.55018 0 627858 -826.55018 -826.55018 -9.138874e-09 2.0998537e-09 -4.1820224e-10 -2.9098274e-08 -826.55018 0 Loop time of 1.45406 on 1 procs for 786 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 = -826.499457743 -826.550184362 -826.550184362 Force two-norm initial, final = 7.50908 1.01958e-10 Force max component initial, final = 7.21815 3.42131e-11 Final line search alpha, max atom move = 1 3.42131e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0286 | 1.0286 | 1.0286 | 0.0 | 70.74 Neigh | 0.24185 | 0.24185 | 0.24185 | 0.0 | 16.63 Comm | 0.05721 | 0.05721 | 0.05721 | 0.0 | 3.93 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.06 Other | | 0.1253 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 213 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627858 -827.02648 -827.02648 -2085.8037 163.065 -222.90557 -6197.5706 -827.02648 0 627900 -827.07492 -827.07492 -18.657535 -330.86754 -182.2507 457.14563 -827.07492 0 628000 -827.07843 -827.07843 -106.60377 -274.36806 -38.455716 -6.9875446 -827.07843 0 628100 -827.07855 -827.07855 0.01892201 -17.152577 6.9907398 10.218603 -827.07855 0 628200 -827.07856 -827.07856 6.7819652 6.5345323 4.9907343 8.8206289 -827.07856 0 628300 -827.07856 -827.07856 0.69003803 0.62083358 0.80636699 0.64291351 -827.07856 0 628400 -827.07856 -827.07856 0.0025367546 0.032367171 0.079274563 -0.10403147 -827.07856 0 628500 -827.07856 -827.07856 -0.00056225893 0.0012202156 -0.0052264059 0.0023194135 -827.07856 0 628600 -827.07856 -827.07856 1.3640714e-06 -3.270224e-06 5.7315906e-05 -4.9953468e-05 -827.07856 0 628700 -827.07856 -827.07856 1.6871015e-07 3.6835178e-07 -1.1225238e-07 2.5003106e-07 -827.07856 0 628800 -827.07856 -827.07856 2.391543e-08 7.0109043e-08 2.9699985e-08 -2.8062738e-08 -827.07856 0 628827 -827.07856 -827.07856 2.4405266e-08 1.11264e-08 -3.8365208e-08 1.004546e-07 -827.07856 0 Loop time of 1.58661 on 1 procs for 969 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 = -827.026478714 -827.078560203 -827.078560203 Force two-norm initial, final = 7.57292 1.38544e-10 Force max component initial, final = 7.28303 1.18056e-10 Final line search alpha, max atom move = 1 1.18056e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1737 | 1.1737 | 1.1737 | 0.0 | 73.97 Neigh | 0.21238 | 0.21238 | 0.21238 | 0.0 | 13.39 Comm | 0.061976 | 0.061976 | 0.061976 | 0.0 | 3.91 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.06 Other | | 0.1374 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 206 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628827 -827.52632 -827.52632 -1894.8201 31.910389 -85.792648 -5630.578 -827.52632 0 628900 -827.56936 -827.56936 -282.42189 -681.67345 -144.4918 -21.100442 -827.56936 0 629000 -827.57017 -827.57017 -7.6608253 -7.5326627 -8.1913205 -7.2584927 -827.57017 0 629100 -827.57032 -827.57032 1.4746507 -5.5383048 7.9244167 2.0378402 -827.57032 0 629200 -827.57032 -827.57032 1.0667382 -3.4956264 0.27872199 6.4171189 -827.57032 0 629300 -827.57032 -827.57032 -0.39089784 -0.15913035 -0.81670927 -0.1968539 -827.57032 0 629400 -827.57032 -827.57032 0.010298643 0.026931525 -0.032449614 0.036414018 -827.57032 0 629500 -827.57032 -827.57032 4.8885431e-06 5.9166415e-06 -2.9683572e-05 3.843256e-05 -827.57032 0 629600 -827.57032 -827.57032 -3.0223194e-08 4.2926834e-08 5.6900101e-08 -1.9049652e-07 -827.57032 0 629668 -827.57032 -827.57032 1.590736e-08 1.6070584e-08 -2.3842395e-09 3.4035734e-08 -827.57032 0 Loop time of 1.64999 on 1 procs for 841 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 = -827.526317085 -827.57032394 -827.57032394 Force two-norm initial, final = 6.88271 5.30291e-11 Force max component initial, final = 6.61352 3.99806e-11 Final line search alpha, max atom move = 1 3.99806e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1954 | 1.1954 | 1.1954 | 0.0 | 72.45 Neigh | 0.23615 | 0.23615 | 0.23615 | 0.0 | 14.31 Comm | 0.062362 | 0.062362 | 0.062362 | 0.0 | 3.78 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.06 Other | | 0.1549 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629668 -827.92985 -827.92985 -1496.8629 -165.68057 75.882213 -4400.7903 -827.92985 0 629700 -827.9546 -827.9546 -99.291119 -251.51633 180.43926 -226.79628 -827.9546 0 629800 -827.95649 -827.95649 -45.076046 12.163781 -46.508635 -100.88329 -827.95649 0 629900 -827.95657 -827.95657 6.3137095 2.3286374 5.3917071 11.220784 -827.95657 0 630000 -827.95658 -827.95658 -2.1773255 0.091520271 -3.9534508 -2.6700459 -827.95658 0 630100 -827.95658 -827.95658 0.55447095 0.32714315 0.58585857 0.75041112 -827.95658 0 630164 -827.95658 -827.95658 -0.14398857 -0.43483535 -0.41714562 0.42001526 -827.95658 0 Loop time of 1.00894 on 1 procs for 496 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 = -827.929846464 -827.956576081 -827.956576081 Force two-norm initial, final = 5.38711 0.000865305 Force max component initial, final = 5.1668 0.000510317 Final line search alpha, max atom move = 1 0.000510317 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67803 | 0.67803 | 0.67803 | 0.0 | 67.20 Neigh | 0.20216 | 0.20216 | 0.20216 | 0.0 | 20.04 Comm | 0.042757 | 0.042757 | 0.042757 | 0.0 | 4.24 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.08532 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 192 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630164 -828.15774 -828.15774 -858.10451 -409.37776 264.92159 -2429.8574 -828.15774 0 630200 -828.16504 -828.16504 -41.676255 -256.28925 52.862328 78.398153 -828.16504 0 630300 -828.16558 -828.16558 -8.4614909 32.753359 14.950611 -73.088442 -828.16558 0 630400 -828.16562 -828.16562 4.936522 6.4245517 -0.98875568 9.3737699 -828.16562 0 630500 -828.16562 -828.16562 -0.55373081 -1.2059028 0.90828617 -1.3635759 -828.16562 0 630600 -828.16562 -828.16562 -1.3732167 -1.3078361 -2.1242548 -0.68755918 -828.16562 0 630700 -828.16562 -828.16562 -0.0066143488 -0.019867957 0.018447721 -0.018422811 -828.16562 0 630800 -828.16562 -828.16562 -7.6297529e-05 -0.0005353781 0.00037991597 -7.3430458e-05 -828.16562 0 630900 -828.16562 -828.16562 -7.8057695e-05 -5.1428559e-05 -0.00013221785 -5.0526673e-05 -828.16562 0 631000 -828.16562 -828.16562 -1.2903796e-07 1.3564959e-07 -1.034254e-07 -4.1933808e-07 -828.16562 0 631069 -828.16562 -828.16562 -2.263073e-08 -5.7296062e-08 -4.4794051e-09 -6.1167233e-09 -828.16562 0 Loop time of 1.65053 on 1 procs for 905 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 = -828.157742 -828.165618552 -828.165618552 Force two-norm initial, final = 3.02665 6.83618e-11 Force max component initial, final = 2.85189 6.72355e-11 Final line search alpha, max atom move = 1 6.72355e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2181 | 1.2181 | 1.2181 | 0.0 | 73.80 Neigh | 0.2151 | 0.2151 | 0.2151 | 0.0 | 13.03 Comm | 0.063405 | 0.063405 | 0.063405 | 0.0 | 3.84 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.1527 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 192 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631069 -828.15937 -828.15937 -1.3192154 -611.98316 516.5747 91.450811 -828.15937 0 631100 -828.15944 -828.15944 -4.3018159 -4.9862099 -6.4555077 -1.4637302 -828.15944 0 631200 -828.15944 -828.15944 -0.050758146 -0.19028077 0.065076307 -0.027069977 -828.15944 0 631300 -828.15944 -828.15944 -0.045634091 -0.089693766 -0.07971355 0.032505043 -828.15944 0 631400 -828.15944 -828.15944 0.14411937 0.16800576 -0.014473303 0.27882564 -828.15944 0 631500 -828.15944 -828.15944 -0.00070679663 0.0058818484 -0.013406379 0.0054041406 -828.15944 0 631600 -828.15944 -828.15944 -0.00017397592 -8.1468101e-05 -0.00023580383 -0.00020465582 -828.15944 0 631700 -828.15944 -828.15944 -9.7613987e-08 -1.4770885e-06 6.3484283e-07 5.4940371e-07 -828.15944 0 631800 -828.15944 -828.15944 1.2477287e-08 -4.9418e-08 1.1773601e-07 -3.0886154e-08 -828.15944 0 631855 -828.15944 -828.15944 3.3930928e-08 4.7215645e-08 4.8690687e-08 5.8864521e-09 -828.15944 0 Loop time of 1.25662 on 1 procs for 786 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 = -828.159372094 -828.159436695 -828.159436695 Force two-norm initial, final = 0.946514 1.01057e-10 Force max component initial, final = 0.718153 5.71336e-11 Final line search alpha, max atom move = 1 5.71336e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 83.95 Neigh | 0.026333 | 0.026333 | 0.026333 | 0.0 | 2.10 Comm | 0.044339 | 0.044339 | 0.044339 | 0.0 | 3.53 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.07 Other | | 0.13 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 631855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631855 -827.9487 -827.9487 837.16899 -801.38967 761.38979 2551.5069 -827.9487 0 631900 -827.95652 -827.95652 -273.27841 -427.80207 -408.88784 16.854676 -827.95652 0 632000 -827.95684 -827.95684 -1.5919745 -10.940875 3.9547836 2.2101674 -827.95684 0 632100 -827.95684 -827.95684 -0.55261901 0.092740536 -1.5582105 -0.19238709 -827.95684 0 632200 -827.95684 -827.95684 -0.47434968 -1.5655215 -0.27183782 0.41431023 -827.95684 0 632300 -827.95684 -827.95684 0.019061036 0.025367946 0.01051751 0.021297651 -827.95684 0 632400 -827.95684 -827.95684 0.00018628812 0.00010148948 0.00013873427 0.00031864061 -827.95684 0 632500 -827.95684 -827.95684 6.1887415e-06 6.2713576e-05 -5.2326112e-05 8.1787613e-06 -827.95684 0 632600 -827.95684 -827.95684 4.8032947e-08 -9.4109832e-08 -1.0358803e-07 3.4179671e-07 -827.95684 0 632700 -827.95684 -827.95684 -8.0943628e-09 1.3041824e-08 -3.5174735e-08 -2.1501771e-09 -827.95684 0 632799 -827.95684 -827.95684 8.3893622e-08 2.2242689e-08 2.2701172e-08 2.06737e-07 -827.95684 0 Loop time of 1.51372 on 1 procs for 944 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 = -827.948701276 -827.956841954 -827.956841954 Force two-norm initial, final = 3.38221 2.49111e-10 Force max component initial, final = 2.99416 2.4259e-10 Final line search alpha, max atom move = 1 2.4259e-10 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1979 | 1.1979 | 1.1979 | 0.0 | 79.14 Neigh | 0.11898 | 0.11898 | 0.11898 | 0.0 | 7.86 Comm | 0.055352 | 0.055352 | 0.055352 | 0.0 | 3.66 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.06 Other | | 0.1403 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 632799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632799 -827.59646 -827.59646 1505.1712 -830.60154 900.42208 4445.6932 -827.59646 0 632800 -827.5977 -827.5977 -1020.2609 -1410.2987 -907.62936 -742.85452 -827.5977 0 632900 -827.61928 -827.61928 -48.556915 -44.718133 -36.982207 -63.970405 -827.61928 0 633000 -827.6194 -827.6194 -46.32084 -24.554479 -77.541168 -36.866874 -827.6194 0 633100 -827.6194 -827.6194 -0.47008221 -0.40959417 -0.58789004 -0.41276242 -827.6194 0 633200 -827.6194 -827.6194 0.21717859 0.93467725 -0.055453383 -0.2276881 -827.6194 0 633300 -827.6194 -827.6194 0.014640586 0.075280271 -0.062735748 0.031377237 -827.6194 0 633384 -827.6194 -827.6194 0.03182171 0.013181261 0.00043328643 0.081850584 -827.6194 0 Loop time of 1.04139 on 1 procs for 585 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 = -827.596455372 -827.619402437 -827.619402437 Force two-norm initial, final = 5.62147 9.81465e-05 Force max component initial, final = 5.21778 9.60591e-05 Final line search alpha, max atom move = 1 9.60591e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7619 | 0.7619 | 0.7619 | 0.0 | 73.16 Neigh | 0.15326 | 0.15326 | 0.15326 | 0.0 | 14.72 Comm | 0.039345 | 0.039345 | 0.039345 | 0.0 | 3.78 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.06 Other | | 0.08613 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 156 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633384 -827.18658 -827.18658 1811.1686 -862.5862 919.99067 5376.1015 -827.18658 0 633400 -827.21443 -827.21443 1487.1918 1632.1549 567.81739 2261.6031 -827.21443 0 633500 -827.21899 -827.21899 44.57709 8.9361954 85.142036 39.653038 -827.21899 0 633600 -827.21912 -827.21912 -16.320044 -22.680054 -31.055466 4.7753874 -827.21912 0 633700 -827.21913 -827.21913 -5.7602693 -2.0778922 -6.7799934 -8.4229224 -827.21913 0 633800 -827.21913 -827.21913 2.6327317 5.3909958 2.5179917 -0.010792472 -827.21913 0 633900 -827.21913 -827.21913 0.93231501 1.0170915 1.5272145 0.25263901 -827.21913 0 634000 -827.21913 -827.21913 0.24881326 0.39557036 0.15538811 0.19548131 -827.21913 0 634100 -827.21913 -827.21913 -0.57853955 -0.96137446 0.32715306 -1.1013973 -827.21913 0 634200 -827.21913 -827.21913 -0.0021983067 -0.00032425993 0.0018634777 -0.0081341377 -827.21913 0 634300 -827.21913 -827.21913 -0.0013659621 0.00068732721 -0.0073494795 0.0025642659 -827.21913 0 634400 -827.21913 -827.21913 -0.00024909862 -0.00020109 0.00014852255 -0.00069472842 -827.21913 0 634500 -827.21913 -827.21913 -2.1659329e-06 -7.4063248e-06 4.5541809e-06 -3.6456548e-06 -827.21913 0 634540 -827.21913 -827.21913 -3.204354e-08 5.8036372e-08 8.8230353e-09 -1.6299003e-07 -827.21913 0 Loop time of 1.9326 on 1 procs for 1156 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 = -827.186583561 -827.219128609 -827.219128609 Force two-norm initial, final = 6.73731 2.57019e-10 Force max component initial, final = 6.31158 1.91338e-10 Final line search alpha, max atom move = 1 1.91338e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4875 | 1.4875 | 1.4875 | 0.0 | 76.97 Neigh | 0.18982 | 0.18982 | 0.18982 | 0.0 | 9.82 Comm | 0.07343 | 0.07343 | 0.07343 | 0.0 | 3.80 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.01 Modify | 0.0011625 | 0.0011625 | 0.0011625 | 0.0 | 0.06 Other | | 0.1805 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 Neighbor list builds = 190 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634540 -826.77761 -826.77761 1880.1757 -799.72604 863.5017 5576.7514 -826.77761 0 634600 -826.81088 -826.81088 -147.17884 -409.42503 37.922184 -70.033684 -826.81088 0 634700 -826.81187 -826.81187 -33.963111 -11.376573 -54.268207 -36.244552 -826.81187 0 634800 -826.81189 -826.81189 3.8128093 1.9922549 3.2478375 6.1983354 -826.81189 0 634900 -826.81189 -826.81189 -1.1977156 -0.60136475 -2.383826 -0.6079559 -826.81189 0 635000 -826.81189 -826.81189 -0.2649932 -0.72127305 -0.18441725 0.1107107 -826.81189 0 635100 -826.81189 -826.81189 -0.10713374 0.070249123 -0.24948821 -0.14216215 -826.81189 0 635200 -826.81189 -826.81189 -0.10572743 -0.24741986 0.023269387 -0.093031821 -826.81189 0 635300 -826.81189 -826.81189 0.023192124 0.0079303139 0.044808719 0.016837338 -826.81189 0 635400 -826.81189 -826.81189 0.002089316 -0.0013513695 0.0043587896 0.0032605278 -826.81189 0 635500 -826.81189 -826.81189 0.00036639225 0.00019823672 4.2304794e-05 0.00085863524 -826.81189 0 635600 -826.81189 -826.81189 -3.8865291e-07 -0.00022090789 -6.9384933e-06 0.00022668042 -826.81189 0 635700 -826.81189 -826.81189 1.9932159e-08 -3.6750339e-08 -7.3793517e-08 1.7034033e-07 -826.81189 0 635704 -826.81189 -826.81189 -4.8091929e-08 3.6679144e-08 -4.3727911e-08 -1.3722702e-07 -826.81189 0 Loop time of 1.90873 on 1 procs for 1164 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 = -826.77760905 -826.811890119 -826.811890119 Force two-norm initial, final = 6.95306 2.74427e-10 Force max component initial, final = 6.5494 1.61153e-10 Final line search alpha, max atom move = 1 1.61153e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4642 | 1.4642 | 1.4642 | 0.0 | 76.71 Neigh | 0.19443 | 0.19443 | 0.19443 | 0.0 | 10.19 Comm | 0.072528 | 0.072528 | 0.072528 | 0.0 | 3.80 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.02 Modify | 0.0013092 | 0.0013092 | 0.0013092 | 0.0 | 0.07 Other | | 0.176 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59577 ave 59577 max 59577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59577 Ave neighs/atom = 513.595 Neighbor list builds = 177 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635704 -826.4051 -826.4051 1759.2478 -729.10156 751.17638 5255.6685 -826.4051 0 635800 -826.43489 -826.43489 97.335627 115.32639 -2.5701725 179.25066 -826.43489 0 635900 -826.43499 -826.43499 -3.0809665 -11.049898 4.3504633 -2.5434645 -826.43499 0 636000 -826.435 -826.435 -0.43065094 0.85661575 -4.244725 2.0961564 -826.435 0 636100 -826.435 -826.435 -0.82548115 -1.2179458 0.049196009 -1.3076937 -826.435 0 636200 -826.435 -826.435 0.17190473 0.084656903 0.57425146 -0.14319417 -826.435 0 636300 -826.435 -826.435 -0.32952416 -0.40650733 -0.15995116 -0.42211401 -826.435 0 636400 -826.435 -826.435 0.10796953 0.22602855 -0.2399298 0.33780982 -826.435 0 636500 -826.435 -826.435 -0.013123574 -0.04003607 0.011020706 -0.010355358 -826.435 0 636600 -826.435 -826.435 0.027484948 -0.0064701394 0.036649857 0.052275126 -826.435 0 636700 -826.435 -826.435 -0.0094363699 -0.0046397097 -0.0073567324 -0.016312668 -826.435 0 636800 -826.435 -826.435 -0.00038514818 0.0057516701 0.0041539281 -0.011061043 -826.435 0 636900 -826.435 -826.435 -5.7381921e-06 -3.8889979e-05 2.2939642e-05 -1.2642392e-06 -826.435 0 637000 -826.435 -826.435 -1.6149154e-08 -1.4624315e-07 -2.5146047e-08 1.2294174e-07 -826.435 0 637100 -826.435 -826.435 3.947796e-07 3.0827202e-08 5.0318311e-07 6.503285e-07 -826.435 0 637138 -826.435 -826.435 1.3304599e-07 5.6595483e-08 1.82314e-07 1.6022848e-07 -826.435 0 Loop time of 2.37697 on 1 procs for 1434 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 = -826.405101237 -826.434998316 -826.434998316 Force two-norm initial, final = 6.53393 3.12169e-10 Force max component initial, final = 6.17461 2.14256e-10 Final line search alpha, max atom move = 1 2.14256e-10 Iterations, force evaluations = 1434 2868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8583 | 1.8583 | 1.8583 | 0.0 | 78.18 Neigh | 0.20056 | 0.20056 | 0.20056 | 0.0 | 8.44 Comm | 0.088724 | 0.088724 | 0.088724 | 0.0 | 3.73 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.01 Modify | 0.0014963 | 0.0014963 | 0.0014963 | 0.0 | 0.06 Other | | 0.2275 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59561 ave 59561 max 59561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59561 Ave neighs/atom = 513.457 Neighbor list builds = 185 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637138 -826.08557 -826.08557 1522.6788 -624.16799 629.28918 4562.9151 -826.08557 0 637200 -826.10781 -826.10781 -31.95486 20.32534 -37.360483 -78.829439 -826.10781 0 637300 -826.10826 -826.10826 -0.19475984 1.739756 -14.645586 12.321551 -826.10826 0 637400 -826.10827 -826.10827 -2.226306 -3.713928 -0.16581806 -2.7991719 -826.10827 0 637500 -826.10827 -826.10827 0.27226841 -0.080916588 3.0791334 -2.1814116 -826.10827 0 637600 -826.10827 -826.10827 -0.10906828 -0.17477338 -0.14988897 -0.0025424872 -826.10827 0 637700 -826.10827 -826.10827 0.027876628 0.094512933 -0.0086923916 -0.0021906573 -826.10827 0 637800 -826.10827 -826.10827 0.0022713573 0.00097727725 0.005606122 0.00023067275 -826.10827 0 637900 -826.10827 -826.10827 -0.0006360542 0.00085152482 -2.197534e-05 -0.0027377121 -826.10827 0 638000 -826.10827 -826.10827 2.334346e-08 -8.7612461e-09 4.0405526e-08 3.8386098e-08 -826.10827 0 638024 -826.10827 -826.10827 1.8473455e-08 -1.5696928e-08 1.7538075e-08 5.3579219e-08 -826.10827 0 Loop time of 1.65782 on 1 procs for 886 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 = -826.085565708 -826.108273939 -826.108273939 Force two-norm initial, final = 5.66765 1.73821e-10 Force max component initial, final = 5.36262 6.29681e-11 Final line search alpha, max atom move = 1 6.29681e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2734 | 1.2734 | 1.2734 | 0.0 | 76.81 Neigh | 0.18188 | 0.18188 | 0.18188 | 0.0 | 10.97 Comm | 0.057813 | 0.057813 | 0.057813 | 0.0 | 3.49 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.06 Other | | 0.1435 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59553 ave 59553 max 59553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59553 Ave neighs/atom = 513.388 Neighbor list builds = 135 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 : 638024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638024 -825.82723 -825.82723 1243.2791 -494.87447 497.84765 3726.8641 -825.82723 0 638100 -825.84231 -825.84231 14.469518 3.2245582 26.613416 13.57058 -825.84231 0 638200 -825.84244 -825.84244 -1.2826947 -8.6351945 3.1029252 1.6841853 -825.84244 0 638300 -825.84244 -825.84244 -8.1369378 -8.9612653 -9.7123707 -5.7371775 -825.84244 0 638400 -825.84244 -825.84244 0.083329221 0.079588317 0.088819377 0.081579968 -825.84244 0 638500 -825.84244 -825.84244 -0.0001327243 -0.0013611763 0.0013765969 -0.00041359354 -825.84244 0 638600 -825.84244 -825.84244 -1.3484603e-05 -1.9450141e-06 -2.1590648e-05 -1.6918147e-05 -825.84244 0 638700 -825.84244 -825.84244 1.5367941e-07 -1.2840154e-06 1.1921507e-06 5.5290296e-07 -825.84244 0 638800 -825.84244 -825.84244 -2.6179488e-07 -1.5438117e-07 -3.9900036e-07 -2.320031e-07 -825.84244 0 638845 -825.84244 -825.84244 1.9812384e-08 4.7406205e-08 -4.9190519e-08 6.1221467e-08 -825.84244 0 Loop time of 1.35332 on 1 procs for 821 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 = -825.827226076 -825.842442145 -825.842442145 Force two-norm initial, final = 4.62317 1.17407e-10 Force max component initial, final = 4.38143 7.1973e-11 Final line search alpha, max atom move = 1 7.1973e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0456 | 1.0456 | 1.0456 | 0.0 | 77.26 Neigh | 0.12848 | 0.12848 | 0.12848 | 0.0 | 9.49 Comm | 0.051189 | 0.051189 | 0.051189 | 0.0 | 3.78 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.127 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59484 ave 59484 max 59484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59484 Ave neighs/atom = 512.793 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 638845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638845 -825.63276 -825.63276 930.58382 -383.07029 364.48034 2810.3414 -825.63276 0 638900 -825.64118 -825.64118 -48.231736 -362.87223 199.24049 18.936535 -825.64118 0 639000 -825.6415 -825.6415 11.013749 15.182123 12.417153 5.4419725 -825.6415 0 639100 -825.64152 -825.64152 3.594759 4.3687843 2.0955659 4.3199268 -825.64152 0 639200 -825.64152 -825.64152 -3.2274228 -4.4254997 -2.1915215 -3.0652473 -825.64152 0 639300 -825.64152 -825.64152 0.065070863 0.29001665 0.12033053 -0.21513459 -825.64152 0 639400 -825.64152 -825.64152 0.23211316 -0.16153216 0.5465485 0.31132313 -825.64152 0 639500 -825.64152 -825.64152 0.25375639 0.44732591 0.11609443 0.19784882 -825.64152 0 639600 -825.64152 -825.64152 0.065962851 -0.0097901747 0.082959143 0.12471958 -825.64152 0 639700 -825.64152 -825.64152 -1.342314e-05 1.5251858e-05 -3.270576e-05 -2.2815519e-05 -825.64152 0 639800 -825.64152 -825.64152 3.561291e-07 4.1674844e-07 9.1496679e-07 -2.6332795e-07 -825.64152 0 639806 -825.64152 -825.64152 1.1186155e-06 -2.5099958e-06 2.0479546e-06 3.8178877e-06 -825.64152 0 Loop time of 1.8207 on 1 procs for 961 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 = -825.632757159 -825.641518869 -825.641518869 Force two-norm initial, final = 3.48531 5.9213e-09 Force max component initial, final = 3.30481 4.48959e-09 Final line search alpha, max atom move = 1 4.48959e-09 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4101 | 1.4101 | 1.4101 | 0.0 | 77.45 Neigh | 0.17605 | 0.17605 | 0.17605 | 0.0 | 9.67 Comm | 0.063475 | 0.063475 | 0.063475 | 0.0 | 3.49 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.06 Other | | 0.1698 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639806 -825.50373 -825.50373 599.23962 -292.8541 233.11349 1857.4595 -825.50373 0 639900 -825.50756 -825.50756 67.814678 53.223998 227.35519 -77.135154 -825.50756 0 640000 -825.50761 -825.50761 -10.600589 -1.171785 -4.673007 -25.956975 -825.50761 0 640100 -825.50761 -825.50761 0.12981803 -0.05714784 0.29353724 0.15306469 -825.50761 0 640200 -825.50761 -825.50761 0.040842686 0.087570805 -0.17542127 0.21037852 -825.50761 0 640300 -825.50761 -825.50761 -0.027129649 0.0077578683 -0.036883187 -0.052263629 -825.50761 0 640400 -825.50761 -825.50761 -0.0039721787 -0.0082511955 -0.0032368479 -0.00042849281 -825.50761 0 640496 -825.50761 -825.50761 -0.0002005675 -0.00029580264 -3.7154435e-05 -0.00026874543 -825.50761 0 Loop time of 1.15542 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 = -825.503730461 -825.507611995 -825.507611995 Force two-norm initial, final = 2.30913 4.78181e-07 Force max component initial, final = 2.18472 3.47974e-07 Final line search alpha, max atom move = 1 3.47974e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85439 | 0.85439 | 0.85439 | 0.0 | 73.95 Neigh | 0.1553 | 0.1553 | 0.1553 | 0.0 | 13.44 Comm | 0.043856 | 0.043856 | 0.043856 | 0.0 | 3.80 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.06 Other | | 0.101 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 144 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 : 640496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640496 -825.4401 -825.4401 315.95437 -110.30396 116.05471 942.11237 -825.4401 0 640500 -825.44047 -825.44047 -1017.7131 -1357.8102 -1522.2122 -173.11694 -825.44047 0 640600 -825.44109 -825.44109 2.5330566 -12.49381 -11.2579 31.35088 -825.44109 0 640700 -825.44109 -825.44109 -6.457951 -10.074709 -5.9351143 -3.3640301 -825.44109 0 640800 -825.44109 -825.44109 -1.2887654 -0.5333599 -1.3969943 -1.9359421 -825.44109 0 640900 -825.44109 -825.44109 -0.022867847 0.0020454381 -0.12515259 0.054503613 -825.44109 0 641000 -825.44109 -825.44109 0.064034675 0.080461364 0.22146532 -0.10982266 -825.44109 0 641100 -825.44109 -825.44109 0.0036938976 0.050220075 -0.022526353 -0.01661203 -825.44109 0 641200 -825.44109 -825.44109 -0.025110542 -0.07865285 0.034403064 -0.031081841 -825.44109 0 641300 -825.44109 -825.44109 3.3953862e-06 5.234288e-05 -2.3927842e-05 -1.822888e-05 -825.44109 0 641400 -825.44109 -825.44109 8.3020162e-07 -5.8724527e-07 2.6512811e-06 4.2656902e-07 -825.44109 0 641421 -825.44109 -825.44109 -1.031618e-07 -8.4572026e-09 -3.9117386e-07 9.0145658e-08 -825.44109 0 Loop time of 1.50177 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.440095585 -825.441094497 -825.441094497 Force two-norm initial, final = 1.16322 5.2269e-10 Force max component initial, final = 1.10825 4.60188e-10 Final line search alpha, max atom move = 1 4.60188e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.181 | 1.181 | 1.181 | 0.0 | 78.64 Neigh | 0.11914 | 0.11914 | 0.11914 | 0.0 | 7.93 Comm | 0.056167 | 0.056167 | 0.056167 | 0.0 | 3.74 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.1443 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641421 -825.44189 -825.44189 -12.752336 -13.184174 -4.8835821 -20.189252 -825.44189 0 641500 -825.44189 -825.44189 -0.042282838 -0.081714941 0.1078635 -0.15299707 -825.44189 0 641520 -825.44189 -825.44189 -0.0080835162 -0.0018219039 -0.011786986 -0.010641659 -825.44189 0 Loop time of 0.157195 on 1 procs for 99 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 = -825.441892349 -825.441892485 -825.441892485 Force two-norm initial, final = 0.0289907 2.79619e-05 Force max component initial, final = 0.0237513 1.38666e-05 Final line search alpha, max atom move = 1 1.38666e-05 Iterations, force evaluations = 99 198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13331 | 0.13331 | 0.13331 | 0.0 | 84.81 Neigh | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 1.16 Comm | 0.0055659 | 0.0055659 | 0.0055659 | 0.0 | 3.54 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.07 Other | | 0.01635 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 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 : 641520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641520 -825.50902 -825.50902 -310.73907 154.31938 -122.11951 -964.41707 -825.50902 0 641600 -825.51 -825.51 -18.719668 -15.480059 -23.893386 -16.785559 -825.51 0 641700 -825.51002 -825.51002 2.5405801 5.6524343 3.6359542 -1.6666482 -825.51002 0 641800 -825.51002 -825.51002 -0.55197773 2.2102632 -4.5845636 0.71836712 -825.51002 0 641900 -825.51002 -825.51002 0.024532937 0.060881869 0.1100583 -0.097341359 -825.51002 0 642000 -825.51002 -825.51002 -0.00048457098 -0.0030830452 0.0029966954 -0.0013673631 -825.51002 0 642072 -825.51002 -825.51002 -5.364826e-06 0.00010651722 -8.4142892e-05 -3.8468809e-05 -825.51002 0 Loop time of 0.933201 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 = -825.509022153 -825.510020805 -825.510020805 Force two-norm initial, final = 1.19413 1.70675e-07 Force max component initial, final = 1.13457 1.253e-07 Final line search alpha, max atom move = 1 1.253e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69326 | 0.69326 | 0.69326 | 0.0 | 74.29 Neigh | 0.11778 | 0.11778 | 0.11778 | 0.0 | 12.62 Comm | 0.036639 | 0.036639 | 0.036639 | 0.0 | 3.93 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.06 Other | | 0.08483 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642072 -825.64155 -825.64155 -570.86229 281.57371 -223.56582 -1770.5947 -825.64155 0 642100 -825.64503 -825.64503 -20.779364 -34.871474 -21.998973 -5.4676451 -825.64503 0 642200 -825.6453 -825.6453 -0.74478259 -9.4071248 5.4909213 1.6818558 -825.6453 0 642300 -825.64531 -825.64531 1.9285503 2.912419 -3.8603125 6.7335444 -825.64531 0 642400 -825.64531 -825.64531 -0.46048916 -0.82127546 0.018953763 -0.57914579 -825.64531 0 642500 -825.64531 -825.64531 -0.030499278 -0.0186854 0.0056060942 -0.078418528 -825.64531 0 642600 -825.64531 -825.64531 -0.015699162 -0.010529908 -0.019555109 -0.017012469 -825.64531 0 642700 -825.64531 -825.64531 -9.5924496e-06 -4.9185973e-06 -8.5895526e-05 6.2036775e-05 -825.64531 0 642800 -825.64531 -825.64531 2.0855224e-06 8.2610996e-06 6.265003e-06 -8.2695354e-06 -825.64531 0 642900 -825.64531 -825.64531 -6.8723561e-07 -8.6441064e-07 -5.950872e-07 -6.0220898e-07 -825.64531 0 642958 -825.64531 -825.64531 2.8590206e-08 4.4261191e-08 -1.2720131e-09 4.2781439e-08 -825.64531 0 Loop time of 1.39549 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.641547553 -825.645310468 -825.645310468 Force two-norm initial, final = 2.20114 7.922e-11 Force max component initial, final = 2.08283 5.20582e-11 Final line search alpha, max atom move = 1 5.20582e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0876 | 1.0876 | 1.0876 | 0.0 | 77.94 Neigh | 0.12366 | 0.12366 | 0.12366 | 0.0 | 8.86 Comm | 0.052186 | 0.052186 | 0.052186 | 0.0 | 3.74 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.131 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642958 -825.83882 -825.83882 -863.65868 349.32918 -332.75491 -2607.5503 -825.83882 0 643000 -825.84679 -825.84679 229.21913 270.51043 253.91123 163.23574 -825.84679 0 643100 -825.84712 -825.84712 1.9294241 26.109902 -3.3508657 -16.970764 -825.84712 0 643200 -825.84712 -825.84712 -4.8354662 -3.8732781 3.7450686 -14.378189 -825.84712 0 643300 -825.84712 -825.84712 1.1027823 1.8882323 -0.0050107228 1.4251254 -825.84712 0 643400 -825.84712 -825.84712 0.072103569 0.086901244 0.058730814 0.070678648 -825.84712 0 643500 -825.84712 -825.84712 0.0025664907 0.001684279 0.0032790392 0.002736154 -825.84712 0 643600 -825.84712 -825.84712 0.00023866672 -0.00059876974 0.00049609987 0.00081867002 -825.84712 0 643700 -825.84712 -825.84712 -3.8836764e-05 -4.427907e-05 -3.479898e-05 -3.7432241e-05 -825.84712 0 643766 -825.84712 -825.84712 2.9385911e-08 2.2242387e-09 4.6339127e-08 3.9594368e-08 -825.84712 0 Loop time of 1.33882 on 1 procs for 808 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 = -825.838819566 -825.847123913 -825.847123913 Force two-norm initial, final = 3.2313 8.1588e-11 Force max component initial, final = 3.06696 5.44934e-11 Final line search alpha, max atom move = 1 5.44934e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0495 | 1.0495 | 1.0495 | 0.0 | 78.39 Neigh | 0.099605 | 0.099605 | 0.099605 | 0.0 | 7.44 Comm | 0.049222 | 0.049222 | 0.049222 | 0.0 | 3.68 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.06 Other | | 0.1394 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 643766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643766 -826.09994 -826.09994 -1121.9151 424.03902 -430.43363 -3359.3507 -826.09994 0 643800 -826.11288 -826.11288 62.317537 69.733153 88.257092 28.962365 -826.11288 0 643900 -826.11411 -826.11411 -23.75479 29.8353 -55.185447 -45.914223 -826.11411 0 644000 -826.11412 -826.11412 -1.4265138 -1.217792 -3.0728657 0.011116212 -826.11412 0 644100 -826.11412 -826.11412 0.61993669 4.5801345 -1.8660383 -0.85428609 -826.11412 0 644200 -826.11412 -826.11412 -0.1160353 -0.030468271 -0.18012174 -0.13751589 -826.11412 0 644300 -826.11412 -826.11412 -0.07617622 -0.086340796 -0.11424998 -0.027937885 -826.11412 0 644400 -826.11412 -826.11412 0.00012336026 -3.1337566e-05 0.00047269659 -7.1278258e-05 -826.11412 0 644500 -826.11412 -826.11412 -1.9128966e-06 -8.4105518e-06 -1.1484318e-05 1.415618e-05 -826.11412 0 644600 -826.11412 -826.11412 -8.1299591e-08 9.7978129e-08 -4.8390764e-07 1.4203074e-07 -826.11412 0 644675 -826.11412 -826.11412 -4.9899583e-09 -7.8319798e-09 -2.9655253e-09 -4.1723697e-09 -826.11412 0 Loop time of 1.59196 on 1 procs for 909 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 = -826.099938167 -826.114123046 -826.114123046 Force two-norm initial, final = 4.16158 1.51867e-11 Force max component initial, final = 3.95041 9.20717e-12 Final line search alpha, max atom move = 1 9.20717e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2131 | 1.2131 | 1.2131 | 0.0 | 76.20 Neigh | 0.16562 | 0.16562 | 0.16562 | 0.0 | 10.40 Comm | 0.081108 | 0.081108 | 0.081108 | 0.0 | 5.09 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.01 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.06 Other | | 0.131 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 166 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644675 -826.42099 -826.42099 -1339.355 548.20772 -527.40378 -4038.8689 -826.42099 0 644700 -826.43983 -826.43983 314.67075 -221.3513 625.06412 540.29942 -826.43983 0 644800 -826.44174 -826.44174 -10.927909 -9.5862259 -16.537617 -6.6598841 -826.44174 0 644900 -826.44183 -826.44183 19.457469 13.947125 23.904193 20.521089 -826.44183 0 645000 -826.44183 -826.44183 6.0990762 2.3305831 2.3465658 13.62008 -826.44183 0 645100 -826.44184 -826.44184 0.38148856 -1.089573 -1.5822411 3.8162797 -826.44184 0 645200 -826.44184 -826.44184 -0.40109086 -0.14400967 -0.64691722 -0.41234568 -826.44184 0 645300 -826.44184 -826.44184 -0.017721143 -0.013777137 -0.081709583 0.04232329 -826.44184 0 645400 -826.44184 -826.44184 -0.0053782943 -0.0018846105 0.0013898321 -0.015640105 -826.44184 0 645500 -826.44184 -826.44184 2.1448619e-07 3.9368202e-07 5.3594423e-07 -2.861677e-07 -826.44184 0 645585 -826.44184 -826.44184 7.2278489e-08 -4.7159992e-07 -8.5708831e-09 6.9700627e-07 -826.44184 0 Loop time of 1.47263 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.420986157 -826.441836217 -826.441836217 Force two-norm initial, final = 5.01044 9.93275e-10 Force max component initial, final = 4.74824 8.19448e-10 Final line search alpha, max atom move = 1 8.19448e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0818 | 1.0818 | 1.0818 | 0.0 | 73.46 Neigh | 0.20354 | 0.20354 | 0.20354 | 0.0 | 13.82 Comm | 0.057733 | 0.057733 | 0.057733 | 0.0 | 3.92 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.06 Other | | 0.1284 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 196 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645585 -826.79262 -826.79262 -1523.587 628.86778 -640.83367 -4558.795 -826.79262 0 645600 -826.81493 -826.81493 -830.58184 -996.06591 -1883.2312 387.55163 -826.81493 0 645700 -826.81964 -826.81964 54.36226 24.125044 66.001753 72.959983 -826.81964 0 645800 -826.81973 -826.81973 -2.8808111 -4.7127152 -7.1642204 3.2345024 -826.81973 0 645900 -826.81974 -826.81974 -0.34174602 0.04001571 -0.18562791 -0.87962585 -826.81974 0 646000 -826.81974 -826.81974 0.054600947 -0.23303921 0.25194382 0.14489823 -826.81974 0 646100 -826.81974 -826.81974 0.25751055 -1.0563968 0.5805197 1.2484087 -826.81974 0 646200 -826.81974 -826.81974 0.0050684234 0.0040182475 -0.011068814 0.022255837 -826.81974 0 646300 -826.81974 -826.81974 2.6234017e-05 -0.0035686585 0.0043050353 -0.00065767476 -826.81974 0 646364 -826.81974 -826.81974 -1.2769696e-05 9.9583727e-05 -0.00011964063 -1.8252186e-05 -826.81974 0 Loop time of 1.48954 on 1 procs for 779 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 = -826.79261959 -826.819737418 -826.819737418 Force two-norm initial, final = 5.66507 2.71082e-07 Force max component initial, final = 5.3578 1.40567e-07 Final line search alpha, max atom move = 1 1.40567e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0701 | 1.0701 | 1.0701 | 0.0 | 71.84 Neigh | 0.24156 | 0.24156 | 0.24156 | 0.0 | 16.22 Comm | 0.050269 | 0.050269 | 0.050269 | 0.0 | 3.37 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.05 Other | | 0.1267 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646364 -827.19661 -827.19661 -1652.62 657.44813 -742.50975 -4872.7984 -827.19661 0 646400 -827.22512 -827.22512 -125.29069 -83.734692 35.091844 -327.22921 -827.22512 0 646500 -827.22763 -827.22763 10.867566 3.0444874 18.861367 10.696844 -827.22763 0 646600 -827.2277 -827.2277 -19.714575 -15.701047 -18.721297 -24.72138 -827.2277 0 646700 -827.2277 -827.2277 0.84025286 1.1181995 0.56830994 0.83424913 -827.2277 0 646800 -827.22771 -827.22771 -1.258926 -0.14985067 -2.5129866 -1.1139409 -827.22771 0 646900 -827.22771 -827.22771 0.40890265 0.49748831 0.75464756 -0.025427919 -827.22771 0 646980 -827.22771 -827.22771 0.19752711 0.25495562 0.009442126 0.32818358 -827.22771 0 Loop time of 1.12064 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 = -827.196607782 -827.227705298 -827.227705298 Force two-norm initial, final = 6.06005 0.000538968 Force max component initial, final = 5.72482 0.000385587 Final line search alpha, max atom move = 1 0.000385587 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75476 | 0.75476 | 0.75476 | 0.0 | 67.35 Neigh | 0.22594 | 0.22594 | 0.22594 | 0.0 | 20.16 Comm | 0.046501 | 0.046501 | 0.046501 | 0.0 | 4.15 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.05 Other | | 0.0927 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 223 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 646980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646980 -827.59886 -827.59886 -1580.243 718.05992 -785.34619 -4673.4429 -827.59886 0 647000 -827.62431 -827.62431 -1417.6622 -2780.1382 -710.64299 -762.20542 -827.62431 0 647100 -827.62814 -827.62814 -55.02138 117.5682 -79.695747 -202.9366 -827.62814 0 647200 -827.62833 -827.62833 3.1406801 9.6103788 -1.0137075 0.82536912 -827.62833 0 647300 -827.62834 -827.62834 -2.7405372 0.95427681 -11.115988 1.9400999 -827.62834 0 647400 -827.62834 -827.62834 3.7670764 8.4542833 2.5965029 0.25044293 -827.62834 0 647500 -827.62834 -827.62834 0.62258196 0.47201717 0.62880783 0.76692087 -827.62834 0 647600 -827.62834 -827.62834 -0.012861533 0.012710581 0.0086880002 -0.059983182 -827.62834 0 647700 -827.62834 -827.62834 0.00026195327 -0.0039324077 0.00040672189 0.0043115456 -827.62834 0 647772 -827.62834 -827.62834 -1.3724678e-07 3.0697676e-06 2.8483945e-06 -6.3299024e-06 -827.62834 0 Loop time of 1.32918 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 = -827.598862792 -827.628342617 -827.628342617 Force two-norm initial, final = 5.84573 1.00086e-08 Force max component initial, final = 5.48856 7.43443e-09 Final line search alpha, max atom move = 1 7.43443e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94914 | 0.94914 | 0.94914 | 0.0 | 71.41 Neigh | 0.21035 | 0.21035 | 0.21035 | 0.0 | 15.83 Comm | 0.053585 | 0.053585 | 0.053585 | 0.0 | 4.03 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.06 Other | | 0.1151 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 216 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647772 -827.94401 -827.94401 -1355.9309 703.22398 -791.13408 -3979.8827 -827.94401 0 647800 -827.96329 -827.96329 -87.386609 -137.89489 -123.15625 -1.1086876 -827.96329 0 647900 -827.96504 -827.96504 -5.3385096 11.548245 27.263076 -54.82685 -827.96504 0 648000 -827.96507 -827.96507 7.2135083 5.0987856 17.63566 -1.0939208 -827.96507 0 648100 -827.96507 -827.96507 -0.26262426 -4.7237963 -5.7777815 9.713705 -827.96507 0 648200 -827.96507 -827.96507 0.027908406 0.082367986 -0.069651372 0.071008605 -827.96507 0 648300 -827.96507 -827.96507 -0.0034660317 -0.0055565687 -0.00039473291 -0.0044467934 -827.96507 0 648400 -827.96507 -827.96507 1.3149958e-05 5.0161272e-05 2.6747964e-05 -3.7459362e-05 -827.96507 0 648500 -827.96507 -827.96507 3.1963922e-07 6.7907778e-07 -4.7711819e-08 3.2755168e-07 -827.96507 0 648599 -827.96507 -827.96507 4.8506691e-08 -8.3282351e-10 5.1508826e-08 9.484407e-08 -827.96507 0 Loop time of 1.41642 on 1 procs for 827 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 = -827.944010318 -827.965072352 -827.965072352 Force two-norm initial, final = 5.01681 1.36609e-10 Force max component initial, final = 4.67241 1.11355e-10 Final line search alpha, max atom move = 1 1.11355e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0417 | 1.0417 | 1.0417 | 0.0 | 73.55 Neigh | 0.19172 | 0.19172 | 0.19172 | 0.0 | 13.54 Comm | 0.055207 | 0.055207 | 0.055207 | 0.0 | 3.90 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.06 Other | | 0.1267 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648599 -828.15888 -828.15888 -813.67242 685.95968 -724.89205 -2402.0849 -828.15888 0 648600 -828.15928 -828.15928 441.64612 829.44821 327.42987 168.06028 -828.15928 0 648700 -828.16659 -828.16659 -117.96478 -127.93031 -111.14754 -114.8165 -828.16659 0 648800 -828.16665 -828.16665 11.997197 7.0629503 1.905015 27.023624 -828.16665 0 648900 -828.16666 -828.16666 0.53020548 0.37728448 0.42155775 0.7917742 -828.16666 0 649000 -828.16666 -828.16666 0.3336229 0.50137917 0.27641972 0.2230698 -828.16666 0 649094 -828.16666 -828.16666 -0.00060178274 -0.0064432915 -0.00082060199 0.0054585453 -828.16666 0 Loop time of 0.82 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.158877834 -828.166656342 -828.166656342 Force two-norm initial, final = 3.16227 1.0067e-05 Force max component initial, final = 2.81926 7.55995e-06 Final line search alpha, max atom move = 1 7.55995e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58739 | 0.58739 | 0.58739 | 0.0 | 71.63 Neigh | 0.12983 | 0.12983 | 0.12983 | 0.0 | 15.83 Comm | 0.032587 | 0.032587 | 0.032587 | 0.0 | 3.97 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.06 Other | | 0.06959 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649094 -828.1709 -828.1709 -11.425328 617.44623 -567.51427 -84.207953 -828.1709 0 649100 -828.17097 -828.17097 -10.431582 -1.1724018 -10.741134 -19.38121 -828.17097 0 649200 -828.17097 -828.17097 1.3147359 0.26436231 2.2971196 1.3827257 -828.17097 0 649300 -828.17097 -828.17097 0.24149817 0.14661494 0.37369764 0.20418192 -828.17097 0 649400 -828.17097 -828.17097 0.0046799302 0.0070943448 0.0070393332 -9.3887442e-05 -828.17097 0 649500 -828.17097 -828.17097 -0.001432128 -0.016183213 -0.011632486 0.023519314 -828.17097 0 649600 -828.17097 -828.17097 -1.6640655e-07 6.4453924e-07 3.216606e-07 -1.4654195e-06 -828.17097 0 649700 -828.17097 -828.17097 -1.5205557e-06 -4.0642873e-06 1.426349e-06 -1.9237287e-06 -828.17097 0 649792 -828.17097 -828.17097 -3.7849794e-08 -2.8108024e-08 -6.0726342e-08 -2.4715017e-08 -828.17097 0 Loop time of 1.19594 on 1 procs for 698 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 = -828.170902476 -828.170972448 -828.170972448 Force two-norm initial, final = 0.989612 9.09526e-11 Force max component initial, final = 0.72456 7.12666e-11 Final line search alpha, max atom move = 1 7.12666e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 85.14 Neigh | 0.014751 | 0.014751 | 0.014751 | 0.0 | 1.23 Comm | 0.036707 | 0.036707 | 0.036707 | 0.0 | 3.07 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.06 Other | | 0.1254 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 649792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649792 -827.9516 -827.9516 926.00679 444.96566 -287.74489 2620.7996 -827.9516 0 649800 -827.95715 -827.95715 -218.42271 -599.9859 -48.445073 -6.8371659 -827.95715 0 649900 -827.95975 -827.95975 16.503617 69.254887 8.6441248 -28.388161 -827.95975 0 650000 -827.95996 -827.95996 1.1567823 4.4243411 1.9569175 -2.9109119 -827.95996 0 650100 -827.95997 -827.95997 -0.46454926 -2.7612948 0.58840357 0.77924339 -827.95997 0 650200 -827.95997 -827.95997 0.0096044469 -0.0049787928 0.08884079 -0.055048656 -827.95997 0 650300 -827.95997 -827.95997 -0.01749825 -0.033732144 -0.093216223 0.074453617 -827.95997 0 650400 -827.95997 -827.95997 -0.026883612 0.0079670553 -0.0061568419 -0.08246105 -827.95997 0 650500 -827.95997 -827.95997 0.01850935 -0.0062172633 0.040014928 0.021730384 -827.95997 0 650600 -827.95997 -827.95997 0.0056415567 0.008867652 -0.001458665 0.0095156831 -827.95997 0 650700 -827.95997 -827.95997 6.8929576e-06 5.7108371e-06 -2.4144439e-05 3.9112474e-05 -827.95997 0 650800 -827.95997 -827.95997 3.3451676e-06 -1.6909621e-06 6.6784362e-06 5.0480287e-06 -827.95997 0 650852 -827.95997 -827.95997 -1.5193447e-08 5.8170368e-09 -1.2627157e-07 7.4874196e-08 -827.95997 0 Loop time of 1.66095 on 1 procs for 1060 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 = -827.951603373 -827.959965532 -827.959965532 Force two-norm initial, final = 3.26555 3.21175e-10 Force max component initial, final = 3.07544 1.48207e-10 Final line search alpha, max atom move = 1 1.48207e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2843 | 1.2843 | 1.2843 | 0.0 | 77.33 Neigh | 0.16027 | 0.16027 | 0.16027 | 0.0 | 9.65 Comm | 0.062571 | 0.062571 | 0.062571 | 0.0 | 3.77 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.06 Other | | 0.1525 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 160 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 : 650852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650852 -827.54201 -827.54201 1750.4696 239.61055 -54.159023 5065.9572 -827.54201 0 650900 -827.57039 -827.57039 -34.701321 -10.593151 -121.58291 28.072101 -827.57039 0 651000 -827.5717 -827.5717 27.267441 4.176192 25.90814 51.717989 -827.5717 0 651100 -827.57171 -827.57171 -1.9295244 -8.5813296 3.5264166 -0.73366034 -827.57171 0 651200 -827.57171 -827.57171 2.1714142 1.870736 3.0465505 1.596956 -827.57171 0 651300 -827.57171 -827.57171 -1.0866192 -1.9981797 1.4124043 -2.6740823 -827.57171 0 651400 -827.57171 -827.57171 0.60992517 1.5690786 -0.13577623 0.39647312 -827.57171 0 651500 -827.57171 -827.57171 0.17360816 0.029071053 0.26931004 0.22244339 -827.57171 0 651600 -827.57171 -827.57171 7.3750635e-06 -7.2415366e-05 9.0815512e-06 8.5459005e-05 -827.57171 0 651700 -827.57171 -827.57171 2.3286502e-06 -4.5562898e-06 1.585266e-05 -4.3104196e-06 -827.57171 0 651756 -827.57171 -827.57171 1.664945e-06 1.757575e-06 1.6993378e-06 1.5379222e-06 -827.57171 0 Loop time of 1.50657 on 1 procs for 904 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 = -827.542005802 -827.571712681 -827.571712681 Force two-norm initial, final = 6.20326 4.28738e-09 Force max component initial, final = 5.94582 2.06368e-09 Final line search alpha, max atom move = 1 2.06368e-09 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1344 | 1.1344 | 1.1344 | 0.0 | 75.30 Neigh | 0.17677 | 0.17677 | 0.17677 | 0.0 | 11.73 Comm | 0.058022 | 0.058022 | 0.058022 | 0.0 | 3.85 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.1362 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651756 -827.02832 -827.02832 2289.9567 -54.86992 153.25787 6771.4822 -827.02832 0 651800 -827.07651 -827.07651 193.00281 -105.66527 38.80816 645.86553 -827.07651 0 651900 -827.07827 -827.07827 -21.069029 -21.711888 16.701326 -58.196525 -827.07827 0 652000 -827.0783 -827.0783 0.72836923 -0.06189156 2.1190942 0.12790509 -827.0783 0 652100 -827.07831 -827.07831 -7.8184619 -3.0243385 -27.985561 7.5545135 -827.07831 0 652200 -827.07831 -827.07831 1.4741344 3.4410774 2.0707703 -1.0894445 -827.07831 0 652300 -827.07831 -827.07831 0.0014190433 -0.00057706947 0.0010956911 0.0037385084 -827.07831 0 652400 -827.07831 -827.07831 4.8799823e-06 5.5959636e-06 -5.9402198e-07 9.6380052e-06 -827.07831 0 652500 -827.07831 -827.07831 -3.0313955e-08 -2.8162952e-07 5.1717953e-07 -3.2649188e-07 -827.07831 0 652559 -827.07831 -827.07831 -7.9847222e-08 1.2137876e-07 -2.4764879e-07 -1.1327164e-07 -827.07831 0 Loop time of 1.32018 on 1 procs for 803 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 = -827.028322663 -827.078307323 -827.078307323 Force two-norm initial, final = 8.27718 3.54597e-10 Force max component initial, final = 7.95018 2.90868e-10 Final line search alpha, max atom move = 1 2.90868e-10 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96477 | 0.96477 | 0.96477 | 0.0 | 73.08 Neigh | 0.18799 | 0.18799 | 0.18799 | 0.0 | 14.24 Comm | 0.052061 | 0.052061 | 0.052061 | 0.0 | 3.94 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.06 Other | | 0.1144 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 192 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652559 -826.4894 -826.4894 2527.9708 -191.52285 264.41535 7511.0198 -826.4894 0 652600 -826.54618 -826.54618 -281.50227 127.01433 -614.14247 -357.37869 -826.54618 0 652700 -826.54894 -826.54894 28.093192 -26.666267 61.421032 49.524811 -826.54894 0 652800 -826.54903 -826.54903 2.0054715 -16.410954 1.9986229 20.428746 -826.54903 0 652900 -826.54903 -826.54903 2.3224045 1.2804759 2.3286061 3.3581316 -826.54903 0 653000 -826.54903 -826.54903 -0.28756094 -0.53532016 -0.63423946 0.30687681 -826.54903 0 653100 -826.54903 -826.54903 -0.34142293 0.25429663 0.095953678 -1.3745191 -826.54903 0 653135 -826.54903 -826.54903 0.28883724 0.44897167 0.12751778 0.29002228 -826.54903 0 Loop time of 1.00756 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.489403661 -826.549031856 -826.549031856 Force two-norm initial, final = 9.18246 0.000726179 Force max component initial, final = 8.82224 0.000527672 Final line search alpha, max atom move = 1 0.000527672 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69825 | 0.69825 | 0.69825 | 0.0 | 69.30 Neigh | 0.18211 | 0.18211 | 0.18211 | 0.0 | 18.07 Comm | 0.041064 | 0.041064 | 0.041064 | 0.0 | 4.08 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.06 Other | | 0.08544 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 177 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653135 -825.97516 -825.97516 2473.8483 -361.25496 306.57595 7476.2239 -825.97516 0 653200 -826.0314 -826.0314 81.271796 156.12946 -22.56291 110.24884 -826.0314 0 653300 -826.03332 -826.03332 2.3257707 -67.175732 11.408808 62.744235 -826.03332 0 653400 -826.03334 -826.03334 3.144534 -1.0048482 0.12497214 10.313478 -826.03334 0 653500 -826.03335 -826.03335 -0.079933256 -0.56020731 0.46866521 -0.14825767 -826.03335 0 653600 -826.03335 -826.03335 -0.47461292 -0.39514664 -0.61651725 -0.41217487 -826.03335 0 653700 -826.03335 -826.03335 0.0033206625 -0.017445518 0.024159 0.0032485057 -826.03335 0 653800 -826.03335 -826.03335 0.0028449038 6.3528819e-06 -0.00063997679 0.0091683354 -826.03335 0 653900 -826.03335 -826.03335 -1.6570347e-05 3.0669991e-06 1.2487312e-05 -6.5265351e-05 -826.03335 0 653998 -826.03335 -826.03335 -1.7994499e-07 -1.8300243e-07 3.9429212e-09 -3.6077546e-07 -826.03335 0 Loop time of 1.63624 on 1 procs for 863 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 = -825.975162315 -826.033346556 -826.033346556 Force two-norm initial, final = 9.14576 5.254e-10 Force max component initial, final = 8.78564 4.23943e-10 Final line search alpha, max atom move = 1 4.23943e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2255 | 1.2255 | 1.2255 | 0.0 | 74.90 Neigh | 0.19167 | 0.19167 | 0.19167 | 0.0 | 11.71 Comm | 0.057181 | 0.057181 | 0.057181 | 0.0 | 3.49 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.05 Other | | 0.1607 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 183 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653998 -825.83642 -825.83642 864.57359 201.27406 -234.25172 2626.6984 -825.83642 0 654000 -825.83691 -825.83691 58.280941 265.37284 338.8184 -429.34842 -825.83691 0 654100 -825.84408 -825.84408 -63.247912 -77.901583 -21.06859 -90.773564 -825.84408 0 654200 -825.84411 -825.84411 -3.6816108 -0.71998124 -5.7516319 -4.5732191 -825.84411 0 654300 -825.84412 -825.84412 -3.0507293 -2.338471 -8.2977577 1.4840408 -825.84412 0 654400 -825.84412 -825.84412 0.47624081 0.060028929 0.82082199 0.5478715 -825.84412 0 654500 -825.84412 -825.84412 -0.00084257947 0.0027531216 -0.036182961 0.030902101 -825.84412 0 654600 -825.84412 -825.84412 -1.2610354e-05 0.00030254357 -0.000204748 -0.00013562663 -825.84412 0 654700 -825.84412 -825.84412 3.7291086e-05 4.3529459e-05 1.9305696e-05 4.9038104e-05 -825.84412 0 654725 -825.84412 -825.84412 -6.8956085e-06 -8.1213081e-06 -6.3947319e-06 -6.1707856e-06 -825.84412 0 Loop time of 1.19041 on 1 procs for 727 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 = -825.836416096 -825.844115648 -825.844115648 Force two-norm initial, final = 3.22641 1.7688e-08 Force max component initial, final = 3.08827 9.55013e-09 Final line search alpha, max atom move = 1 9.55013e-09 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91167 | 0.91167 | 0.91167 | 0.0 | 76.58 Neigh | 0.1203 | 0.1203 | 0.1203 | 0.0 | 10.11 Comm | 0.045182 | 0.045182 | 0.045182 | 0.0 | 3.80 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.1123 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 111 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 : 654725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654725 -825.31709 -825.31709 2338.6076 -385.27912 245.18208 7155.9197 -825.31709 0 654800 -825.36809 -825.36809 -25.939307 -38.704552 -44.602511 5.4891418 -825.36809 0 654900 -825.36903 -825.36903 17.744213 22.677511 2.8633628 27.691764 -825.36903 0 655000 -825.36912 -825.36912 0.31923195 1.2387554 0.21008643 -0.491146 -825.36912 0 655100 -825.36912 -825.36912 4.7291367 5.1377188 1.958217 7.0914743 -825.36912 0 655200 -825.36912 -825.36912 -0.32940461 -0.4081117 -0.34008858 -0.24001356 -825.36912 0 655300 -825.36912 -825.36912 -0.26386348 -0.24371327 -0.45964421 -0.088232945 -825.36912 0 655400 -825.36912 -825.36912 0.25046611 0.26251698 0.31093504 0.17794631 -825.36912 0 655500 -825.36912 -825.36912 -0.020969686 -0.028832148 0.10188497 -0.13596188 -825.36912 0 655600 -825.36912 -825.36912 -0.00084415581 -0.00057987059 -0.001588134 -0.00036446283 -825.36912 0 655700 -825.36912 -825.36912 -3.2379673e-06 1.9782438e-06 -2.8463165e-05 1.6771019e-05 -825.36912 0 655800 -825.36912 -825.36912 -1.4608262e-07 -2.1870083e-07 -1.4523783e-07 -7.4309194e-08 -825.36912 0 655827 -825.36912 -825.36912 -4.3933555e-09 -7.1970293e-09 2.9907639e-09 -8.9738013e-09 -825.36912 0 Loop time of 1.93832 on 1 procs for 1102 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 = -825.317090235 -825.369123528 -825.369123528 Force two-norm initial, final = 8.7437 6.28445e-11 Force max component initial, final = 8.41496 1.39221e-11 Final line search alpha, max atom move = 1 1.39221e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4823 | 1.4823 | 1.4823 | 0.0 | 76.48 Neigh | 0.19467 | 0.19467 | 0.19467 | 0.0 | 10.04 Comm | 0.066549 | 0.066549 | 0.066549 | 0.0 | 3.43 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.06 Other | | 0.1934 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 182 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655827 -824.91789 -824.91789 1993.704 -450.11064 207.70997 6223.5128 -824.91789 0 655900 -824.95647 -824.95647 -111.05028 197.65255 -429.09884 -101.70454 -824.95647 0 656000 -824.95771 -824.95771 18.018048 21.838664 15.896184 16.319296 -824.95771 0 656100 -824.95774 -824.95774 -8.4331209 14.729345 -17.130497 -22.89821 -824.95774 0 656200 -824.95774 -824.95774 -3.3424333 -2.5835975 -5.0524919 -2.3912106 -824.95774 0 656300 -824.95774 -824.95774 0.4076189 0.49754289 0.12494486 0.60036896 -824.95774 0 656400 -824.95774 -824.95774 0.20078758 0.3515939 -0.0021604309 0.25292928 -824.95774 0 656500 -824.95774 -824.95774 0.36776418 0.20568621 0.81338559 0.084220742 -824.95774 0 656600 -824.95774 -824.95774 -0.094039654 -0.067767074 -0.21439224 4.0355525e-05 -824.95774 0 656700 -824.95774 -824.95774 -0.058252403 -0.098692281 -0.015361602 -0.060703326 -824.95774 0 656800 -824.95774 -824.95774 -0.037851698 0.024502023 -0.047324823 -0.090732293 -824.95774 0 656900 -824.95774 -824.95774 0.013441616 0.026258748 0.0014435755 0.012622523 -824.95774 0 657000 -824.95774 -824.95774 0.0017089211 -0.010258812 0.0096389315 0.0057466433 -824.95774 0 657100 -824.95774 -824.95774 6.3452012e-05 0.00012248552 0.00011324983 -4.5379314e-05 -824.95774 0 657200 -824.95774 -824.95774 0.00010343909 9.5454727e-05 0.00014968 6.5182552e-05 -824.95774 0 657300 -824.95774 -824.95774 2.9988079e-06 2.806823e-06 2.4688353e-06 3.7207654e-06 -824.95774 0 657322 -824.95774 -824.95774 1.3862495e-08 -8.6811552e-08 -9.8579075e-08 2.2697811e-07 -824.95774 0 Loop time of 2.59237 on 1 procs for 1495 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 = -824.917894698 -824.957737672 -824.957737672 Force two-norm initial, final = 7.61406 3.27889e-10 Force max component initial, final = 7.32213 2.67041e-10 Final line search alpha, max atom move = 1 2.67041e-10 Iterations, force evaluations = 1495 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0952 | 2.0952 | 2.0952 | 0.0 | 80.82 Neigh | 0.15829 | 0.15829 | 0.15829 | 0.0 | 6.11 Comm | 0.08748 | 0.08748 | 0.08748 | 0.0 | 3.37 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.01 Modify | 0.0015225 | 0.0015225 | 0.0015225 | 0.0 | 0.06 Other | | 0.2495 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 162 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657322 -824.5842 -824.5842 1662.9328 -444.06159 187.4131 5245.4469 -824.5842 0 657400 -824.61214 -824.61214 58.929789 -1.3848566 165.68702 12.487203 -824.61214 0 657500 -824.61282 -824.61282 16.663563 5.1727292 22.657305 22.160653 -824.61282 0 657600 -824.61286 -824.61286 -2.9534731 -0.6704346 -7.1822952 -1.0076895 -824.61286 0 657700 -824.61286 -824.61286 -1.2989411 -0.63451918 -0.37107202 -2.8912322 -824.61286 0 657800 -824.61286 -824.61286 -0.025296257 -0.083833157 -0.097470914 0.1054153 -824.61286 0 657900 -824.61286 -824.61286 -0.0077490066 -0.02482493 -0.016957611 0.018535521 -824.61286 0 658000 -824.61286 -824.61286 -0.00013328655 0.00014474927 -4.2241042e-06 -0.00054038481 -824.61286 0 658100 -824.61286 -824.61286 1.2433036e-07 -2.3107711e-08 -6.6441244e-08 4.6254003e-07 -824.61286 0 658200 -824.61286 -824.61286 -1.8139748e-08 -1.4051408e-08 2.236357e-08 -6.2731407e-08 -824.61286 0 658225 -824.61286 -824.61286 -8.9012559e-09 -3.4447918e-09 -4.3636479e-09 -1.8895328e-08 -824.61286 0 Loop time of 1.57378 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 = -824.58420165 -824.612863814 -824.612863814 Force two-norm initial, final = 6.423 2.76313e-11 Force max component initial, final = 6.17408 2.22403e-11 Final line search alpha, max atom move = 1 2.22403e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1742 | 1.1742 | 1.1742 | 0.0 | 74.61 Neigh | 0.19353 | 0.19353 | 0.19353 | 0.0 | 12.30 Comm | 0.060931 | 0.060931 | 0.060931 | 0.0 | 3.87 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.06 Other | | 0.144 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658225 -824.31544 -824.31544 1340.8077 -393.66922 166.5222 4249.5701 -824.31544 0 658300 -824.33374 -824.33374 -78.211318 -14.065982 234.90079 -455.46876 -824.33374 0 658400 -824.33444 -824.33444 -57.413979 -109.92565 -128.80859 66.492309 -824.33444 0 658500 -824.33445 -824.33445 7.120506 11.054979 10.498055 -0.19151525 -824.33445 0 658600 -824.33445 -824.33445 0.11333735 1.079367 -1.0949739 0.35561896 -824.33445 0 658700 -824.33445 -824.33445 -0.56359853 -0.66392246 -0.81916164 -0.20771148 -824.33445 0 658800 -824.33445 -824.33445 0.055692706 -0.040915791 0.16440701 0.0435869 -824.33445 0 658881 -824.33445 -824.33445 -0.016283461 0.095008284 -0.12252908 -0.021329589 -824.33445 0 Loop time of 1.32811 on 1 procs for 656 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 = -824.315436343 -824.334451138 -824.334451138 Force two-norm initial, final = 5.20661 0.000205661 Force max component initial, final = 5.00378 0.000144315 Final line search alpha, max atom move = 1 0.000144315 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93093 | 0.93093 | 0.93093 | 0.0 | 70.09 Neigh | 0.2184 | 0.2184 | 0.2184 | 0.0 | 16.44 Comm | 0.052091 | 0.052091 | 0.052091 | 0.0 | 3.92 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.05 Other | | 0.1258 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658881 -824.10941 -824.10941 1026.602 -313.36076 118.85023 3274.3165 -824.10941 0 658900 -824.11942 -824.11942 158.99065 159.42769 168.60264 148.94163 -824.11942 0 659000 -824.12074 -824.12074 0.44020626 -17.208382 42.71235 -24.183349 -824.12074 0 659100 -824.12078 -824.12078 -1.606121 -2.9173845 -2.5441344 0.64315601 -824.12078 0 659200 -824.12078 -824.12078 -0.10305344 -0.63964967 -0.18881035 0.51929969 -824.12078 0 659300 -824.12078 -824.12078 0.022281415 0.20316686 -0.054870719 -0.081451895 -824.12078 0 659400 -824.12078 -824.12078 0.065250134 -0.039737611 0.14564172 0.089846294 -824.12078 0 659500 -824.12078 -824.12078 -0.02724858 0.032628905 -0.084092964 -0.03028168 -824.12078 0 659600 -824.12078 -824.12078 -0.036427144 -0.02819163 -0.054703163 -0.026386639 -824.12078 0 659700 -824.12078 -824.12078 -0.00018643893 -0.0013348941 -0.00011588985 0.00089146715 -824.12078 0 659800 -824.12078 -824.12078 -3.2303254e-05 8.4162939e-05 3.3267606e-05 -0.00021434031 -824.12078 0 659900 -824.12078 -824.12078 -5.5508384e-06 -1.4303295e-05 -1.7970926e-05 1.5621707e-05 -824.12078 0 659983 -824.12078 -824.12078 -4.1673127e-08 3.3805058e-08 2.3693045e-08 -1.8251748e-07 -824.12078 0 Loop time of 1.76291 on 1 procs for 1102 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 = -824.109410013 -824.120779062 -824.120779062 Force two-norm initial, final = 4.01065 4.59453e-10 Force max component initial, final = 3.85664 2.14977e-10 Final line search alpha, max atom move = 1 2.14977e-10 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3844 | 1.3844 | 1.3844 | 0.0 | 78.53 Neigh | 0.14424 | 0.14424 | 0.14424 | 0.0 | 8.18 Comm | 0.065471 | 0.065471 | 0.065471 | 0.0 | 3.71 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.07 Other | | 0.1674 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 139 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659983 -823.96435 -823.96435 711.77509 -248.85191 78.343777 2305.8334 -823.96435 0 660000 -823.96938 -823.96938 -174.75486 -192.12254 -213.61021 -118.53184 -823.96938 0 660100 -823.97006 -823.97006 8.2910949 -2.6639912 24.392469 3.1448074 -823.97006 0 660200 -823.97008 -823.97008 9.684272 3.6442882 15.140321 10.268206 -823.97008 0 660300 -823.97008 -823.97008 0.11197618 -0.49699353 1.065139 -0.23221695 -823.97008 0 660400 -823.97008 -823.97008 0.36948195 0.45820852 1.4135841 -0.76334676 -823.97008 0 660500 -823.97008 -823.97008 0.0040447153 -0.041219258 0.045350474 0.0080029296 -823.97008 0 660589 -823.97008 -823.97008 0.0187837 0.0094994805 0.029724315 0.017127303 -823.97008 0 Loop time of 0.983674 on 1 procs for 606 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 = -823.964354982 -823.970078535 -823.970078535 Force two-norm initial, final = 2.82668 5.70634e-05 Force max component initial, final = 2.71658 3.50246e-05 Final line search alpha, max atom move = 1 3.50246e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73829 | 0.73829 | 0.73829 | 0.0 | 75.05 Neigh | 0.11959 | 0.11959 | 0.11959 | 0.0 | 12.16 Comm | 0.037188 | 0.037188 | 0.037188 | 0.0 | 3.78 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.06 Other | | 0.08787 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 118 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 : 660589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660589 -823.87849 -823.87849 425.78341 -135.29985 50.307954 1362.3421 -823.87849 0 660600 -823.88011 -823.88011 54.85964 80.083736 199.16459 -114.6694 -823.88011 0 660700 -823.88052 -823.88052 -3.6347022 0.17420906 -9.8230844 -1.2552312 -823.88052 0 660800 -823.88052 -823.88052 -8.5071853 -3.7405281 -6.1364143 -15.644613 -823.88052 0 660900 -823.88052 -823.88052 0.097200621 0.52208428 0.69133347 -0.92181589 -823.88052 0 661000 -823.88052 -823.88052 -0.19272693 -0.019555844 -0.20976512 -0.34885982 -823.88052 0 661100 -823.88052 -823.88052 -0.008594321 0.041322 0.030892948 -0.097997911 -823.88052 0 661200 -823.88052 -823.88052 -0.047170989 -0.033070004 -0.12416615 0.015723185 -823.88052 0 661300 -823.88052 -823.88052 -0.0010740674 0.00092066973 -0.0030673655 -0.0010755065 -823.88052 0 661400 -823.88052 -823.88052 -0.00028725312 -0.00067336362 0.00010121729 -0.00028961303 -823.88052 0 661500 -823.88052 -823.88052 1.6755329e-07 -2.4326352e-07 5.5918781e-07 1.8673557e-07 -823.88052 0 661600 -823.88052 -823.88052 2.2586876e-07 7.1315091e-07 -5.8400866e-07 5.4846404e-07 -823.88052 0 661614 -823.88052 -823.88052 3.4525363e-08 7.8280115e-09 9.6048497e-09 8.6143227e-08 -823.88052 0 Loop time of 1.56177 on 1 procs for 1025 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 = -823.878494001 -823.880524857 -823.880524857 Force two-norm initial, final = 1.66867 1.66967e-10 Force max component initial, final = 1.6053 1.01506e-10 Final line search alpha, max atom move = 1 1.01506e-10 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2519 | 1.2519 | 1.2519 | 0.0 | 80.16 Neigh | 0.10015 | 0.10015 | 0.10015 | 0.0 | 6.41 Comm | 0.057241 | 0.057241 | 0.057241 | 0.0 | 3.67 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.06 Other | | 0.1512 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661614 -823.85119 -823.85119 138.06119 -40.532944 19.113961 435.60256 -823.85119 0 661700 -823.8514 -823.8514 -0.074179743 0.98228507 0.76837843 -1.9732027 -823.8514 0 661800 -823.8514 -823.8514 -0.25165947 -1.4250707 -1.276555 1.9466474 -823.8514 0 661900 -823.8514 -823.8514 -0.1123024 0.50024686 0.25730328 -1.0944573 -823.8514 0 661911 -823.8514 -823.8514 -0.0091464884 -0.027594016 -0.15769257 0.15784712 -823.8514 0 Loop time of 0.554746 on 1 procs for 297 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 = -823.851187853 -823.851404212 -823.851404212 Force two-norm initial, final = 0.534117 0.000314289 Force max component initial, final = 0.513343 0.000186018 Final line search alpha, max atom move = 1 0.000186018 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39487 | 0.39487 | 0.39487 | 0.0 | 71.18 Neigh | 0.082901 | 0.082901 | 0.082901 | 0.0 | 14.94 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 3.74 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.06 Other | | 0.05588 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 76 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 : 661911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661911 -823.88183 -823.88183 -135.03127 54.617914 -16.924784 -442.78693 -823.88183 0 662000 -823.88205 -823.88205 -2.1986703 0.063755631 -0.71841519 -5.9413513 -823.88205 0 662100 -823.88206 -823.88206 -1.1413327 -1.9802222 -1.3109324 -0.13284343 -823.88206 0 662200 -823.88206 -823.88206 -0.02760097 -0.10310443 -0.010161897 0.030463421 -823.88206 0 662300 -823.88206 -823.88206 0.0077671991 -0.02390712 0.03287451 0.014334208 -823.88206 0 662400 -823.88206 -823.88206 0.010054385 0.021564118 0.024935755 -0.016336718 -823.88206 0 662500 -823.88206 -823.88206 0.00097699014 0.0026028416 0.0026515485 -0.0023234197 -823.88206 0 662600 -823.88206 -823.88206 0.00015478592 6.9847428e-05 5.2629858e-05 0.00034188048 -823.88206 0 662700 -823.88206 -823.88206 1.5562017e-08 5.1640178e-08 -9.0263548e-09 4.0722265e-09 -823.88206 0 662708 -823.88206 -823.88206 -4.4906249e-08 1.3364083e-07 -2.3011079e-07 -3.8248785e-08 -823.88206 0 Loop time of 1.36796 on 1 procs for 797 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 = -823.881833576 -823.882057306 -823.882057306 Force two-norm initial, final = 0.544035 3.43959e-10 Force max component initial, final = 0.521828 2.71179e-10 Final line search alpha, max atom move = 1 2.71179e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0916 | 1.0916 | 1.0916 | 0.0 | 79.80 Neigh | 0.091763 | 0.091763 | 0.091763 | 0.0 | 6.71 Comm | 0.049234 | 0.049234 | 0.049234 | 0.0 | 3.60 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.06 Other | | 0.1343 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59394 ave 59394 max 59394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59394 Ave neighs/atom = 512.017 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 : 662708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662708 -823.97069 -823.97069 -401.49736 142.33596 -35.888314 -1310.9397 -823.97069 0 662800 -823.97266 -823.97266 11.939935 10.839201 35.170482 -10.189879 -823.97266 0 662900 -823.97268 -823.97268 4.1474491 5.0264383 8.126901 -0.71099211 -823.97268 0 663000 -823.97268 -823.97268 0.41217017 0.74140599 1.3880417 -0.89293716 -823.97268 0 663100 -823.97268 -823.97268 -0.15853021 0.43816614 -0.77830195 -0.13545481 -823.97268 0 663200 -823.97268 -823.97268 0.014161722 0.10287834 -0.011057579 -0.049335597 -823.97268 0 663300 -823.97268 -823.97268 0.030097968 0.065370754 0.011745802 0.013177347 -823.97268 0 663400 -823.97268 -823.97268 0.00097413485 0.0063520271 -0.001651462 -0.0017781605 -823.97268 0 663500 -823.97268 -823.97268 0.00037930112 0.0004529368 0.00023008184 0.00045488473 -823.97268 0 663600 -823.97268 -823.97268 2.0092414e-08 -1.3221468e-06 -3.4218738e-06 4.8042978e-06 -823.97268 0 663689 -823.97268 -823.97268 -1.0803597e-07 -9.6485726e-08 -8.9302018e-08 -1.3832016e-07 -823.97268 0 Loop time of 1.60621 on 1 procs for 981 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 = -823.970690568 -823.972677457 -823.972677457 Force two-norm initial, final = 1.60696 2.25469e-10 Force max component initial, final = 1.5449 1.63006e-10 Final line search alpha, max atom move = 1 1.63006e-10 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2479 | 1.2479 | 1.2479 | 0.0 | 77.69 Neigh | 0.13912 | 0.13912 | 0.13912 | 0.0 | 8.66 Comm | 0.069727 | 0.069727 | 0.069727 | 0.0 | 4.34 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.06 Other | | 0.1482 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 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 : 663689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663689 -824.11896 -824.11896 -669.31162 229.33641 -72.208778 -2165.0625 -824.11896 0 663700 -824.1233 -824.1233 -280.25528 -772.55346 -431.98037 363.768 -824.1233 0 663800 -824.12442 -824.12442 -82.404322 -47.567318 -121.46881 -78.176832 -824.12442 0 663900 -824.12446 -824.12446 -1.5196894 1.0343168 -7.4155245 1.8221394 -824.12446 0 664000 -824.12446 -824.12446 0.21525513 0.92780956 -1.6480776 1.3660335 -824.12446 0 664100 -824.12446 -824.12446 -0.72319361 0.099410669 -0.027746215 -2.2412453 -824.12446 0 664200 -824.12446 -824.12446 0.24451378 0.25478404 0.31043917 0.16831812 -824.12446 0 664300 -824.12446 -824.12446 0.018423351 -0.0046754246 -0.022350665 0.082296144 -824.12446 0 664400 -824.12446 -824.12446 -0.00080264369 0.00248962 0.0024068823 -0.0073044334 -824.12446 0 664500 -824.12446 -824.12446 -1.4541068e-05 7.2894538e-05 5.1476311e-05 -0.00016799405 -824.12446 0 664600 -824.12446 -824.12446 -4.8903398e-08 7.2490431e-08 -1.6610395e-07 -5.3096675e-08 -824.12446 0 664700 -824.12446 -824.12446 -6.7147419e-08 1.4696011e-08 -1.347442e-08 -2.0266385e-07 -824.12446 0 664720 -824.12446 -824.12446 -3.354203e-08 -3.7392024e-08 -1.2837561e-08 -5.0396504e-08 -824.12446 0 Loop time of 1.66284 on 1 procs for 1031 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 = -824.118961049 -824.124462663 -824.124462663 Force two-norm initial, final = 2.65321 1.25054e-10 Force max component initial, final = 2.55119 5.93845e-11 Final line search alpha, max atom move = 1 5.93845e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.262 | 1.262 | 1.262 | 0.0 | 75.90 Neigh | 0.18763 | 0.18763 | 0.18763 | 0.0 | 11.28 Comm | 0.062424 | 0.062424 | 0.062424 | 0.0 | 3.75 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.06 Other | | 0.1494 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664720 -824.32811 -824.32811 -950.45781 255.63461 -110.49412 -2996.5139 -824.32811 0 664800 -824.33864 -824.33864 207.385 279.02414 145.16448 197.96637 -824.33864 0 664900 -824.33883 -824.33883 33.950077 45.197384 24.984871 31.667976 -824.33883 0 665000 -824.33887 -824.33887 -6.310577 -34.731234 -1.6503938 17.449897 -824.33887 0 665100 -824.33887 -824.33887 0.38598812 2.8761051 1.226988 -2.9451288 -824.33887 0 665200 -824.33887 -824.33887 -0.034252151 0.021678165 -0.21990412 0.095469503 -824.33887 0 665300 -824.33887 -824.33887 -0.089786444 -0.29060045 -0.13938605 0.16062717 -824.33887 0 665400 -824.33887 -824.33887 0.034885721 0.19372858 0.077120881 -0.1661923 -824.33887 0 665500 -824.33887 -824.33887 0.020581353 0.28665916 -0.017045952 -0.20786915 -824.33887 0 665600 -824.33887 -824.33887 5.8678821e-05 -0.00010033661 -0.0016382424 0.0019146155 -824.33887 0 665700 -824.33887 -824.33887 -7.1167229e-07 5.59911e-07 -6.2686311e-06 3.5737033e-06 -824.33887 0 665800 -824.33887 -824.33887 -4.3000353e-08 4.4681985e-08 -1.5522016e-07 -1.846288e-08 -824.33887 0 665844 -824.33887 -824.33887 -8.7933703e-09 -3.7332353e-09 -2.1360897e-08 -1.2859787e-09 -824.33887 0 Loop time of 1.7517 on 1 procs for 1124 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 = -824.328106973 -824.338866915 -824.338866915 Force two-norm initial, final = 3.6663 2.70465e-11 Force max component initial, final = 3.53031 2.51605e-11 Final line search alpha, max atom move = 1 2.51605e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3517 | 1.3517 | 1.3517 | 0.0 | 77.16 Neigh | 0.17547 | 0.17547 | 0.17547 | 0.0 | 10.02 Comm | 0.065151 | 0.065151 | 0.065151 | 0.0 | 3.72 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0010815 | 0.0010815 | 0.0010815 | 0.0 | 0.06 Other | | 0.158 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 Neighbor list builds = 182 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665844 -824.60025 -824.60025 -1211.2592 316.75334 -149.82834 -3800.7026 -824.60025 0 665900 -824.61735 -824.61735 48.225504 -178.59458 -31.56989 354.84098 -824.61735 0 666000 -824.61789 -824.61789 -26.505819 -55.002283 -32.80121 8.2860374 -824.61789 0 666100 -824.61793 -824.61793 -2.880679 -3.6004976 -2.8343425 -2.2071969 -824.61793 0 666200 -824.61794 -824.61794 -0.32438621 -3.1282544 -0.55571553 2.7108113 -824.61794 0 666300 -824.61794 -824.61794 1.6899328 1.4269774 1.5387212 2.1040997 -824.61794 0 666400 -824.61794 -824.61794 0.67700534 1.0939743 0.46473713 0.47230456 -824.61794 0 666500 -824.61794 -824.61794 0.043560646 -0.14320387 -0.50247758 0.77636339 -824.61794 0 666600 -824.61794 -824.61794 0.05312517 -0.033764205 0.59079512 -0.39765541 -824.61794 0 666700 -824.61794 -824.61794 0.0034862745 0.0033287461 0.0041216644 0.003008413 -824.61794 0 666800 -824.61794 -824.61794 1.9927306e-05 2.0058127e-05 2.4835945e-05 1.4887846e-05 -824.61794 0 666875 -824.61794 -824.61794 -7.8030339e-06 -2.6619848e-06 -1.3191749e-05 -7.5553684e-06 -824.61794 0 Loop time of 1.73129 on 1 procs for 1031 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 = -824.600251901 -824.617938495 -824.617938495 Force two-norm initial, final = 4.65067 1.82334e-08 Force max component initial, final = 4.47665 1.55335e-08 Final line search alpha, max atom move = 1 1.55335e-08 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2767 | 1.2767 | 1.2767 | 0.0 | 73.74 Neigh | 0.23341 | 0.23341 | 0.23341 | 0.0 | 13.48 Comm | 0.066506 | 0.066506 | 0.066506 | 0.0 | 3.84 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.06 Other | | 0.1535 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 230 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666875 -824.93703 -824.93703 -1460.2239 349.81017 -162.17174 -4568.3103 -824.93703 0 666900 -824.95972 -824.95972 -376.81499 -25.596244 -40.344625 -1064.5041 -824.95972 0 667000 -824.96294 -824.96294 94.434735 -93.721401 132.07613 244.94948 -824.96294 0 667100 -824.96316 -824.96316 -3.4876739 -8.268986 -2.2065576 0.012521856 -824.96316 0 667200 -824.96316 -824.96316 -0.45161689 -12.87373 1.768474 9.7504053 -824.96316 0 667300 -824.96316 -824.96316 -0.24608751 -0.3819723 -0.11361345 -0.2426768 -824.96316 0 667400 -824.96316 -824.96316 0.005508373 0.0031149196 0.016221079 -0.0028108791 -824.96316 0 667500 -824.96316 -824.96316 0.0015130796 -0.012639874 0.023115215 -0.0059361028 -824.96316 0 667600 -824.96316 -824.96316 0.0033566665 0.0034514688 0.0033282039 0.0032903267 -824.96316 0 667700 -824.96316 -824.96316 -7.0015152e-08 -1.2756613e-07 -3.5715753e-07 2.746782e-07 -824.96316 0 667708 -824.96316 -824.96316 8.2613105e-09 -3.2666208e-08 -8.341954e-08 1.4086968e-07 -824.96316 0 Loop time of 1.42218 on 1 procs for 833 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.937034076 -824.963158729 -824.963158729 Force two-norm initial, final = 5.58755 2.37145e-10 Force max component initial, final = 5.37908 1.65872e-10 Final line search alpha, max atom move = 1 1.65872e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 73.04 Neigh | 0.20921 | 0.20921 | 0.20921 | 0.0 | 14.71 Comm | 0.053387 | 0.053387 | 0.053387 | 0.0 | 3.75 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.05 Other | | 0.1198 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 206 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667708 -825.33922 -825.33922 -1725.7446 340.4817 -223.43454 -5294.2809 -825.33922 0 667800 -825.3749 -825.3749 -12.672369 -7.3982015 -8.7141899 -21.904716 -825.3749 0 667900 -825.3751 -825.3751 -1.8032446 -0.61834674 -2.2262337 -2.5651535 -825.3751 0 668000 -825.3751 -825.3751 0.44085762 11.024252 -12.941296 3.2396169 -825.3751 0 668100 -825.3751 -825.3751 -0.041268627 0.027170229 -0.014709482 -0.13626663 -825.3751 0 668200 -825.3751 -825.3751 -0.92112851 -1.6532007 -0.10999138 -1.0001934 -825.3751 0 668300 -825.3751 -825.3751 -0.00044206548 0.00025271579 -0.00079484649 -0.00078406576 -825.3751 0 668400 -825.3751 -825.3751 0.00087972941 0.00069884856 0.00066768208 0.0012726576 -825.3751 0 668500 -825.3751 -825.3751 -9.1436888e-08 -9.0346229e-08 -8.5373142e-08 -9.8591293e-08 -825.3751 0 668570 -825.3751 -825.3751 1.5905332e-07 2.4004484e-07 8.0132531e-08 1.5698259e-07 -825.3751 0 Loop time of 1.80166 on 1 procs for 862 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 = -825.339215155 -825.375103221 -825.375103221 Force two-norm initial, final = 6.47261 3.73528e-10 Force max component initial, final = 6.23154 2.82398e-10 Final line search alpha, max atom move = 1 2.82398e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3654 | 1.3654 | 1.3654 | 0.0 | 75.79 Neigh | 0.1836 | 0.1836 | 0.1836 | 0.0 | 10.19 Comm | 0.078562 | 0.078562 | 0.078562 | 0.0 | 4.36 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.05 Other | | 0.173 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668570 -825.80431 -825.80431 -1932.0736 332.772 -204.25872 -5924.7339 -825.80431 0 668600 -825.84657 -825.84657 -36.437307 82.252573 -402.08014 210.51564 -825.84657 0 668700 -825.85001 -825.85001 -88.802611 -96.169157 -66.37822 -103.86046 -825.85001 0 668800 -825.85006 -825.85006 3.1265377 3.4977483 3.1327319 2.7491329 -825.85006 0 668900 -825.85007 -825.85007 -0.33749556 -0.21841871 -0.70025369 -0.093814292 -825.85007 0 669000 -825.85007 -825.85007 -0.007847059 0.055452038 -0.089871349 0.010878134 -825.85007 0 669100 -825.85007 -825.85007 -0.061955669 -0.079171001 -0.14517696 0.03848095 -825.85007 0 669200 -825.85007 -825.85007 7.8052911e-05 -0.0022083628 -0.0036941298 0.0061366514 -825.85007 0 669300 -825.85007 -825.85007 2.1300842e-07 1.7048495e-06 -3.7189812e-06 2.6531569e-06 -825.85007 0 669400 -825.85007 -825.85007 -1.6869161e-08 -6.482358e-08 -2.1638453e-08 3.5854549e-08 -825.85007 0 669402 -825.85007 -825.85007 4.1008271e-08 4.1509882e-08 8.3549427e-08 -2.0344946e-09 -825.85007 0 Loop time of 1.39987 on 1 procs for 832 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 = -825.804310244 -825.850067891 -825.850067891 Force two-norm initial, final = 7.23878 1.15319e-10 Force max component initial, final = 6.97052 9.82544e-11 Final line search alpha, max atom move = 1 9.82544e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0373 | 1.0373 | 1.0373 | 0.0 | 74.10 Neigh | 0.18644 | 0.18644 | 0.18644 | 0.0 | 13.32 Comm | 0.053304 | 0.053304 | 0.053304 | 0.0 | 3.81 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.06 Other | | 0.1217 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 174 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669402 -826.32263 -826.32263 -2088.2495 248.29562 -183.986 -6329.0582 -826.32263 0 669500 -826.37578 -826.37578 -14.567072 14.160239 -18.294506 -39.566947 -826.37578 0 669600 -826.37609 -826.37609 -12.210791 -72.302862 4.1624704 31.508018 -826.37609 0 669700 -826.37619 -826.37619 -1.8876957 -2.1746579 -0.46147707 -3.0269522 -826.37619 0 669800 -826.37619 -826.37619 -0.39107495 -0.29500397 -0.79213337 -0.086087523 -826.37619 0 669900 -826.37619 -826.37619 -0.025285136 0.027148817 0.0022840328 -0.10528826 -826.37619 0 670000 -826.37619 -826.37619 -0.0086145527 -0.033126146 0.011185585 -0.0039030973 -826.37619 0 670100 -826.37619 -826.37619 -0.0013183367 -0.00079087696 -0.0045651386 0.0014010055 -826.37619 0 670200 -826.37619 -826.37619 2.4870191e-07 4.7414344e-07 3.2262156e-07 -5.0659251e-08 -826.37619 0 670259 -826.37619 -826.37619 2.4222389e-08 1.0274544e-07 7.1911099e-09 -3.7269383e-08 -826.37619 0 Loop time of 1.44243 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 = -826.322626894 -826.37618661 -826.37618661 Force two-norm initial, final = 7.7317 1.47797e-10 Force max component initial, final = 7.44258 1.20748e-10 Final line search alpha, max atom move = 1 1.20748e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 74.60 Neigh | 0.18152 | 0.18152 | 0.18152 | 0.0 | 12.58 Comm | 0.054624 | 0.054624 | 0.054624 | 0.0 | 3.79 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.06 Other | | 0.1292 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670259 -826.87134 -826.87134 -2162.0763 123.48037 -143.44533 -6466.2639 -826.87134 0 670300 -826.9244 -826.9244 -535.23637 -861.7399 -714.0935 -29.875715 -826.9244 0 670400 -826.92829 -826.92829 13.297102 -17.363779 42.445336 14.80975 -826.92829 0 670500 -826.92834 -826.92834 -4.1414756 -18.268855 0.92884299 4.9155848 -826.92834 0 670600 -826.92835 -826.92835 2.7382426 -10.266678 12.324489 6.156917 -826.92835 0 670700 -826.92835 -826.92835 -0.37237579 0.45384843 -0.65090688 -0.92006893 -826.92835 0 670800 -826.92835 -826.92835 0.19336661 0.076200527 0.29838637 0.20551294 -826.92835 0 670900 -826.92835 -826.92835 0.11974318 0.86080182 -0.67032968 0.16875739 -826.92835 0 671000 -826.92835 -826.92835 0.018738903 0.037199347 0.013195761 0.0058216019 -826.92835 0 671100 -826.92835 -826.92835 -0.0013883373 -0.0010810371 -0.0053674399 0.002283465 -826.92835 0 671163 -826.92835 -826.92835 0.001997074 -0.023617158 0.04103223 -0.01142385 -826.92835 0 Loop time of 1.51623 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.871340466 -826.928347509 -826.928347509 Force two-norm initial, final = 7.89775 5.90386e-05 Force max component initial, final = 7.60003 4.82047e-05 Final line search alpha, max atom move = 1 4.82047e-05 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1136 | 1.1136 | 1.1136 | 0.0 | 73.45 Neigh | 0.21321 | 0.21321 | 0.21321 | 0.0 | 14.06 Comm | 0.057441 | 0.057441 | 0.057441 | 0.0 | 3.79 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Other | | 0.1309 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 210 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671163 -827.41111 -827.41111 -2089.5925 -52.125019 -58.843319 -6157.8092 -827.41111 0 671200 -827.45913 -827.45913 704.5702 -246.67845 689.16314 1671.2259 -827.45913 0 671300 -827.46317 -827.46317 26.328755 29.286416 8.261642 41.438206 -827.46317 0 671400 -827.46326 -827.46326 -4.2472127 -1.692442 -3.6010094 -7.4481865 -827.46326 0 671500 -827.46326 -827.46326 -9.4132536 -12.04302 -8.131416 -8.0653244 -827.46326 0 671600 -827.46326 -827.46326 0.83361891 1.7741823 0.7819151 -0.055240678 -827.46326 0 671700 -827.46326 -827.46326 0.0061482953 -0.013253232 0.020078091 0.011620027 -827.46326 0 671800 -827.46326 -827.46326 6.3694605e-05 0.00013981423 9.2026125e-05 -4.0756539e-05 -827.46326 0 671839 -827.46326 -827.46326 -9.1822851e-06 -6.932304e-06 -8.8232477e-06 -1.1791304e-05 -827.46326 0 Loop time of 1.17957 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 = -827.411111785 -827.463263342 -827.463263342 Force two-norm initial, final = 7.52146 2.62898e-08 Force max component initial, final = 7.23378 1.38527e-08 Final line search alpha, max atom move = 1 1.38527e-08 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.827 | 0.827 | 0.827 | 0.0 | 70.11 Neigh | 0.20904 | 0.20904 | 0.20904 | 0.0 | 17.72 Comm | 0.045499 | 0.045499 | 0.045499 | 0.0 | 3.86 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.09721 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 206 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671839 -827.87946 -827.87946 -1785.5019 -283.92185 118.40988 -5190.9938 -827.87946 0 671900 -827.91475 -827.91475 -269.83123 -531.8615 -517.95508 240.32288 -827.91475 0 672000 -827.91637 -827.91637 15.448724 86.14472 -0.68726689 -39.111281 -827.91637 0 672100 -827.9164 -827.9164 7.4877729 11.412215 4.0676324 6.9834711 -827.9164 0 672200 -827.9164 -827.9164 -0.80137926 -0.51250302 -0.63052031 -1.2611145 -827.9164 0 672300 -827.9164 -827.9164 -0.034176951 -0.047596417 -0.070304621 0.015370184 -827.9164 0 672400 -827.9164 -827.9164 0.04176763 0.0024258132 0.055235745 0.067641332 -827.9164 0 672500 -827.9164 -827.9164 -0.00035164416 -0.00061737078 -0.00063367161 0.00019610992 -827.9164 0 672600 -827.9164 -827.9164 8.0708773e-05 0.00014725647 3.327501e-05 6.1594839e-05 -827.9164 0 672670 -827.9164 -827.9164 1.1886376e-07 2.8525434e-08 2.0140554e-07 1.2666029e-07 -827.9164 0 Loop time of 1.35603 on 1 procs for 831 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 = -827.879455793 -827.916404491 -827.916404491 Force two-norm initial, final = 6.35244 3.49816e-10 Force max component initial, final = 6.09514 2.36396e-10 Final line search alpha, max atom move = 1 2.36396e-10 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0038 | 1.0038 | 1.0038 | 0.0 | 74.03 Neigh | 0.18433 | 0.18433 | 0.18433 | 0.0 | 13.59 Comm | 0.051353 | 0.051353 | 0.051353 | 0.0 | 3.79 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.06 Other | | 0.1156 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 191 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672670 -828.1974 -828.1974 -1174.7954 -516.83455 365.95772 -3373.5094 -828.1974 0 672700 -828.21189 -828.21189 90.383865 55.484486 111.2857 104.38141 -828.21189 0 672800 -828.21297 -828.21297 -3.0038097 -22.607203 -84.725824 98.321598 -828.21297 0 672900 -828.21298 -828.21298 -1.21868 -0.5053348 -8.2042389 5.0535337 -828.21298 0 673000 -828.21298 -828.21298 -0.28364974 -0.36677926 -0.44746658 -0.036703379 -828.21298 0 673072 -828.21298 -828.21298 -0.031451197 -0.02026614 -0.033029339 -0.041058113 -828.21298 0 Loop time of 0.7758 on 1 procs for 402 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 = -828.19740455 -828.212978024 -828.212978024 Force two-norm initial, final = 4.19428 6.67975e-05 Force max component initial, final = 3.95954 4.81935e-05 Final line search alpha, max atom move = 1 4.81935e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5231 | 0.5231 | 0.5231 | 0.0 | 67.43 Neigh | 0.1424 | 0.1424 | 0.1424 | 0.0 | 18.36 Comm | 0.041389 | 0.041389 | 0.041389 | 0.0 | 5.33 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.05 Other | | 0.06843 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673072 -828.2984 -828.2984 -375.78356 -744.17066 609.22826 -992.40827 -828.2984 0 673100 -828.29962 -828.29962 16.938808 5.72214 26.545938 18.548347 -828.29962 0 673200 -828.29975 -828.29975 17.326878 12.083903 38.121687 1.7750438 -828.29975 0 673300 -828.29975 -828.29975 -1.9117108 -1.2052888 -0.9727925 -3.5570511 -828.29975 0 673400 -828.29975 -828.29975 -0.086420718 -0.16320633 -0.18034466 0.084288832 -828.29975 0 673500 -828.29975 -828.29975 -0.033207876 -0.12917172 0.11309383 -0.083545738 -828.29975 0 673600 -828.29975 -828.29975 -0.00054425718 7.1918273e-07 -0.0016301508 -3.3398814e-06 -828.29975 0 673700 -828.29975 -828.29975 -0.00041609934 -2.0791027e-05 -0.00067575298 -0.00055175402 -828.29975 0 673800 -828.29975 -828.29975 1.4961592e-05 1.4246831e-05 1.5275053e-05 1.5362891e-05 -828.29975 0 673856 -828.29975 -828.29975 3.3246251e-08 -1.9652078e-09 5.2350585e-08 4.9353376e-08 -828.29975 0 Loop time of 1.38577 on 1 procs for 784 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 = -828.298400792 -828.299750047 -828.299750047 Force two-norm initial, final = 1.65785 1.02262e-10 Force max component initial, final = 1.16453 6.14201e-11 Final line search alpha, max atom move = 1 6.14201e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0339 | 1.0339 | 1.0339 | 0.0 | 74.61 Neigh | 0.18062 | 0.18062 | 0.18062 | 0.0 | 13.03 Comm | 0.04861 | 0.04861 | 0.04861 | 0.0 | 3.51 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.1217 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 128 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 : 673856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673856 -828.17372 -828.17372 490.97791 -932.12157 865.63903 1539.4163 -828.17372 0 673900 -828.17665 -828.17665 0.69637846 14.685945 10.262188 -22.858998 -828.17665 0 674000 -828.17685 -828.17685 2.0372521 0.66338894 1.3318905 4.1164769 -828.17685 0 674100 -828.17685 -828.17685 -0.66400454 -0.42971501 -0.80359005 -0.75870854 -828.17685 0 674200 -828.17685 -828.17685 0.92798189 0.47816054 0.72329353 1.5824916 -828.17685 0 674300 -828.17685 -828.17685 -0.10418901 -0.061117985 -0.40915879 0.15770974 -828.17685 0 674400 -828.17685 -828.17685 -0.012627149 -0.020028362 0.04603578 -0.063888864 -828.17685 0 674500 -828.17685 -828.17685 -6.179113e-06 0.00039506477 4.5044409e-05 -0.00045864652 -828.17685 0 674600 -828.17685 -828.17685 -1.1479446e-05 -0.00024681421 -3.8768176e-06 0.00021625269 -828.17685 0 674700 -828.17685 -828.17685 2.9495957e-08 3.330241e-08 2.4362938e-08 3.0822522e-08 -828.17685 0 674755 -828.17685 -828.17685 1.703265e-08 5.0270216e-08 2.1807086e-09 -1.3529746e-09 -828.17685 0 Loop time of 1.55562 on 1 procs for 899 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 = -828.173720739 -828.176853065 -828.176853065 Force two-norm initial, final = 2.40401 6.7728e-11 Force max component initial, final = 1.80627 5.8999e-11 Final line search alpha, max atom move = 1 5.8999e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 78.72 Neigh | 0.11994 | 0.11994 | 0.11994 | 0.0 | 7.71 Comm | 0.057767 | 0.057767 | 0.057767 | 0.0 | 3.71 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.1521 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 110 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 : 674755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674755 -827.87978 -827.87978 1205.106 -1003.4104 1028.5527 3590.1757 -827.87978 0 674800 -827.89462 -827.89462 12.6855 35.332148 -73.62796 76.352313 -827.89462 0 674900 -827.89543 -827.89543 -8.1176498 61.131739 -56.278174 -29.206514 -827.89543 0 675000 -827.89544 -827.89544 0.4971615 0.52793245 0.46609471 0.49745735 -827.89544 0 675100 -827.89544 -827.89544 -0.067470106 0.34644581 -0.34763583 -0.2012203 -827.89544 0 675200 -827.89544 -827.89544 -0.045632528 -0.023362534 -0.066361659 -0.047173391 -827.89544 0 675218 -827.89544 -827.89544 0.0030046183 -0.0022300587 0.0068098984 0.0044340151 -827.89544 0 Loop time of 0.879122 on 1 procs for 463 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 = -827.879780605 -827.895442129 -827.895442129 Force two-norm initial, final = 4.70656 1.16779e-05 Force max component initial, final = 4.21291 7.992e-06 Final line search alpha, max atom move = 1 7.992e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61418 | 0.61418 | 0.61418 | 0.0 | 69.86 Neigh | 0.15994 | 0.15994 | 0.15994 | 0.0 | 18.19 Comm | 0.034182 | 0.034182 | 0.034182 | 0.0 | 3.89 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.05 Other | | 0.07023 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675218 -827.50137 -827.50137 1673.4266 -948.98732 1070.2815 4898.9855 -827.50137 0 675300 -827.52794 -827.52794 -52.570605 -83.25391 -14.63144 -59.826464 -827.52794 0 675400 -827.5285 -827.5285 -9.1467366 -14.383833 -15.674028 2.6176504 -827.5285 0 675500 -827.52851 -827.52851 2.6434704 5.9422102 -1.315388 3.3035889 -827.52851 0 675600 -827.52851 -827.52851 0.26681894 0.39882633 0.22669607 0.17493443 -827.52851 0 675700 -827.52851 -827.52851 0.023171317 -0.48739313 -0.013279749 0.57018683 -827.52851 0 675800 -827.52851 -827.52851 -0.46584538 -0.73430647 0.032327471 -0.69555715 -827.52851 0 675900 -827.52851 -827.52851 -0.007369931 0.3374988 -0.2041387 -0.15546989 -827.52851 0 676000 -827.52851 -827.52851 -0.059498012 -0.057043294 -0.046804562 -0.074646179 -827.52851 0 676100 -827.52851 -827.52851 -6.1461261e-05 -3.8230954e-05 -3.5241178e-05 -0.00011091165 -827.52851 0 676200 -827.52851 -827.52851 -6.4517066e-08 1.1997962e-07 7.1921357e-08 -3.8545217e-07 -827.52851 0 676300 -827.52851 -827.52851 -1.0331426e-07 -1.4696886e-07 -4.0507711e-08 -1.224662e-07 -827.52851 0 676308 -827.52851 -827.52851 2.9497935e-09 -1.6288414e-09 4.638394e-09 5.839828e-09 -827.52851 0 Loop time of 1.79358 on 1 procs for 1090 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 = -827.501369002 -827.528508786 -827.528508786 Force two-norm initial, final = 6.21677 2.25075e-11 Force max component initial, final = 5.75005 6.85387e-12 Final line search alpha, max atom move = 1 6.85387e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3932 | 1.3932 | 1.3932 | 0.0 | 77.68 Neigh | 0.15904 | 0.15904 | 0.15904 | 0.0 | 8.87 Comm | 0.067455 | 0.067455 | 0.067455 | 0.0 | 3.76 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.06 Other | | 0.1725 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 Neighbor list builds = 153 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676308 -827.10701 -827.10701 1785.6204 -899.03028 1008.5352 5247.3561 -827.10701 0 676400 -827.1374 -827.1374 129.97297 135.32105 240.41718 14.180693 -827.1374 0 676500 -827.13786 -827.13786 3.7246903 3.3695999 3.2095344 4.5949365 -827.13786 0 676600 -827.13787 -827.13787 -7.9522657 -1.2495081 -8.8106503 -13.796639 -827.13787 0 676700 -827.13787 -827.13787 -0.67072233 -0.40049992 -1.059263 -0.55240409 -827.13787 0 676800 -827.13787 -827.13787 -0.087536536 0.23427502 -0.19040242 -0.30648221 -827.13787 0 676900 -827.13787 -827.13787 -0.0011471284 -0.0040192336 -0.017570962 0.01814881 -827.13787 0 677000 -827.13787 -827.13787 0.00058073088 0.00043481373 0.00062334464 0.00068403427 -827.13787 0 677100 -827.13787 -827.13787 -1.0458715e-06 -1.4318078e-06 -2.3329923e-06 6.271858e-07 -827.13787 0 677166 -827.13787 -827.13787 -4.854393e-08 -3.5190456e-07 5.1450839e-08 1.5482193e-07 -827.13787 0 Loop time of 1.60543 on 1 procs for 858 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 = -827.107005922 -827.13786988 -827.13786988 Force two-norm initial, final = 6.60726 4.56992e-10 Force max component initial, final = 6.16088 4.13366e-10 Final line search alpha, max atom move = 1 4.13366e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1497 | 1.1497 | 1.1497 | 0.0 | 71.61 Neigh | 0.22826 | 0.22826 | 0.22826 | 0.0 | 14.22 Comm | 0.059393 | 0.059393 | 0.059393 | 0.0 | 3.70 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.06 Other | | 0.1669 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 Neighbor list builds = 169 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677166 -826.73899 -826.73899 1727.5037 -801.16432 883.16062 5100.5148 -826.73899 0 677200 -826.76536 -826.76536 -396.76394 -1007.0146 -469.44988 286.17263 -826.76536 0 677300 -826.76728 -826.76728 28.675112 -7.0280062 113.81866 -20.765314 -826.76728 0 677400 -826.76732 -826.76732 -1.91123 -11.518136 18.81202 -13.027574 -826.76732 0 677500 -826.76733 -826.76733 0.56826377 -1.9342546 2.0264477 1.6125982 -826.76733 0 677600 -826.76733 -826.76733 -0.062075247 -0.06891772 -0.058036512 -0.05927151 -826.76733 0 677700 -826.76733 -826.76733 0.047145031 0.044655593 0.034238258 0.062541241 -826.76733 0 677800 -826.76733 -826.76733 -0.0019354849 -0.001719816 -0.00083771473 -0.0032489241 -826.76733 0 677900 -826.76733 -826.76733 1.6798285e-05 0.00016966382 0.00011119786 -0.00023046682 -826.76733 0 677996 -826.76733 -826.76733 4.6412584e-08 6.0955499e-08 4.8725282e-08 2.955697e-08 -826.76733 0 Loop time of 1.3968 on 1 procs for 830 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.738985912 -826.767327831 -826.767327831 Force two-norm initial, final = 6.38266 2.15608e-10 Force max component initial, final = 5.99054 7.16238e-11 Final line search alpha, max atom move = 1 7.16238e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0312 | 1.0312 | 1.0312 | 0.0 | 73.83 Neigh | 0.18336 | 0.18336 | 0.18336 | 0.0 | 13.13 Comm | 0.052111 | 0.052111 | 0.052111 | 0.0 | 3.73 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1291 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 Neighbor list builds = 175 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677996 -826.4195 -826.4195 1513.4669 -668.7404 742.79841 4466.3427 -826.4195 0 678000 -826.42544 -826.42544 -3537.4028 -5555.95 -5716.5782 660.31983 -826.42544 0 678100 -826.44143 -826.44143 -61.970978 -83.592672 -14.43644 -87.883823 -826.44143 0 678200 -826.44151 -826.44151 24.520775 29.536449 23.041338 20.984538 -826.44151 0 678300 -826.44151 -826.44151 -4.2066853 -3.8897551 -8.9761703 0.24586937 -826.44151 0 678400 -826.44152 -826.44152 1.7165629 1.4640406 1.1942507 2.4913975 -826.44152 0 678500 -826.44152 -826.44152 0.21855133 0.78931286 0.25807607 -0.39173495 -826.44152 0 678600 -826.44152 -826.44152 1.8366458 1.3126698 2.983056 1.2142117 -826.44152 0 678618 -826.44152 -826.44152 -0.074225186 0.19937835 -0.0063597665 -0.41569414 -826.44152 0 Loop time of 1.2204 on 1 procs for 622 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 = -826.419495292 -826.441515674 -826.441515674 Force two-norm initial, final = 5.57999 0.000562256 Force max component initial, final = 5.24749 0.000488383 Final line search alpha, max atom move = 1 0.000488383 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85572 | 0.85572 | 0.85572 | 0.0 | 70.12 Neigh | 0.20681 | 0.20681 | 0.20681 | 0.0 | 16.95 Comm | 0.047868 | 0.047868 | 0.047868 | 0.0 | 3.92 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.05 Other | | 0.1092 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59575 ave 59575 max 59575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59575 Ave neighs/atom = 513.578 Neighbor list builds = 193 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 678618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678618 -826.15911 -826.15911 1248.111 -527.55947 587.5986 3684.2938 -826.15911 0 678700 -826.17385 -826.17385 -5.2867403 -221.92181 554.33226 -348.27067 -826.17385 0 678800 -826.1741 -826.1741 -46.378606 -54.355524 -0.21065301 -84.569642 -826.1741 0 678900 -826.17412 -826.17412 1.3635759 3.6031186 -0.55229219 1.0399013 -826.17412 0 679000 -826.17412 -826.17412 -0.058855193 -0.028784462 -0.21945747 0.071676355 -826.17412 0 679100 -826.17412 -826.17412 -0.15764555 -0.26897446 -0.10970578 -0.094256396 -826.17412 0 679200 -826.17412 -826.17412 0.00030584282 0.034879182 -0.062867664 0.028906011 -826.17412 0 679233 -826.17412 -826.17412 0.092972262 0.13690121 0.05876906 0.083246517 -826.17412 0 Loop time of 1.13054 on 1 procs for 615 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 = -826.159110143 -826.174123139 -826.174123139 Force two-norm initial, final = 4.59271 0.000231462 Force max component initial, final = 4.32999 0.000160944 Final line search alpha, max atom move = 1 0.000160944 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78279 | 0.78279 | 0.78279 | 0.0 | 69.24 Neigh | 0.20626 | 0.20626 | 0.20626 | 0.0 | 18.24 Comm | 0.045973 | 0.045973 | 0.045973 | 0.0 | 4.07 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.06 Other | | 0.0947 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 203 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679233 -825.96251 -825.96251 951.5541 -397.86875 442.1032 2810.4278 -825.96251 0 679300 -825.97097 -825.97097 -65.617658 -19.344387 -54.672181 -122.83641 -825.97097 0 679400 -825.97124 -825.97124 1.5592813 -12.532072 18.739065 -1.5291491 -825.97124 0 679500 -825.97124 -825.97124 -3.9434371 -6.7809713 -6.0294231 0.98008299 -825.97124 0 679600 -825.97124 -825.97124 0.026563269 -0.073242197 0.047473329 0.10545867 -825.97124 0 679700 -825.97124 -825.97124 -0.00019723412 0.0017945055 0.0021047595 -0.0044909674 -825.97124 0 679800 -825.97124 -825.97124 -0.00070998711 -0.00091919486 0.00095147498 -0.0021622414 -825.97124 0 679900 -825.97124 -825.97124 -8.7205553e-06 -9.8607783e-06 -2.4417155e-06 -1.3859172e-05 -825.97124 0 680000 -825.97124 -825.97124 -2.0743416e-07 -8.4066295e-08 -4.4144188e-07 -9.6794299e-08 -825.97124 0 680008 -825.97124 -825.97124 4.1038187e-07 -2.1332844e-07 4.2951763e-07 1.0149564e-06 -825.97124 0 Loop time of 1.26629 on 1 procs for 775 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 = -825.962511042 -825.971239059 -825.971239059 Force two-norm initial, final = 3.49924 1.32674e-09 Force max component initial, final = 3.30383 1.19313e-09 Final line search alpha, max atom move = 1 1.19313e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95906 | 0.95906 | 0.95906 | 0.0 | 75.74 Neigh | 0.14551 | 0.14551 | 0.14551 | 0.0 | 11.49 Comm | 0.048035 | 0.048035 | 0.048035 | 0.0 | 3.79 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00080085 | 0.00080085 | 0.00080085 | 0.0 | 0.06 Other | | 0.1127 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 146 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680008 -825.83202 -825.83202 585.57141 -308.3826 266.84332 1798.2535 -825.83202 0 680100 -825.8358 -825.8358 -15.453576 -21.059836 0.51542504 -25.816318 -825.8358 0 680200 -825.83586 -825.83586 1.1900521 8.667877 4.3882551 -9.4859758 -825.83586 0 680300 -825.83586 -825.83586 1.5329657 -0.570098 3.6057506 1.5632444 -825.83586 0 680303 -825.83586 -825.83586 0.47143706 0.66114711 0.14210671 0.61105736 -825.83586 0 Loop time of 0.581554 on 1 procs for 295 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 = -825.832024104 -825.835863248 -825.835863248 Force two-norm initial, final = 2.25055 0.00113683 Force max component initial, final = 2.11439 0.000777497 Final line search alpha, max atom move = 1 0.000777497 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38789 | 0.38789 | 0.38789 | 0.0 | 66.70 Neigh | 0.12186 | 0.12186 | 0.12186 | 0.0 | 20.95 Comm | 0.023678 | 0.023678 | 0.023678 | 0.0 | 4.07 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.06 Other | | 0.0477 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680303 -825.76821 -825.76821 288.08479 -128.30653 129.75921 862.80168 -825.76821 0 680400 -825.76914 -825.76914 -7.7789883 -0.29805449 -25.879883 2.8409727 -825.76914 0 680500 -825.76914 -825.76914 1.0050815 -2.2327961 1.1768072 4.0712334 -825.76914 0 680600 -825.76914 -825.76914 0.074975594 1.7767756 -0.78721207 -0.76463676 -825.76914 0 680700 -825.76914 -825.76914 -1.4875623 -2.0927717 -1.0891176 -1.2807975 -825.76914 0 680800 -825.76914 -825.76914 -0.12604314 -0.087658471 -0.12500966 -0.1654613 -825.76914 0 680874 -825.76914 -825.76914 0.0058462621 0.00097596821 0.0041583105 0.012404508 -825.76914 0 Loop time of 0.936351 on 1 procs for 571 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 = -825.768209291 -825.769142259 -825.769142259 Force two-norm initial, final = 1.07887 2.97912e-05 Force max component initial, final = 1.01462 1.45871e-05 Final line search alpha, max atom move = 1 1.45871e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70799 | 0.70799 | 0.70799 | 0.0 | 75.61 Neigh | 0.10667 | 0.10667 | 0.10667 | 0.0 | 11.39 Comm | 0.035806 | 0.035806 | 0.035806 | 0.0 | 3.82 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.06 Other | | 0.08521 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 102 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680874 -825.77065 -825.77065 -4.4215154 1.6638267 -1.7814296 -13.146943 -825.77065 0 680900 -825.77065 -825.77065 -0.012549376 -0.67250578 1.1893595 -0.55450186 -825.77065 0 681000 -825.77065 -825.77065 -0.047578192 0.23036547 -0.34133633 -0.031763719 -825.77065 0 681100 -825.77065 -825.77065 -0.05331209 -0.099871232 -0.0070833869 -0.052981651 -825.77065 0 681200 -825.77065 -825.77065 0.023823241 0.0097633037 0.041913102 0.019793315 -825.77065 0 681300 -825.77065 -825.77065 0.0012243137 0.0014095652 0.00099153431 0.0012718415 -825.77065 0 681400 -825.77065 -825.77065 1.1358273e-07 3.1802546e-07 5.6539781e-07 -5.4267508e-07 -825.77065 0 681500 -825.77065 -825.77065 1.0464691e-08 3.5225082e-08 -1.9720468e-09 -1.8589625e-09 -825.77065 0 681600 -825.77065 -825.77065 -7.2172013e-09 -1.2521609e-08 1.131869e-08 -2.0448685e-08 -825.77065 0 681628 -825.77065 -825.77065 -1.2399106e-09 9.9935245e-10 -1.848684e-09 -2.8704004e-09 -825.77065 0 Loop time of 1.04612 on 1 procs for 754 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 = -825.770645283 -825.770645434 -825.770645434 Force two-norm initial, final = 0.0160856 1.83821e-11 Force max component initial, final = 0.0154612 5.18811e-12 Final line search alpha, max atom move = 1 5.18811e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90302 | 0.90302 | 0.90302 | 0.0 | 86.32 Neigh | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.17 Comm | 0.036407 | 0.036407 | 0.036407 | 0.0 | 3.48 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.07 Other | | 0.104 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 681628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681628 -825.83969 -825.83969 -294.93923 132.90735 -134.48538 -883.23965 -825.83969 0 681700 -825.84065 -825.84065 -13.406956 7.0809705 -29.642795 -17.659043 -825.84065 0 681800 -825.84067 -825.84067 -1.6490203 0.48075609 -4.0066331 -1.4211839 -825.84067 0 681900 -825.84067 -825.84067 -0.05322701 -0.73868081 0.90541759 -0.32641781 -825.84067 0 682000 -825.84067 -825.84067 -0.42777556 -0.55232575 -0.41715357 -0.31384736 -825.84067 0 682100 -825.84067 -825.84067 0.019421939 -0.023932444 0.028678997 0.053519263 -825.84067 0 682200 -825.84067 -825.84067 -0.00029586004 -0.0028811436 -0.0047649083 0.0067584718 -825.84067 0 682300 -825.84067 -825.84067 -2.5492632e-05 0.019260116 -0.0066852301 -0.012651364 -825.84067 0 682400 -825.84067 -825.84067 -1.6823554e-07 -3.0815207e-07 -1.4957052e-08 -1.8159751e-07 -825.84067 0 682500 -825.84067 -825.84067 -1.3926224e-07 -1.9402302e-07 -8.661667e-08 -1.3714702e-07 -825.84067 0 682523 -825.84067 -825.84067 -4.1307522e-08 -8.6984974e-08 -4.9419908e-08 1.2482316e-08 -825.84067 0 Loop time of 1.32459 on 1 procs for 895 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 = -825.839691301 -825.840665981 -825.840665981 Force two-norm initial, final = 1.10284 1.576e-10 Force max component initial, final = 1.03872 1.02289e-10 Final line search alpha, max atom move = 1 1.02289e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0672 | 1.0672 | 1.0672 | 0.0 | 80.57 Neigh | 0.081819 | 0.081819 | 0.081819 | 0.0 | 6.18 Comm | 0.049115 | 0.049115 | 0.049115 | 0.0 | 3.71 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.07 Other | | 0.1254 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 682523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682523 -825.97507 -825.97507 -580.40275 301.61886 -265.7729 -1777.0542 -825.97507 0 682600 -825.97881 -825.97881 -18.279827 -120.77396 10.709432 55.225046 -825.97881 0 682700 -825.97889 -825.97889 2.6940475 -1.4385361 4.0966138 5.4240649 -825.97889 0 682800 -825.97889 -825.97889 0.063932311 -8.1232886 0.18592044 8.129165 -825.97889 0 682900 -825.97889 -825.97889 0.00012144024 -0.075707191 0.07203122 0.0040402923 -825.97889 0 683000 -825.97889 -825.97889 -0.16747935 -0.21995177 -0.17577245 -0.10671382 -825.97889 0 683100 -825.97889 -825.97889 0.028408299 -0.01486843 0.046734258 0.053359068 -825.97889 0 683200 -825.97889 -825.97889 0.00038152859 -0.017736203 0.0052729438 0.013607845 -825.97889 0 683300 -825.97889 -825.97889 -9.5607933e-06 -1.6069272e-05 -3.2075793e-05 1.9462684e-05 -825.97889 0 683400 -825.97889 -825.97889 -7.7009626e-08 -1.9585193e-07 -1.0065002e-07 6.5473078e-08 -825.97889 0 683471 -825.97889 -825.97889 2.3917396e-08 5.9622167e-09 3.8592085e-08 2.7197885e-08 -825.97889 0 Loop time of 1.59757 on 1 procs for 948 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 = -825.975066311 -825.978889134 -825.978889134 Force two-norm initial, final = 2.21955 9.23779e-11 Force max component initial, final = 2.08973 4.53769e-11 Final line search alpha, max atom move = 1 4.53769e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.204 | 1.204 | 1.204 | 0.0 | 75.36 Neigh | 0.18281 | 0.18281 | 0.18281 | 0.0 | 11.44 Comm | 0.060951 | 0.060951 | 0.060951 | 0.0 | 3.82 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.06 Other | | 0.1486 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683471 -826.17594 -826.17594 -868.12478 365.71884 -381.80698 -2588.2862 -826.17594 0 683500 -826.18366 -826.18366 -137.65738 61.312643 -676.17812 201.89333 -826.18366 0 683600 -826.18423 -826.18423 1.9018175 50.45009 -111.8614 67.116764 -826.18423 0 683700 -826.18426 -826.18426 -0.016886353 0.39704933 -3.7671958 3.3194874 -826.18426 0 683800 -826.18427 -826.18427 0.47578024 0.9714636 -0.15749683 0.61337395 -826.18427 0 683900 -826.18427 -826.18427 -0.19304708 -0.27042873 -0.49025479 0.18154228 -826.18427 0 684000 -826.18427 -826.18427 -0.024062878 -0.00050764449 0.003747134 -0.075428123 -826.18427 0 684100 -826.18427 -826.18427 0.0031596543 0.0007980495 0.0054662619 0.0032146514 -826.18427 0 684200 -826.18427 -826.18427 2.7353922e-07 -3.2713495e-06 -7.915512e-06 1.2007479e-05 -826.18427 0 684300 -826.18427 -826.18427 -1.1113524e-07 -1.4836181e-07 -2.4265445e-07 5.7610537e-08 -826.18427 0 684325 -826.18427 -826.18427 -4.8638545e-09 1.9600262e-08 -3.6725503e-08 2.5336776e-09 -826.18427 0 Loop time of 1.58099 on 1 procs for 854 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 = -826.17593585 -826.184266278 -826.184266278 Force two-norm initial, final = 3.22046 8.31708e-11 Force max component initial, final = 3.04329 4.31737e-11 Final line search alpha, max atom move = 1 4.31737e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1934 | 1.1934 | 1.1934 | 0.0 | 75.48 Neigh | 0.17689 | 0.17689 | 0.17689 | 0.0 | 11.19 Comm | 0.05962 | 0.05962 | 0.05962 | 0.0 | 3.77 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.06 Other | | 0.1499 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684325 -826.44017 -826.44017 -1105.3296 503.4713 -489.9749 -3329.4853 -826.44017 0 684400 -826.45393 -826.45393 10.989776 -0.90316929 -6.9755643 40.848062 -826.45393 0 684500 -826.45423 -826.45423 -3.7881874 -5.45704 -2.1185889 -3.7889332 -826.45423 0 684600 -826.45424 -826.45424 -4.3700614 8.1601511 -27.277593 6.0072577 -826.45424 0 684700 -826.45424 -826.45424 -0.49101647 -0.56482978 -0.40800967 -0.50020996 -826.45424 0 684800 -826.45424 -826.45424 -0.025532998 -0.050202978 -0.075849079 0.049453064 -826.45424 0 684900 -826.45424 -826.45424 -1.0277256e-05 -0.0083315768 0.033925305 -0.02562456 -826.45424 0 684915 -826.45424 -826.45424 0.010117093 0.0016392746 -0.025450457 0.054162462 -826.45424 0 Loop time of 1.21543 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 = -826.440166487 -826.45423599 -826.45423599 Force two-norm initial, final = 4.14854 7.46471e-05 Force max component initial, final = 3.91399 6.36724e-05 Final line search alpha, max atom move = 1 6.36724e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88102 | 0.88102 | 0.88102 | 0.0 | 72.49 Neigh | 0.16629 | 0.16629 | 0.16629 | 0.0 | 13.68 Comm | 0.047356 | 0.047356 | 0.047356 | 0.0 | 3.90 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.06 Other | | 0.1198 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 684915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684915 -826.76181 -826.76181 -1350.9566 583.73342 -651.48283 -3985.1204 -826.76181 0 685000 -826.78193 -826.78193 11.314883 124.04195 37.63327 -127.73057 -826.78193 0 685100 -826.78224 -826.78224 15.792614 -3.5606986 31.207723 19.730817 -826.78224 0 685200 -826.78224 -826.78224 1.7575058 2.2738146 2.8082009 0.19050176 -826.78224 0 685300 -826.78225 -826.78225 0.24921102 0.30694393 0.052606023 0.3880831 -826.78225 0 685400 -826.78225 -826.78225 0.17750081 0.12686879 0.24534404 0.16028961 -826.78225 0 685468 -826.78225 -826.78225 0.0012722825 0.0017192162 -0.0035103069 0.0056079381 -826.78225 0 Loop time of 1.28164 on 1 procs for 553 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 = -826.761806566 -826.782245069 -826.782245069 Force two-norm initial, final = 4.97289 8.05718e-06 Force max component initial, final = 4.68353 6.59095e-06 Final line search alpha, max atom move = 1 6.59095e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8919 | 0.8919 | 0.8919 | 0.0 | 69.59 Neigh | 0.19076 | 0.19076 | 0.19076 | 0.0 | 14.88 Comm | 0.045563 | 0.045563 | 0.045563 | 0.0 | 3.56 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.05 Other | | 0.1526 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685468 -827.12865 -827.12865 -1506.4189 691.58928 -767.00405 -4443.8419 -827.12865 0 685500 -827.15237 -827.15237 -561.22362 -50.462014 -995.8432 -637.36566 -827.15237 0 685600 -827.15459 -827.15459 -76.517108 -181.09892 -34.087412 -14.364988 -827.15459 0 685700 -827.15465 -827.15465 3.6375718 3.6292461 5.0234744 2.2599948 -827.15465 0 685800 -827.15466 -827.15466 -21.77817 -25.489373 -26.994603 -12.850532 -827.15466 0 685900 -827.15466 -827.15466 -0.039620959 -0.062160768 -0.0023042702 -0.054397838 -827.15466 0 686000 -827.15466 -827.15466 -0.001369406 -0.00075788574 -0.0020365248 -0.0013138074 -827.15466 0 686100 -827.15466 -827.15466 -0.00015675526 0.00025175268 -0.00051613145 -0.000205887 -827.15466 0 686200 -827.15466 -827.15466 1.5526784e-05 1.3427831e-05 1.3799355e-05 1.9353167e-05 -827.15466 0 686300 -827.15466 -827.15466 -1.4900603e-09 3.2459736e-08 -5.0022306e-08 1.3092389e-08 -827.15466 0 686367 -827.15466 -827.15466 8.4753854e-09 7.8537543e-10 4.7793132e-09 1.9861467e-08 -827.15466 0 Loop time of 1.72761 on 1 procs for 899 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 = -827.128650709 -827.154657389 -827.154657389 Force two-norm initial, final = 5.56021 5.73297e-11 Force max component initial, final = 5.22104 2.33361e-11 Final line search alpha, max atom move = 1 2.33361e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2553 | 1.2553 | 1.2553 | 0.0 | 72.66 Neigh | 0.24657 | 0.24657 | 0.24657 | 0.0 | 14.27 Comm | 0.065817 | 0.065817 | 0.065817 | 0.0 | 3.81 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.06 Other | | 0.1586 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686367 -827.51817 -827.51817 -1555.6157 774.21921 -864.96216 -4576.1042 -827.51817 0 686400 -827.54419 -827.54419 -239.7588 -209.73144 -179.70971 -329.83525 -827.54419 0 686500 -827.54618 -827.54618 -4.0443215 -0.82767878 5.5186479 -16.823934 -827.54618 0 686600 -827.5462 -827.5462 -17.552344 -14.60447 -21.82834 -16.224221 -827.5462 0 686700 -827.5462 -827.5462 1.9084283 0.65335123 1.3998822 3.6720515 -827.5462 0 686800 -827.5462 -827.5462 -0.20164927 -0.14335805 -0.16747406 -0.29411569 -827.5462 0 686900 -827.5462 -827.5462 -0.029190016 0.014756259 0.036122397 -0.1384487 -827.5462 0 687000 -827.5462 -827.5462 0.0036664491 0.006489741 0.002327944 0.0021816622 -827.5462 0 687100 -827.5462 -827.5462 0.00051518603 0.0004383936 0.00060933714 0.00049782735 -827.5462 0 687200 -827.5462 -827.5462 1.0449931e-07 2.0386493e-07 3.5116691e-07 -2.4153392e-07 -827.5462 0 687223 -827.5462 -827.5462 9.5500464e-08 1.7650494e-07 1.4358492e-08 9.5637961e-08 -827.5462 0 Loop time of 1.417 on 1 procs for 856 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 = -827.518174744 -827.546199329 -827.546199329 Force two-norm initial, final = 5.75485 2.41535e-10 Force max component initial, final = 5.37458 2.07204e-10 Final line search alpha, max atom move = 1 2.07204e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 75.05 Neigh | 0.16615 | 0.16615 | 0.16615 | 0.0 | 11.73 Comm | 0.054657 | 0.054657 | 0.054657 | 0.0 | 3.86 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.07 Other | | 0.1316 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 142 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 : 687223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687223 -827.88799 -827.88799 -1445.06 836.51337 -925.12395 -4246.5695 -827.88799 0 687300 -827.91223 -827.91223 30.095442 77.166297 -19.765348 32.885378 -827.91223 0 687400 -827.91255 -827.91255 -8.9753459 -9.7679293 -4.9165073 -12.241601 -827.91255 0 687500 -827.91258 -827.91258 0.070175432 -1.38345 2.0865895 -0.49261328 -827.91258 0 687600 -827.91258 -827.91258 -0.31757827 -0.82168128 -0.38038011 0.24932657 -827.91258 0 687700 -827.91258 -827.91258 0.0038395534 0.019804184 0.025187165 -0.033472689 -827.91258 0 687800 -827.91258 -827.91258 -0.00016835864 0.00013166027 1.4629449e-05 -0.00065136565 -827.91258 0 687900 -827.91258 -827.91258 -4.3971551e-07 -6.7297297e-07 -5.4018152e-07 -1.0599204e-07 -827.91258 0 687974 -827.91258 -827.91258 -8.5723948e-09 -9.6490328e-09 -4.4420658e-09 -1.1626086e-08 -827.91258 0 Loop time of 1.27497 on 1 procs for 751 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 = -827.887988397 -827.912580586 -827.912580586 Force two-norm initial, final = 5.3934 3.64682e-11 Force max component initial, final = 4.98584 1.3651e-11 Final line search alpha, max atom move = 1 1.3651e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94913 | 0.94913 | 0.94913 | 0.0 | 74.44 Neigh | 0.15696 | 0.15696 | 0.15696 | 0.0 | 12.31 Comm | 0.049958 | 0.049958 | 0.049958 | 0.0 | 3.92 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.118 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 160 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 : 687974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687974 -828.17658 -828.17658 -1105.655 857.30423 -924.87956 -3249.3896 -828.17658 0 688000 -828.18965 -828.18965 124.31745 165.8507 -28.039391 235.14103 -828.18965 0 688100 -828.19086 -828.19086 33.909456 -127.24335 1.9610753 227.01064 -828.19086 0 688200 -828.19094 -828.19094 -7.2943206 -19.314542 0.037768494 -2.6061883 -828.19094 0 688300 -828.19095 -828.19095 3.8499961 6.4237403 2.5460205 2.5802274 -828.19095 0 688400 -828.19095 -828.19095 -0.16507311 0.25475712 0.11849762 -0.86847407 -828.19095 0 688500 -828.19095 -828.19095 -0.0015618019 -0.001895525 -0.0023693831 -0.00042049757 -828.19095 0 688600 -828.19095 -828.19095 -0.0002907891 -0.00020338751 -3.956461e-05 -0.00062941517 -828.19095 0 688700 -828.19095 -828.19095 -6.6908379e-06 3.53986e-07 -1.2927049e-05 -7.4994508e-06 -828.19095 0 688800 -828.19095 -828.19095 -1.3373575e-08 -1.4392366e-08 -1.2539824e-08 -1.3188536e-08 -828.19095 0 688812 -828.19095 -828.19095 -1.1138882e-07 -1.8541021e-07 -3.1480968e-08 -1.1727528e-07 -828.19095 0 Loop time of 1.4357 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 = -828.176577346 -828.190948994 -828.190948994 Force two-norm initial, final = 4.24034 2.86042e-10 Force max component initial, final = 3.81386 2.17531e-10 Final line search alpha, max atom move = 1 2.17531e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0832 | 1.0832 | 1.0832 | 0.0 | 75.45 Neigh | 0.16206 | 0.16206 | 0.16206 | 0.0 | 11.29 Comm | 0.055262 | 0.055262 | 0.055262 | 0.0 | 3.85 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.06 Other | | 0.1341 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 145 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 : 688812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688812 -828.30606 -828.30606 -466.81231 854.94541 -823.29431 -1432.088 -828.30606 0 688900 -828.30888 -828.30888 22.639443 4.8446917 34.139306 28.934331 -828.30888 0 689000 -828.30891 -828.30891 -2.167361 -4.3984233 -4.1632877 2.0596279 -828.30891 0 689100 -828.30891 -828.30891 1.7425298 4.0473594 2.5633909 -1.3831609 -828.30891 0 689200 -828.30891 -828.30891 -0.012879493 0.054902119 -0.041504509 -0.05203609 -828.30891 0 689300 -828.30891 -828.30891 0.010792776 0.0077764894 0.014179912 0.010421928 -828.30891 0 689400 -828.30891 -828.30891 -7.6982777e-05 -2.936242e-05 -0.00010164909 -9.9936815e-05 -828.30891 0 689500 -828.30891 -828.30891 -5.0493879e-07 1.930872e-06 -1.2522013e-06 -2.1934871e-06 -828.30891 0 689600 -828.30891 -828.30891 6.2561219e-10 -2.9535978e-08 -8.8474792e-09 4.0260294e-08 -828.30891 0 689637 -828.30891 -828.30891 1.1002426e-07 2.3130731e-07 5.0793222e-08 4.7972251e-08 -828.30891 0 Loop time of 1.40331 on 1 procs for 825 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 = -828.306058579 -828.308908779 -828.308908779 Force two-norm initial, final = 2.23818 2.84286e-10 Force max component initial, final = 1.68048 2.71362e-10 Final line search alpha, max atom move = 1 2.71362e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0656 | 1.0656 | 1.0656 | 0.0 | 75.94 Neigh | 0.14827 | 0.14827 | 0.14827 | 0.0 | 10.57 Comm | 0.052954 | 0.052954 | 0.052954 | 0.0 | 3.77 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.06 Other | | 0.1353 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689637 -828.21418 -828.21418 398.6568 760.1955 -645.95775 1081.7327 -828.21418 0 689700 -828.21566 -828.21566 -30.919345 -43.758796 -3.9925727 -45.006666 -828.21566 0 689800 -828.21571 -828.21571 -2.5041501 4.5393479 -0.64284947 -11.408949 -828.21571 0 689900 -828.21571 -828.21571 0.25721673 0.41645495 0.2060563 0.14913894 -828.21571 0 690000 -828.21571 -828.21571 0.040530259 -0.032801863 0.22697502 -0.072582377 -828.21571 0 690100 -828.21571 -828.21571 0.0064617835 0.014990848 0.0087687773 -0.0043742747 -828.21571 0 690200 -828.21571 -828.21571 -0.00026615863 0.0014120775 -0.00068662705 -0.0015239264 -828.21571 0 690300 -828.21571 -828.21571 1.8760657e-05 3.2973119e-05 2.2606273e-05 7.0257875e-07 -828.21571 0 690400 -828.21571 -828.21571 -5.6401913e-08 3.1418042e-06 -2.9902571e-06 -3.2075287e-07 -828.21571 0 690500 -828.21571 -828.21571 -6.935705e-08 -5.3157448e-08 -9.7763936e-08 -5.7149765e-08 -828.21571 0 690532 -828.21571 -828.21571 5.5611735e-09 2.6217156e-08 6.9871163e-09 -1.6520752e-08 -828.21571 0 Loop time of 1.63144 on 1 procs for 895 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 = -828.214179364 -828.215711746 -828.215711746 Force two-norm initial, final = 1.76704 6.23857e-11 Force max component initial, final = 1.26924 3.07617e-11 Final line search alpha, max atom move = 1 3.07617e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3201 | 1.3201 | 1.3201 | 0.0 | 80.91 Neigh | 0.098389 | 0.098389 | 0.098389 | 0.0 | 6.03 Comm | 0.066706 | 0.066706 | 0.066706 | 0.0 | 4.09 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.06 Other | | 0.1451 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 690532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690532 -827.89592 -827.89592 1358.9105 605.41314 -371.04112 3842.3594 -827.89592 0 690600 -827.91304 -827.91304 62.095087 207.68432 119.10782 -140.50689 -827.91304 0 690700 -827.91332 -827.91332 10.646856 11.013526 18.73754 2.1895008 -827.91332 0 690800 -827.91333 -827.91333 -0.41476549 -0.20049049 0.57086058 -1.6146666 -827.91333 0 690900 -827.91333 -827.91333 0.060223257 -2.8712611 3.7457842 -0.69385329 -827.91333 0 690994 -827.91333 -827.91333 -0.0056273766 -0.0016613127 -0.0018314784 -0.013389339 -827.91333 0 Loop time of 0.98713 on 1 procs for 462 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 = -827.895918059 -827.913333479 -827.913333479 Force two-norm initial, final = 4.77166 1.99249e-05 Force max component initial, final = 4.50874 1.57105e-05 Final line search alpha, max atom move = 1 1.57105e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66992 | 0.66992 | 0.66992 | 0.0 | 67.87 Neigh | 0.19207 | 0.19207 | 0.19207 | 0.0 | 19.46 Comm | 0.039386 | 0.039386 | 0.039386 | 0.0 | 3.99 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.05 Other | | 0.08512 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 172 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690994 -827.41388 -827.41388 2102.9717 349.37222 -125.30397 6084.8469 -827.41388 0 691000 -827.44165 -827.44165 -453.74943 -193.55624 -340.56994 -827.12211 -827.44165 0 691100 -827.45529 -827.45529 26.102533 41.077975 53.925173 -16.695549 -827.45529 0 691200 -827.45564 -827.45564 -8.5175539 -6.5360506 -24.847312 5.8307009 -827.45564 0 691300 -827.45565 -827.45565 -1.1516552 10.067586 -5.6834003 -7.8391516 -827.45565 0 691400 -827.45565 -827.45565 0.82061157 1.7584148 1.2907145 -0.58729458 -827.45565 0 691500 -827.45565 -827.45565 0.2664233 0.50843275 -0.27276077 0.56359793 -827.45565 0 691600 -827.45565 -827.45565 0.10474582 0.0151964 0.012666043 0.28637501 -827.45565 0 691700 -827.45565 -827.45565 -0.01432579 -0.017288042 -0.01490278 -0.010786547 -827.45565 0 691800 -827.45565 -827.45565 -8.6196738e-09 -8.9147864e-06 4.990823e-06 3.8981045e-06 -827.45565 0 691900 -827.45565 -827.45565 9.3383062e-07 5.7311531e-07 1.0018735e-06 1.2265031e-06 -827.45565 0 691953 -827.45565 -827.45565 -1.1818633e-08 8.788854e-08 3.6115692e-08 -1.5946013e-07 -827.45565 0 Loop time of 1.89383 on 1 procs for 959 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 = -827.413875596 -827.455650249 -827.455650249 Force two-norm initial, final = 7.45366 2.4785e-10 Force max component initial, final = 7.14192 1.87147e-10 Final line search alpha, max atom move = 1 1.87147e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4211 | 1.4211 | 1.4211 | 0.0 | 75.04 Neigh | 0.22236 | 0.22236 | 0.22236 | 0.0 | 11.74 Comm | 0.070824 | 0.070824 | 0.070824 | 0.0 | 3.74 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.06 Other | | 0.1782 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 188 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691953 -826.85817 -826.85817 2515.4934 38.259287 78.085876 7430.1352 -826.85817 0 692000 -826.91543 -826.91543 -1262.2084 -2085.9658 -2540.8352 840.17594 -826.91543 0 692100 -826.91792 -826.91792 -60.072028 -103.78925 -11.599802 -64.827036 -826.91792 0 692200 -826.91793 -826.91793 -1.1997519 0.3292415 -2.0734916 -1.8550056 -826.91793 0 692300 -826.91794 -826.91794 2.1766889 2.8226182 2.4110742 1.2963742 -826.91794 0 692400 -826.91794 -826.91794 -0.91975419 -0.6161567 -1.1142344 -1.0288714 -826.91794 0 692500 -826.91794 -826.91794 0.079373287 0.06515787 0.032062758 0.14089923 -826.91794 0 692600 -826.91794 -826.91794 0.10226955 0.18288169 -0.16284838 0.28677534 -826.91794 0 692700 -826.91794 -826.91794 0.026587977 0.05579341 0.10413092 -0.080160396 -826.91794 0 692800 -826.91794 -826.91794 0.013464275 0.0024125881 0.030525087 0.0074551511 -826.91794 0 692900 -826.91794 -826.91794 -0.00014858521 -8.1747915e-05 -0.00024997273 -0.00011403498 -826.91794 0 693000 -826.91794 -826.91794 1.1867091e-06 1.1585071e-06 1.1530516e-06 1.2485687e-06 -826.91794 0 693100 -826.91794 -826.91794 -1.4921973e-07 -9.0125998e-08 -1.552557e-07 -2.022775e-07 -826.91794 0 693124 -826.91794 -826.91794 -1.9477983e-07 1.3286282e-07 -5.2856228e-07 -1.8864004e-07 -826.91794 0 Loop time of 2.19476 on 1 procs for 1171 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 = -826.858168683 -826.91793961 -826.91793961 Force two-norm initial, final = 9.08389 6.82473e-10 Force max component initial, final = 8.72434 6.20895e-10 Final line search alpha, max atom move = 1 6.20895e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6084 | 1.6084 | 1.6084 | 0.0 | 73.28 Neigh | 0.29377 | 0.29377 | 0.29377 | 0.0 | 13.39 Comm | 0.087692 | 0.087692 | 0.087692 | 0.0 | 4.00 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0011847 | 0.0011847 | 0.0011847 | 0.0 | 0.05 Other | | 0.2035 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 215 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693124 -826.29912 -826.29912 2666.9503 -131.01048 183.63091 7948.2303 -826.29912 0 693200 -826.36406 -826.36406 79.809435 245.85011 -81.506832 75.085028 -826.36406 0 693300 -826.36495 -826.36495 1.3957968 -8.505961 12.260235 0.4331161 -826.36495 0 693400 -826.36499 -826.36499 -1.773824 0.27063201 -0.054668233 -5.5374359 -826.36499 0 693500 -826.36499 -826.36499 2.4617378 2.4131752 6.4929133 -1.5208751 -826.36499 0 693600 -826.36499 -826.36499 0.37974583 0.86058917 -0.080138744 0.35878705 -826.36499 0 693700 -826.36499 -826.36499 -0.068912857 -0.095218598 -0.063797498 -0.047722477 -826.36499 0 693800 -826.36499 -826.36499 -0.017301751 -0.03715778 0.040073795 -0.054821269 -826.36499 0 693900 -826.36499 -826.36499 0.0093483968 -0.00019699805 0.021259731 0.0069824575 -826.36499 0 694000 -826.36499 -826.36499 0.00011565432 0.000952613 -0.00092230954 0.00031665951 -826.36499 0 694100 -826.36499 -826.36499 1.3202909e-05 4.4089863e-06 1.9992191e-05 1.5207551e-05 -826.36499 0 694200 -826.36499 -826.36499 -5.1053009e-08 -1.7440758e-07 3.7134665e-07 -3.5009809e-07 -826.36499 0 694232 -826.36499 -826.36499 2.0677425e-09 -9.013641e-11 1.0059134e-08 -3.7657697e-09 -826.36499 0 Loop time of 1.7676 on 1 procs for 1108 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 = -826.299118507 -826.364994838 -826.364994838 Force two-norm initial, final = 9.71056 3.07311e-11 Force max component initial, final = 9.33712 1.18223e-11 Final line search alpha, max atom move = 1 1.18223e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3205 | 1.3205 | 1.3205 | 0.0 | 74.71 Neigh | 0.21936 | 0.21936 | 0.21936 | 0.0 | 12.41 Comm | 0.068924 | 0.068924 | 0.068924 | 0.0 | 3.90 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.06 Other | | 0.1574 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 221 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694232 -825.77762 -825.77762 2543.8626 -314.8759 228.82126 7717.6423 -825.77762 0 694300 -825.83763 -825.83763 -355.42814 -818.872 77.428028 -324.84045 -825.83763 0 694400 -825.83895 -825.83895 -26.953535 7.9138738 -68.266307 -20.508172 -825.83895 0 694500 -825.83897 -825.83897 -1.7242423 -1.0156813 -1.9929586 -2.164087 -825.83897 0 694600 -825.83897 -825.83897 -0.29540375 0.030024465 -0.23663302 -0.67960268 -825.83897 0 694700 -825.83897 -825.83897 -0.23564585 -0.3932869 -0.54792844 0.2342778 -825.83897 0 694800 -825.83897 -825.83897 -0.33550095 -0.60349896 -0.3607326 -0.042271297 -825.83897 0 694874 -825.83897 -825.83897 -0.014302927 -0.017166477 -0.022002367 -0.0037399384 -825.83897 0 Loop time of 1.1612 on 1 procs for 642 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 = -825.777615351 -825.838974706 -825.838974706 Force two-norm initial, final = 9.43298 4.03104e-05 Force max component initial, final = 9.07092 2.58721e-05 Final line search alpha, max atom move = 1 2.58721e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8206 | 0.8206 | 0.8206 | 0.0 | 70.67 Neigh | 0.19077 | 0.19077 | 0.19077 | 0.0 | 16.43 Comm | 0.046881 | 0.046881 | 0.046881 | 0.0 | 4.04 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.1021 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 187 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694874 -825.66466 -825.66466 767.66003 180.15778 -224.67563 2347.4979 -825.66466 0 694900 -825.67035 -825.67035 -454.80899 -722.3373 -237.44737 -404.64229 -825.67035 0 695000 -825.67079 -825.67079 18.560919 27.759118 3.8128592 24.11078 -825.67079 0 695100 -825.6708 -825.6708 1.3776635 3.6232146 1.4714909 -0.96171505 -825.6708 0 695200 -825.6708 -825.6708 0.77595539 0.10573552 2.3781209 -0.15599026 -825.6708 0 695300 -825.6708 -825.6708 -0.08750664 0.62406195 0.065534494 -0.95211636 -825.6708 0 695400 -825.6708 -825.6708 -0.30843562 -0.064701095 -0.67939281 -0.18121294 -825.6708 0 695500 -825.6708 -825.6708 0.078133486 0.160123 0.18108908 -0.10681163 -825.6708 0 695600 -825.6708 -825.6708 0.20134589 -0.23097081 1.0652717 -0.23026319 -825.6708 0 695700 -825.6708 -825.6708 -0.07704492 -0.097922958 -0.0355075 -0.097704301 -825.6708 0 695800 -825.6708 -825.6708 0.00010121323 9.3545802e-05 0.0015173115 -0.0013072176 -825.6708 0 695900 -825.6708 -825.6708 8.5097825e-06 8.3373517e-06 9.1260236e-06 8.0659724e-06 -825.6708 0 696000 -825.6708 -825.6708 7.1299081e-08 1.9565809e-07 2.236012e-07 -2.0536204e-07 -825.6708 0 696034 -825.6708 -825.6708 3.0475638e-08 4.6414112e-08 7.4520294e-09 3.7560771e-08 -825.6708 0 Loop time of 1.85387 on 1 procs for 1160 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 = -825.66465674 -825.670802991 -825.670802991 Force two-norm initial, final = 2.88456 1.83936e-10 Force max component initial, final = 2.76054 5.45895e-11 Final line search alpha, max atom move = 1 5.45895e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4392 | 1.4392 | 1.4392 | 0.0 | 77.63 Neigh | 0.16472 | 0.16472 | 0.16472 | 0.0 | 8.89 Comm | 0.077319 | 0.077319 | 0.077319 | 0.0 | 4.17 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.06 Other | | 0.1711 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 154 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696034 -825.14168 -825.14168 2393.2466 -333.32493 185.24993 7327.8147 -825.14168 0 696100 -825.19373 -825.19373 -935.75171 -1379.9539 -464.98926 -962.31195 -825.19373 0 696200 -825.19486 -825.19486 -30.776976 -53.484225 -24.101637 -14.745067 -825.19486 0 696300 -825.19488 -825.19488 0.71597062 0.33335696 1.0577816 0.75677331 -825.19488 0 696400 -825.19488 -825.19488 2.7522457 2.6307744 3.7030659 1.9228968 -825.19488 0 696500 -825.19488 -825.19488 -0.27654941 -0.45298268 0.900982 -1.2776476 -825.19488 0 696600 -825.19488 -825.19488 0.03777945 0.24992177 0.051568995 -0.18815241 -825.19488 0 696700 -825.19488 -825.19488 0.031656887 0.041958069 0.0011429856 0.051869607 -825.19488 0 696800 -825.19488 -825.19488 0.0028366137 0.0035750646 0.0025261788 0.0024085976 -825.19488 0 696900 -825.19488 -825.19488 6.84283e-07 -9.6487416e-07 2.3622163e-06 6.5550689e-07 -825.19488 0 697000 -825.19488 -825.19488 -3.0465101e-07 -3.1548616e-07 1.310934e-08 -6.1157622e-07 -825.19488 0 697024 -825.19488 -825.19488 1.7340063e-07 2.5102877e-07 3.8873517e-07 -1.1956204e-07 -825.19488 0 Loop time of 1.8191 on 1 procs for 990 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 = -825.141681865 -825.194883244 -825.194883244 Force two-norm initial, final = 8.94051 5.64768e-10 Force max component initial, final = 8.6186 4.57415e-10 Final line search alpha, max atom move = 1 4.57415e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3201 | 1.3201 | 1.3201 | 0.0 | 72.57 Neigh | 0.26146 | 0.26146 | 0.26146 | 0.0 | 14.37 Comm | 0.083169 | 0.083169 | 0.083169 | 0.0 | 4.57 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.05 Other | | 0.1532 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697024 -824.7453 -824.7453 2012.9846 -405.67591 179.19785 6265.4317 -824.7453 0 697100 -824.78507 -824.78507 -21.905229 8.9250625 -42.698385 -31.942365 -824.78507 0 697200 -824.78541 -824.78541 -0.071236528 75.246229 -119.12029 43.660352 -824.78541 0 697300 -824.78543 -824.78543 2.0909679 3.0048945 -10.63394 13.901949 -824.78543 0 697400 -824.78543 -824.78543 0.15959776 3.5829803 -2.843639 -0.26054804 -824.78543 0 697500 -824.78543 -824.78543 -0.27280559 -0.41168445 -0.47395937 0.067227052 -824.78543 0 697600 -824.78543 -824.78543 0.07797432 -0.0094487779 -0.16443516 0.4078069 -824.78543 0 697636 -824.78543 -824.78543 0.084390037 0.072667555 0.076486618 0.10401594 -824.78543 0 Loop time of 1.01956 on 1 procs for 612 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 = -824.745299383 -824.785431433 -824.785431433 Force two-norm initial, final = 7.65902 0.000212415 Force max component initial, final = 7.37278 0.000122398 Final line search alpha, max atom move = 1 0.000122398 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72968 | 0.72968 | 0.72968 | 0.0 | 71.57 Neigh | 0.16332 | 0.16332 | 0.16332 | 0.0 | 16.02 Comm | 0.040367 | 0.040367 | 0.040367 | 0.0 | 3.96 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.06 Other | | 0.08546 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 165 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697636 -824.41507 -824.41507 1662.0008 -412.66883 133.93581 5264.7355 -824.41507 0 697700 -824.44254 -824.44254 674.3309 110.72755 1110.8112 801.45397 -824.44254 0 697800 -824.4436 -824.4436 8.9562066 19.769629 -9.8122396 16.911231 -824.4436 0 697900 -824.44366 -824.44366 0.0028548836 5.2381352 -5.3316701 0.10209951 -824.44366 0 698000 -824.44366 -824.44366 -5.7407895 -5.4437792 -7.1942992 -4.58429 -824.44366 0 698100 -824.44366 -824.44366 -0.75637133 -0.86871703 -0.8875058 -0.51289116 -824.44366 0 698200 -824.44366 -824.44366 -0.16610668 -0.15442101 -0.085398925 -0.25850009 -824.44366 0 698300 -824.44366 -824.44366 -0.0078007227 0.003253672 0.00035583241 -0.027011672 -824.44366 0 698400 -824.44366 -824.44366 -0.00053042268 -0.00086998813 -0.0012239809 0.00050270102 -824.44366 0 698500 -824.44366 -824.44366 -4.8568492e-07 1.9552744e-06 -2.9049437e-06 -5.0738545e-07 -824.44366 0 698600 -824.44366 -824.44366 3.6482062e-08 7.4678186e-08 -1.6166529e-08 5.0934529e-08 -824.44366 0 698615 -824.44366 -824.44366 -5.59737e-08 -1.6303387e-07 -6.3748699e-08 5.8861466e-08 -824.44366 0 Loop time of 1.57546 on 1 procs for 979 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 = -824.415071703 -824.443662011 -824.443662011 Force two-norm initial, final = 6.43946 2.18789e-10 Force max component initial, final = 6.19795 1.92014e-10 Final line search alpha, max atom move = 1 1.92014e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1973 | 1.1973 | 1.1973 | 0.0 | 75.99 Neigh | 0.18101 | 0.18101 | 0.18101 | 0.0 | 11.49 Comm | 0.059191 | 0.059191 | 0.059191 | 0.0 | 3.76 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.06 Other | | 0.1368 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 184 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 : 698615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698615 -824.14977 -824.14977 1325.1797 -380.904 119.92216 4236.5209 -824.14977 0 698700 -824.16832 -824.16832 -94.073197 -24.456308 -243.38013 -14.383152 -824.16832 0 698800 -824.1686 -824.1686 -2.399927 -2.5790211 -2.9233269 -1.697433 -824.1686 0 698900 -824.1686 -824.1686 -0.49434405 5.891868 -1.9687917 -5.4061085 -824.1686 0 699000 -824.1686 -824.1686 -1.7944312 -0.52482203 -3.175659 -1.6828124 -824.1686 0 699100 -824.1686 -824.1686 -0.23809342 -0.32133808 -0.21166412 -0.18127808 -824.1686 0 699200 -824.1686 -824.1686 0.12116858 0.0072113428 0.26837832 0.087916072 -824.1686 0 699300 -824.1686 -824.1686 -0.011279205 -0.096649825 0.25293581 -0.1901236 -824.1686 0 699400 -824.1686 -824.1686 -0.00020815254 -0.010306022 -0.0025647433 0.012246308 -824.1686 0 699500 -824.1686 -824.1686 5.4010586e-06 2.1013122e-05 4.1157358e-05 -4.5967304e-05 -824.1686 0 699600 -824.1686 -824.1686 -5.4968574e-07 -1.210256e-06 -8.5484228e-07 4.1604109e-07 -824.1686 0 699676 -824.1686 -824.1686 7.9503176e-09 1.99561e-08 -1.3763664e-08 1.7658517e-08 -824.1686 0 Loop time of 1.62462 on 1 procs for 1061 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 = -824.149768134 -824.168599976 -824.168599976 Force two-norm initial, final = 5.18699 5.20957e-11 Force max component initial, final = 4.98936 2.35104e-11 Final line search alpha, max atom move = 1 2.35104e-11 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2834 | 1.2834 | 1.2834 | 0.0 | 78.99 Neigh | 0.12865 | 0.12865 | 0.12865 | 0.0 | 7.92 Comm | 0.06047 | 0.06047 | 0.06047 | 0.0 | 3.72 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.06 Other | | 0.1509 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699676 -823.94686 -823.94686 1022.0139 -298.44368 106.39946 3258.0859 -823.94686 0 699700 -823.95691 -823.95691 117.25501 299.69956 -609.59345 661.65894 -823.95691 0 699800 -823.95806 -823.95806 3.3897362 -8.1802043 16.086685 2.2627281 -823.95806 0 699900 -823.95809 -823.95809 -2.1191435 -1.205958 -3.5091545 -1.642318 -823.95809 0 700000 -823.95809 -823.95809 -0.053758244 0.3675677 -0.2808501 -0.24799234 -823.95809 0 700100 -823.95809 -823.95809 0.76068927 0.45163281 0.43740445 1.3930306 -823.95809 0 700200 -823.95809 -823.95809 0.0025159105 0.027317374 -0.0026833544 -0.017086288 -823.95809 0 700300 -823.95809 -823.95809 0.00048512073 -6.0437224e-05 0.0038236394 -0.00230784 -823.95809 0 700400 -823.95809 -823.95809 -2.6605366e-06 0.00012939028 0.00012909715 -0.00026646904 -823.95809 0 700500 -823.95809 -823.95809 -9.0227949e-09 -5.3122829e-08 -6.1814547e-08 8.7868991e-08 -823.95809 0 700515 -823.95809 -823.95809 -8.7614859e-09 6.5001699e-10 -1.1227076e-08 -1.5707399e-08 -823.95809 0 Loop time of 1.40864 on 1 procs for 839 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 = -823.946863768 -823.958088509 -823.958088509 Force two-norm initial, final = 3.98843 5.21164e-11 Force max component initial, final = 3.83824 1.85044e-11 Final line search alpha, max atom move = 1 1.85044e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0714 | 1.0714 | 1.0714 | 0.0 | 76.06 Neigh | 0.15518 | 0.15518 | 0.15518 | 0.0 | 11.02 Comm | 0.05336 | 0.05336 | 0.05336 | 0.0 | 3.79 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1276 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 150 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 : 700515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700515 -823.80434 -823.80434 708.52603 -231.38875 67.467934 2289.4989 -823.80434 0 700600 -823.80988 -823.80988 5.4736245 -0.30984378 2.0673605 14.663357 -823.80988 0 700700 -823.80995 -823.80995 -3.0762946 -4.0805544 0.93893077 -6.0872602 -823.80995 0 700800 -823.80995 -823.80995 0.78176339 1.1179656 0.84873565 0.37858892 -823.80995 0 700900 -823.80995 -823.80995 -0.040222945 -0.0019876206 -0.054012324 -0.06466889 -823.80995 0 701000 -823.80995 -823.80995 -0.00019030974 -0.0029485291 -0.0012540675 0.0036316673 -823.80995 0 701012 -823.80995 -823.80995 -4.5958064e-05 -0.00012534101 0.00049932012 -0.0005118533 -823.80995 0 Loop time of 1.12191 on 1 procs for 497 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 = -823.804340672 -823.809953363 -823.809953363 Force two-norm initial, final = 2.80412 1.14522e-06 Force max component initial, final = 2.69784 6.03146e-07 Final line search alpha, max atom move = 1 6.03146e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76541 | 0.76541 | 0.76541 | 0.0 | 68.22 Neigh | 0.19467 | 0.19467 | 0.19467 | 0.0 | 17.35 Comm | 0.062869 | 0.062869 | 0.062869 | 0.0 | 5.60 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.05 Other | | 0.09834 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701012 -823.7201 -823.7201 413.64538 -138.97329 33.252277 1346.6572 -823.7201 0 701100 -823.72204 -823.72204 5.6791111 -11.976256 12.237624 16.775965 -823.72204 0 701200 -823.72207 -823.72207 -3.4874845 -6.2415782 -3.8952937 -0.3255815 -823.72207 0 701300 -823.72207 -823.72207 0.03115826 -0.38038951 0.19982177 0.27404252 -823.72207 0 701400 -823.72207 -823.72207 -0.0064738682 -0.0041940046 0.0041237214 -0.019351321 -823.72207 0 701500 -823.72207 -823.72207 0.0029236343 -0.00043516408 0.0084368112 0.00076925586 -823.72207 0 701600 -823.72207 -823.72207 9.9457191e-06 -2.1594576e-06 3.8424142e-06 2.8154201e-05 -823.72207 0 701700 -823.72207 -823.72207 6.3636494e-07 -2.8704158e-06 1.2062451e-06 3.5732655e-06 -823.72207 0 701724 -823.72207 -823.72207 9.3426016e-07 2.8128102e-07 1.0018018e-06 1.5196977e-06 -823.72207 0 Loop time of 1.16369 on 1 procs for 712 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 = -823.720099106 -823.722071484 -823.722071484 Force two-norm initial, final = 1.64931 2.30399e-09 Force max component initial, final = 1.58712 1.79106e-09 Final line search alpha, max atom move = 1 1.79106e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89236 | 0.89236 | 0.89236 | 0.0 | 76.68 Neigh | 0.12004 | 0.12004 | 0.12004 | 0.0 | 10.32 Comm | 0.044616 | 0.044616 | 0.044616 | 0.0 | 3.83 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.06 Other | | 0.1058 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 701724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701724 -823.69366 -823.69366 151.22536 -8.420026 20.505204 441.59089 -823.69366 0 701800 -823.69386 -823.69386 3.1421823 15.062147 -3.9892068 -1.6463931 -823.69386 0 701900 -823.69387 -823.69387 -1.546744 -0.86745181 -2.0896114 -1.6831688 -823.69387 0 702000 -823.69387 -823.69387 0.091882805 0.077268472 0.090691471 0.10768847 -823.69387 0 702100 -823.69387 -823.69387 -6.7796684e-05 -0.00017349658 -0.00015817778 0.00012828431 -823.69387 0 702200 -823.69387 -823.69387 -1.059463e-06 -2.698891e-06 2.6972958e-07 -7.4922772e-07 -823.69387 0 702273 -823.69387 -823.69387 -3.5984283e-07 -6.4123052e-07 -2.3670774e-07 -2.0159024e-07 -823.69387 0 Loop time of 0.872409 on 1 procs for 549 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.693655199 -823.693867926 -823.693867926 Force two-norm initial, final = 0.53822 8.41647e-10 Force max component initial, final = 0.520496 7.55835e-10 Final line search alpha, max atom move = 1 7.55835e-10 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68664 | 0.68664 | 0.68664 | 0.0 | 78.71 Neigh | 0.070371 | 0.070371 | 0.070371 | 0.0 | 8.07 Comm | 0.032495 | 0.032495 | 0.032495 | 0.0 | 3.72 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.07 Other | | 0.0822 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 702273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702273 -823.72444 -823.72444 -125.0811 54.85153 11.624807 -441.71964 -823.72444 0 702300 -823.72464 -823.72464 4.1969089 -3.4478661 -8.5490448 24.587638 -823.72464 0 702400 -823.72467 -823.72467 0.47655946 3.438767 2.2542987 -4.2633873 -823.72467 0 702500 -823.72467 -823.72467 0.16606095 0.1598192 0.26468874 0.073674897 -823.72467 0 702600 -823.72467 -823.72467 -0.0077028647 -0.004974373 -0.018750998 0.00061677658 -823.72467 0 702700 -823.72467 -823.72467 -0.00042578026 0.0042871941 0.0024386166 -0.0080031515 -823.72467 0 702800 -823.72467 -823.72467 -1.1247743e-06 -6.199809e-06 -5.3719816e-06 8.1974676e-06 -823.72467 0 702900 -823.72467 -823.72467 -3.9382379e-07 -6.185735e-06 2.3334733e-06 2.6707903e-06 -823.72467 0 703000 -823.72467 -823.72467 1.0652021e-07 -9.5055754e-08 4.2171795e-08 3.7244459e-07 -823.72467 0 703009 -823.72467 -823.72467 1.2521933e-07 1.3074289e-07 1.519709e-07 9.2944198e-08 -823.72467 0 Loop time of 1.1507 on 1 procs for 736 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 = -823.724441116 -823.724667309 -823.724667309 Force two-norm initial, final = 0.542974 2.72272e-10 Force max component initial, final = 0.520667 1.79127e-10 Final line search alpha, max atom move = 1 1.79127e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91102 | 0.91102 | 0.91102 | 0.0 | 79.17 Neigh | 0.08758 | 0.08758 | 0.08758 | 0.0 | 7.61 Comm | 0.042603 | 0.042603 | 0.042603 | 0.0 | 3.70 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.07 Other | | 0.1085 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703009 -823.81261 -823.81261 -394.74799 147.94947 -19.612933 -1312.5805 -823.81261 0 703100 -823.81456 -823.81456 -21.729059 -83.3586 12.489793 5.6816296 -823.81456 0 703200 -823.81459 -823.81459 -3.298027 -5.6267011 -3.2831097 -0.9842703 -823.81459 0 703300 -823.81459 -823.81459 -2.0337886 0.45344722 -3.3117868 -3.2430262 -823.81459 0 703400 -823.81459 -823.81459 -0.010595134 1.4739713 1.2175098 -2.7232666 -823.81459 0 703476 -823.81459 -823.81459 -0.25118924 -0.22244699 -0.095886845 -0.43523387 -823.81459 0 Loop time of 0.843409 on 1 procs for 467 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 = -823.812605116 -823.814593577 -823.814593577 Force two-norm initial, final = 1.60912 0.000693126 Force max component initial, final = 1.54712 0.000513005 Final line search alpha, max atom move = 1 0.000513005 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59145 | 0.59145 | 0.59145 | 0.0 | 70.13 Neigh | 0.14537 | 0.14537 | 0.14537 | 0.0 | 17.24 Comm | 0.03365 | 0.03365 | 0.03365 | 0.0 | 3.99 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.06 Other | | 0.07237 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59400 ave 59400 max 59400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59400 Ave neighs/atom = 512.069 Neighbor list builds = 144 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 : 703476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703476 -823.95952 -823.95952 -660.95503 228.01064 -51.565201 -2159.3105 -823.95952 0 703500 -823.96446 -823.96446 -82.670156 5.8616873 -269.0866 15.214448 -823.96446 0 703600 -823.96491 -823.96491 -55.371204 -124.26011 13.09673 -54.950237 -823.96491 0 703700 -823.96499 -823.96499 -2.596606 2.1088873 -9.247357 -0.6513481 -823.96499 0 703800 -823.96499 -823.96499 -0.54788185 -0.76726397 -0.58437713 -0.29200445 -823.96499 0 703900 -823.96499 -823.96499 -0.10153679 -0.14926387 -0.087865477 -0.067481037 -823.96499 0 703928 -823.96499 -823.96499 -0.0098733359 0.046016756 -0.047792154 -0.027844609 -823.96499 0 Loop time of 0.785845 on 1 procs for 452 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 = -823.959515261 -823.964990771 -823.964990771 Force two-norm initial, final = 2.64555 0.000107287 Force max component initial, final = 2.54488 5.63172e-05 Final line search alpha, max atom move = 1 5.63172e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53962 | 0.53962 | 0.53962 | 0.0 | 68.67 Neigh | 0.15132 | 0.15132 | 0.15132 | 0.0 | 19.26 Comm | 0.031575 | 0.031575 | 0.031575 | 0.0 | 4.02 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.06 Other | | 0.06276 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703928 -824.16678 -824.16678 -952.13299 242.56905 -101.12476 -2997.8433 -824.16678 0 704000 -824.17714 -824.17714 -4.5202872 8.1842196 -13.437358 -8.3077231 -824.17714 0 704100 -824.17746 -824.17746 6.863149 11.82523 26.239675 -17.475458 -824.17746 0 704200 -824.17752 -824.17752 0.94837722 1.9512811 -3.0235314 3.9173819 -824.17752 0 704300 -824.17753 -824.17753 -0.13980085 -0.15910092 -0.08062805 -0.17967357 -824.17753 0 704400 -824.17753 -824.17753 0.014501342 0.016543439 0.009982018 0.016978569 -824.17753 0 704500 -824.17753 -824.17753 0.0021774094 -0.0064511212 0.0042189099 0.0087644394 -824.17753 0 704544 -824.17753 -824.17753 0.00035649056 -0.00070260649 0.0006755896 0.0010964886 -824.17753 0 Loop time of 1.06513 on 1 procs for 616 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 = -824.166780814 -824.177525189 -824.177525189 Force two-norm initial, final = 3.66592 2.23179e-06 Force max component initial, final = 3.53253 1.29205e-06 Final line search alpha, max atom move = 1 1.29205e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75695 | 0.75695 | 0.75695 | 0.0 | 71.07 Neigh | 0.17425 | 0.17425 | 0.17425 | 0.0 | 16.36 Comm | 0.042393 | 0.042393 | 0.042393 | 0.0 | 3.98 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.06 Other | | 0.09078 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704544 -824.43674 -824.43674 -1201.6665 306.73225 -108.40375 -3803.328 -824.43674 0 704600 -824.4537 -824.4537 -48.04904 -57.169884 322.54847 -409.5257 -824.4537 0 704700 -824.45439 -824.45439 -39.399201 -97.146269 25.703671 -46.755004 -824.45439 0 704800 -824.4544 -824.4544 -4.0728151 -1.2394085 -4.6592049 -6.319832 -824.4544 0 704900 -824.45441 -824.45441 -0.20110259 -0.19534481 0.10765377 -0.51561672 -824.45441 0 705000 -824.45441 -824.45441 0.053233116 0.18971446 0.15235369 -0.18236881 -824.45441 0 705100 -824.45441 -824.45441 0.0036907144 0.0079893241 -0.022461289 0.025544108 -824.45441 0 705135 -824.45441 -824.45441 -0.0013839071 0.011806121 -0.0066822912 -0.0092755506 -824.45441 0 Loop time of 0.990056 on 1 procs for 591 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 = -824.436736972 -824.454405801 -824.454405801 Force two-norm initial, final = 4.65082 2.26903e-05 Force max component initial, final = 4.48056 1.39035e-05 Final line search alpha, max atom move = 1 1.39035e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69919 | 0.69919 | 0.69919 | 0.0 | 70.62 Neigh | 0.16917 | 0.16917 | 0.16917 | 0.0 | 17.09 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 3.98 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.08161 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705135 -824.77158 -824.77158 -1470.1889 324.10997 -145.00588 -4589.6707 -824.77158 0 705200 -824.79717 -824.79717 73.259401 84.399632 34.344547 101.03402 -824.79717 0 705300 -824.7978 -824.7978 138.43075 80.461591 244.34544 90.485208 -824.7978 0 705400 -824.79784 -824.79784 -5.2009687 -2.5886022 -9.7465509 -3.267753 -824.79784 0 705500 -824.79784 -824.79784 0.069042706 0.038063108 0.99996229 -0.83089728 -824.79784 0 705600 -824.79784 -824.79784 -0.40919674 -0.046224474 -0.81874051 -0.36262523 -824.79784 0 705700 -824.79784 -824.79784 0.0073630854 -0.012793938 0.022772724 0.012110469 -824.79784 0 705800 -824.79784 -824.79784 5.081612e-05 -0.00011704894 0.00025842383 1.1073469e-05 -824.79784 0 705900 -824.79784 -824.79784 -1.1367425e-05 -1.3574295e-05 -1.4909832e-05 -5.6181491e-06 -824.79784 0 705932 -824.79784 -824.79784 -1.9305073e-08 -9.8008153e-08 -1.5695481e-07 1.9704775e-07 -824.79784 0 Loop time of 1.36713 on 1 procs for 797 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 = -824.771578615 -824.797843044 -824.797843044 Force two-norm initial, final = 5.60958 3.23954e-10 Force max component initial, final = 5.40522 2.32062e-10 Final line search alpha, max atom move = 1 2.32062e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.018 | 1.018 | 1.018 | 0.0 | 74.46 Neigh | 0.17621 | 0.17621 | 0.17621 | 0.0 | 12.89 Comm | 0.05189 | 0.05189 | 0.05189 | 0.0 | 3.80 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1201 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 172 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705932 -825.17294 -825.17294 -1707.6547 325.35109 -151.27904 -5297.0363 -825.17294 0 706000 -825.20792 -825.20792 209.5388 293.0573 127.23842 208.32067 -825.20792 0 706100 -825.20886 -825.20886 49.267137 29.076131 98.224837 20.500443 -825.20886 0 706200 -825.20894 -825.20894 3.1661258 2.4201356 2.9667232 4.1115186 -825.20894 0 706300 -825.20894 -825.20894 -3.7983752 -5.486219 0.15926958 -6.0681762 -825.20894 0 706400 -825.20894 -825.20894 0.059121538 0.12189117 0.098710114 -0.043236674 -825.20894 0 706500 -825.20894 -825.20894 0.0012533324 0.0087464018 0.0010201796 -0.0060065842 -825.20894 0 706600 -825.20894 -825.20894 9.9250513e-05 9.8324119e-05 0.00029709297 -9.7665544e-05 -825.20894 0 706632 -825.20894 -825.20894 -1.4480908e-05 -6.8100085e-06 -6.5073133e-06 -3.0125401e-05 -825.20894 0 Loop time of 1.26448 on 1 procs for 700 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 = -825.1729372 -825.208942887 -825.208942887 Force two-norm initial, final = 6.47344 5.07695e-08 Force max component initial, final = 6.23589 3.54652e-08 Final line search alpha, max atom move = 1 3.54652e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89612 | 0.89612 | 0.89612 | 0.0 | 70.87 Neigh | 0.20689 | 0.20689 | 0.20689 | 0.0 | 16.36 Comm | 0.050472 | 0.050472 | 0.050472 | 0.0 | 3.99 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.06 Other | | 0.1101 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 Neighbor list builds = 204 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706632 -825.63949 -825.63949 -1953.7924 288.12461 -165.71345 -5983.7884 -825.63949 0 706700 -825.68425 -825.68425 -119.94135 94.518539 -157.99243 -296.35015 -825.68425 0 706800 -825.6861 -825.6861 -39.623562 -105.52866 79.987454 -93.329478 -825.6861 0 706900 -825.68622 -825.68622 10.164201 -0.75342025 21.072974 10.17305 -825.68622 0 707000 -825.68623 -825.68623 -9.3810938 -16.78156 -3.3060019 -8.0557191 -825.68623 0 707100 -825.68624 -825.68624 -0.3083265 -1.3410837 -1.2540997 1.6702039 -825.68624 0 707200 -825.68624 -825.68624 5.3893546 16.284939 -8.1820439 8.0651689 -825.68624 0 707300 -825.68624 -825.68624 -0.84627344 0.39488873 0.14674204 -3.0804511 -825.68624 0 707400 -825.68624 -825.68624 -0.45229299 -0.54818098 -0.41877561 -0.38992237 -825.68624 0 707500 -825.68624 -825.68624 -0.078382422 -0.067106952 -0.077865872 -0.090174441 -825.68624 0 707600 -825.68624 -825.68624 -0.028539559 -0.022326558 -0.024902618 -0.038389501 -825.68624 0 707700 -825.68624 -825.68624 0.039795748 -0.052788032 0.0053857878 0.16678949 -825.68624 0 707800 -825.68624 -825.68624 6.4180074e-05 0.00030528448 -9.2036987e-05 -2.0707272e-05 -825.68624 0 707892 -825.68624 -825.68624 1.4215576e-07 -1.1030987e-06 1.5356152e-06 -6.0492205e-09 -825.68624 0 Loop time of 2.51927 on 1 procs for 1260 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 = -825.639492258 -825.686242027 -825.686242027 Force two-norm initial, final = 7.30658 4.00322e-09 Force max component initial, final = 7.04126 1.80619e-09 Final line search alpha, max atom move = 1 1.80619e-09 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7342 | 1.7342 | 1.7342 | 0.0 | 68.84 Neigh | 0.42678 | 0.42678 | 0.42678 | 0.0 | 16.94 Comm | 0.10537 | 0.10537 | 0.10537 | 0.0 | 4.18 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0013714 | 0.0013714 | 0.0013714 | 0.0 | 0.05 Other | | 0.2513 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 312 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707892 -826.16519 -826.16519 -2127.3529 213.20772 -130.10187 -6465.1645 -826.16519 0 707900 -826.20293 -826.20293 -429.7709 -490.5164 226.89212 -1025.6884 -826.20293 0 708000 -826.22067 -826.22067 -10.95563 96.086136 31.759725 -160.71275 -826.22067 0 708100 -826.22098 -826.22098 -4.3239616 -10.225982 -1.8623178 -0.88358507 -826.22098 0 708200 -826.221 -826.221 0.90336991 13.718012 -14.72587 3.717968 -826.221 0 708300 -826.22101 -826.22101 3.6928249 7.5441109 2.9242002 0.61016356 -826.22101 0 708400 -826.22101 -826.22101 -0.93697896 -0.5282372 -1.3707136 -0.91198605 -826.22101 0 708500 -826.22101 -826.22101 -0.020536014 -0.12046226 -0.031615507 0.090469722 -826.22101 0 708600 -826.22101 -826.22101 -5.8293133e-05 0.00089061204 0.013925124 -0.014990616 -826.22101 0 708700 -826.22101 -826.22101 -0.0012578223 0.00044767362 0.00088576119 -0.0051069018 -826.22101 0 708800 -826.22101 -826.22101 -2.9188128e-06 -1.269937e-05 6.0253419e-07 3.3403977e-06 -826.22101 0 708900 -826.22101 -826.22101 3.4690878e-10 8.3545962e-09 -3.3189635e-08 2.5875765e-08 -826.22101 0 708978 -826.22101 -826.22101 6.5285641e-09 6.6474852e-09 7.8470256e-09 5.0911815e-09 -826.22101 0 Loop time of 2.17871 on 1 procs for 1086 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 = -826.165194726 -826.221007557 -826.221007557 Force two-norm initial, final = 7.89355 2.82819e-11 Force max component initial, final = 7.60387 9.22481e-12 Final line search alpha, max atom move = 1 9.22481e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6326 | 1.6326 | 1.6326 | 0.0 | 74.94 Neigh | 0.25837 | 0.25837 | 0.25837 | 0.0 | 11.86 Comm | 0.077272 | 0.077272 | 0.077272 | 0.0 | 3.55 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.06 Other | | 0.2089 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 214 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708978 -826.73127 -826.73127 -2233.0245 80.463685 -71.579496 -6707.9577 -826.73127 0 709000 -826.78574 -826.78574 274.89331 -157.57046 761.14052 221.10987 -826.78574 0 709100 -826.79242 -826.79242 47.058546 21.624986 -10.128047 129.6787 -826.79242 0 709200 -826.79262 -826.79262 -8.3047418 0.43805802 -30.523344 5.1710603 -826.79262 0 709300 -826.79263 -826.79263 0.28851009 -0.77464829 1.5117287 0.12844984 -826.79263 0 709400 -826.79263 -826.79263 -0.17972007 -0.24345792 -0.22762595 -0.068076351 -826.79263 0 709500 -826.79263 -826.79263 -0.056698695 -0.04678334 -0.037283199 -0.086029544 -826.79263 0 709600 -826.79263 -826.79263 -0.0093123703 -0.0097284966 -0.0075386472 -0.010669967 -826.79263 0 709700 -826.79263 -826.79263 0.0028797293 0.0063584464 0.00050458834 0.0017761532 -826.79263 0 709800 -826.79263 -826.79263 -0.00027567617 -0.00029127946 -0.00030229059 -0.00023345847 -826.79263 0 709900 -826.79263 -826.79263 -2.2028917e-07 -1.7881591e-07 -2.752127e-07 -2.068389e-07 -826.79263 0 709951 -826.79263 -826.79263 -2.5597257e-07 -2.6830179e-07 -3.4132782e-07 -1.582881e-07 -826.79263 0 Loop time of 1.73451 on 1 procs for 973 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 = -826.731270249 -826.792629584 -826.792629584 Force two-norm initial, final = 8.18943 5.76413e-10 Force max component initial, final = 7.88527 4.01041e-10 Final line search alpha, max atom move = 1 4.01041e-10 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3062 | 1.3062 | 1.3062 | 0.0 | 75.31 Neigh | 0.19943 | 0.19943 | 0.19943 | 0.0 | 11.50 Comm | 0.065668 | 0.065668 | 0.065668 | 0.0 | 3.79 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.06 Other | | 0.1619 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709951 -827.30454 -827.30454 -2236.0941 -112.39921 -25.628877 -6570.2542 -827.30454 0 710000 -827.36119 -827.36119 -99.128703 -145.01031 -93.352211 -59.023584 -827.36119 0 710100 -827.36396 -827.36396 10.646983 82.671855 -112.78408 62.053172 -827.36396 0 710200 -827.36405 -827.36405 1.0760714 -3.5346431 -17.770687 24.533544 -827.36405 0 710300 -827.36406 -827.36406 -0.79175829 -1.2428248 -1.7055478 0.57309766 -827.36406 0 710400 -827.36406 -827.36406 0.055999833 0.15191935 -0.0011795702 0.017259722 -827.36406 0 710500 -827.36406 -827.36406 -0.00073287045 -0.015765787 -0.0044164882 0.017983664 -827.36406 0 710600 -827.36406 -827.36406 -0.00055463947 3.0397483e-06 0.0012216447 -0.0028886028 -827.36406 0 710700 -827.36406 -827.36406 -8.3100586e-05 -0.0045682698 0.0041273217 0.00019164633 -827.36406 0 710745 -827.36406 -827.36406 5.0498499e-05 -9.3027159e-05 -5.5313291e-05 0.00029983595 -827.36406 0 Loop time of 1.40228 on 1 procs for 794 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 = -827.304536538 -827.364056001 -827.364056001 Force two-norm initial, final = 8.02425 3.75406e-07 Force max component initial, final = 7.71925 3.52298e-07 Final line search alpha, max atom move = 1 3.52298e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 74.73 Neigh | 0.17128 | 0.17128 | 0.17128 | 0.0 | 12.21 Comm | 0.053591 | 0.053591 | 0.053591 | 0.0 | 3.82 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.06 Other | | 0.1285 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 163 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710745 -827.82915 -827.82915 -2018.399 -375.39897 162.13028 -5841.9284 -827.82915 0 710800 -827.87459 -827.87459 -39.85828 -57.479814 -58.122593 -3.9724326 -827.87459 0 710900 -827.87599 -827.87599 -37.14856 -42.843958 -31.683408 -36.918315 -827.87599 0 711000 -827.876 -827.876 -64.973481 -110.05965 -16.372398 -68.488395 -827.876 0 711100 -827.876 -827.876 1.8774025 2.5299541 -0.24646077 3.3487142 -827.876 0 711200 -827.876 -827.876 -0.32652435 -0.16103195 -0.66476483 -0.15377626 -827.876 0 711300 -827.876 -827.876 0.40706791 0.22324308 0.68659887 0.31136178 -827.876 0 711400 -827.876 -827.876 0.015300297 0.11330983 -0.16240114 0.094992194 -827.876 0 711500 -827.876 -827.876 -0.00030087946 -0.00022594135 -0.00036747159 -0.00030922545 -827.876 0 711600 -827.876 -827.876 -1.1764081e-05 -4.5006868e-06 -1.8027498e-05 -1.2764057e-05 -827.876 0 711692 -827.876 -827.876 8.2565922e-08 6.0315252e-08 8.6066597e-08 1.0131592e-07 -827.876 0 Loop time of 1.69974 on 1 procs for 947 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 = -827.829151941 -827.87600218 -827.87600218 Force two-norm initial, final = 7.15119 2.06213e-10 Force max component initial, final = 6.86002 1.18983e-10 Final line search alpha, max atom move = 1 1.18983e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2612 | 1.2612 | 1.2612 | 0.0 | 74.20 Neigh | 0.21721 | 0.21721 | 0.21721 | 0.0 | 12.78 Comm | 0.063749 | 0.063749 | 0.063749 | 0.0 | 3.75 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010731 | 0.0010731 | 0.0010731 | 0.0 | 0.06 Other | | 0.1562 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711692 -828.22833 -828.22833 -1502.8162 -638.15057 398.44685 -4268.745 -828.22833 0 711700 -828.24566 -828.24566 170.0942 901.03836 687.18154 -1077.9373 -828.24566 0 711800 -828.25336 -828.25336 2.5596874 -16.397388 24.164766 -0.088315203 -828.25336 0 711900 -828.25343 -828.25343 -4.1285341 -32.389542 -2.4867785 22.490718 -828.25343 0 712000 -828.25344 -828.25344 1.9022045 1.7194844 1.0592085 2.9279208 -828.25344 0 712100 -828.25344 -828.25344 -0.39892263 0.36410604 -0.32479 -1.2360839 -828.25344 0 712200 -828.25344 -828.25344 -0.00088143688 -0.0012015956 -0.000707947 -0.00073476804 -828.25344 0 712300 -828.25344 -828.25344 -1.5562403e-06 -1.7316996e-06 -3.040175e-06 1.0315362e-07 -828.25344 0 712331 -828.25344 -828.25344 1.7729447e-06 -1.5810552e-05 -7.1830733e-06 2.8312459e-05 -828.25344 0 Loop time of 1.12273 on 1 procs for 639 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 = -828.228328297 -828.253439317 -828.253439317 Force two-norm initial, final = 5.29459 4.63837e-08 Force max component initial, final = 5.01046 3.32342e-08 Final line search alpha, max atom move = 1 3.32342e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79471 | 0.79471 | 0.79471 | 0.0 | 70.78 Neigh | 0.18979 | 0.18979 | 0.18979 | 0.0 | 16.90 Comm | 0.043196 | 0.043196 | 0.043196 | 0.0 | 3.85 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.06 Other | | 0.09415 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 184 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 : 712331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712331 -828.42608 -828.42608 -714.54514 -858.63534 717.84779 -2002.8479 -828.42608 0 712400 -828.43149 -828.43149 2.7134652 0.94132886 -5.5764331 12.7755 -828.43149 0 712500 -828.43161 -828.43161 -15.061034 -14.752012 -6.4686031 -23.962486 -828.43161 0 712600 -828.43161 -828.43161 -0.42314358 -0.71128136 -1.0606151 0.50246575 -828.43161 0 712700 -828.43161 -828.43161 -0.29449072 -0.15248859 -0.33561316 -0.3953704 -828.43161 0 712800 -828.43161 -828.43161 0.059065239 0.22955838 -0.0333201 -0.019042562 -828.43161 0 712900 -828.43161 -828.43161 0.010925082 -0.023319345 0.1163521 -0.060257511 -828.43161 0 712971 -828.43161 -828.43161 -0.018208651 0.03726954 -0.041990269 -0.049905223 -828.43161 0 Loop time of 1.05585 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.426079771 -828.431613119 -828.431613119 Force two-norm initial, final = 2.78268 0.000132065 Force max component initial, final = 2.35012 5.85601e-05 Final line search alpha, max atom move = 1 5.85601e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79901 | 0.79901 | 0.79901 | 0.0 | 75.67 Neigh | 0.12254 | 0.12254 | 0.12254 | 0.0 | 11.61 Comm | 0.039589 | 0.039589 | 0.039589 | 0.0 | 3.75 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.06 Other | | 0.09395 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712971 -828.39195 -828.39195 134.02402 -1075.127 964.87668 512.32235 -828.39195 0 713000 -828.39243 -828.39243 1.5010377 20.04454 -13.953195 -1.5882315 -828.39243 0 713100 -828.39247 -828.39247 -1.13939 -0.8533985 -1.6137689 -0.95100269 -828.39247 0 713200 -828.39247 -828.39247 -0.38579729 2.5455991 0.22612803 -3.929119 -828.39247 0 713300 -828.39247 -828.39247 0.010743329 0.021784389 0.0084406103 0.0020049892 -828.39247 0 713324 -828.39247 -828.39247 -0.0050206062 0.025850323 -0.061634009 0.020721867 -828.39247 0 Loop time of 0.780157 on 1 procs for 353 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 = -828.391953272 -828.392468305 -828.392468305 Force two-norm initial, final = 1.80717 8.45845e-05 Force max component initial, final = 1.26136 7.23025e-05 Final line search alpha, max atom move = 1 7.23025e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60824 | 0.60824 | 0.60824 | 0.0 | 77.96 Neigh | 0.081692 | 0.081692 | 0.081692 | 0.0 | 10.47 Comm | 0.034914 | 0.034914 | 0.034914 | 0.0 | 4.48 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.05 Other | | 0.05479 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 713324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713324 -828.16423 -828.16423 913.39736 -1156.1851 1160.0841 2736.2931 -828.16423 0 713400 -828.17348 -828.17348 30.415985 97.061426 -5.733059 -0.080410775 -828.17348 0 713500 -828.17369 -828.17369 -10.235619 -5.1970319 -37.725471 12.215647 -828.17369 0 713600 -828.1737 -828.1737 -9.8131739 -7.0415677 -10.007628 -12.390326 -828.1737 0 713700 -828.1737 -828.1737 -1.9910298 -1.8370458 -2.7872577 -1.3487859 -828.1737 0 713800 -828.1737 -828.1737 0.00083088106 0.0041623906 -0.0019613033 0.00029155579 -828.1737 0 713900 -828.1737 -828.1737 0.00023171236 0.00055804647 0.00082938489 -0.00069229427 -828.1737 0 714000 -828.1737 -828.1737 -2.6532635e-06 -1.9639066e-05 -2.0476404e-05 3.2155679e-05 -828.1737 0 714100 -828.1737 -828.1737 3.062925e-08 -5.4477162e-07 2.0582432e-07 4.3083505e-07 -828.1737 0 714178 -828.1737 -828.1737 -1.696401e-08 -3.7786109e-08 -5.9457327e-08 4.6351405e-08 -828.1737 0 Loop time of 1.38619 on 1 procs for 854 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 = -828.164231343 -828.173695971 -828.173695971 Force two-norm initial, final = 3.86249 1.20819e-10 Force max component initial, final = 3.21035 6.97605e-11 Final line search alpha, max atom move = 1 6.97605e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0578 | 1.0578 | 1.0578 | 0.0 | 76.31 Neigh | 0.15397 | 0.15397 | 0.15397 | 0.0 | 11.11 Comm | 0.050874 | 0.050874 | 0.050874 | 0.0 | 3.67 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.06 Other | | 0.1225 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714178 -827.82404 -827.82404 1496.5668 -1059.032 1225.3894 4323.3429 -827.82404 0 714200 -827.84331 -827.84331 -85.360617 -56.799493 -147.90193 -51.380427 -827.84331 0 714300 -827.84543 -827.84543 80.887207 27.664162 123.11424 91.88322 -827.84543 0 714400 -827.84552 -827.84552 -0.67456706 -1.3297627 -1.0544881 0.36054961 -827.84552 0 714500 -827.84552 -827.84552 4.7952465 5.6614548 2.331055 6.3932299 -827.84552 0 714600 -827.84552 -827.84552 0.08237665 -0.011813613 0.076247114 0.18269645 -827.84552 0 714700 -827.84552 -827.84552 0.018455753 0.0048874891 0.042023455 0.0084563154 -827.84552 0 714800 -827.84552 -827.84552 9.8924236e-05 -1.5002095e-05 0.00016800831 0.00014376649 -827.84552 0 714837 -827.84552 -827.84552 -6.7880442e-05 -0.00019582085 1.317118e-05 -2.0991651e-05 -827.84552 0 Loop time of 1.36849 on 1 procs for 659 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 = -827.824041557 -827.845519218 -827.845519218 Force two-norm initial, final = 5.61299 1.22121e-06 Force max component initial, final = 5.07322 2.3621e-07 Final line search alpha, max atom move = 1 2.3621e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97766 | 0.97766 | 0.97766 | 0.0 | 71.44 Neigh | 0.22468 | 0.22468 | 0.22468 | 0.0 | 16.42 Comm | 0.057353 | 0.057353 | 0.057353 | 0.0 | 4.19 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.05 Other | | 0.108 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59656 ave 59656 max 59656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59656 Ave neighs/atom = 514.276 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714837 -827.44845 -827.44845 1668.7116 -1022.2824 1159.2156 4869.2016 -827.44845 0 714900 -827.47482 -827.47482 64.544386 58.493367 114.63113 20.508656 -827.47482 0 715000 -827.47558 -827.47558 6.3495495 -9.5558499 -8.5589886 37.163487 -827.47558 0 715100 -827.47559 -827.47559 -0.48964841 -0.39041813 -0.60244241 -0.4760847 -827.47559 0 715200 -827.47559 -827.47559 -4.2732347 -9.8434954 -9.1194198 6.1432111 -827.47559 0 715300 -827.47559 -827.47559 -0.49698825 -1.2818718 0.45533785 -0.66443084 -827.47559 0 715400 -827.47559 -827.47559 0.16104589 -0.12501173 0.21885165 0.38929775 -827.47559 0 715500 -827.47559 -827.47559 -0.082296725 -0.27048 -0.1495033 0.17309312 -827.47559 0 715600 -827.47559 -827.47559 0.080998682 0.06545025 0.10695589 0.070589906 -827.47559 0 715700 -827.47559 -827.47559 0.14498559 0.1456755 0.20739071 0.081890544 -827.47559 0 715800 -827.47559 -827.47559 0.026620067 -0.0037125145 0.10205396 -0.018481243 -827.47559 0 715900 -827.47559 -827.47559 0.075924632 0.27555354 -0.19383702 0.14605737 -827.47559 0 716000 -827.47559 -827.47559 0.0064942328 0.0067684195 0.0043530117 0.008361267 -827.47559 0 716100 -827.47559 -827.47559 2.5525425e-07 9.0839297e-06 -4.8534562e-06 -3.4647107e-06 -827.47559 0 716140 -827.47559 -827.47559 -3.3849291e-07 1.1213737e-05 1.7735788e-06 -1.4002794e-05 -827.47559 0 Loop time of 1.98101 on 1 procs for 1303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.448452819 -827.475587973 -827.475587973 Force two-norm initial, final = 6.22425 2.20595e-08 Force max component initial, final = 5.71533 1.64351e-08 Final line search alpha, max atom move = 1 1.64351e-08 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 78.93 Neigh | 0.16301 | 0.16301 | 0.16301 | 0.0 | 8.23 Comm | 0.072137 | 0.072137 | 0.072137 | 0.0 | 3.64 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0012555 | 0.0012555 | 0.0012555 | 0.0 | 0.06 Other | | 0.1807 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59631 ave 59631 max 59631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59631 Ave neighs/atom = 514.06 Neighbor list builds = 159 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 : 716140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716140 -827.08724 -827.08724 1674.218 -858.3381 1028.0979 4852.8942 -827.08724 0 716200 -827.11273 -827.11273 -107.88428 -154.94379 -61.774685 -106.93437 -827.11273 0 716300 -827.1137 -827.1137 24.447632 -25.75555 37.913693 61.184754 -827.1137 0 716400 -827.11374 -827.11374 3.030792 -2.2214923 13.100438 -1.7865696 -827.11374 0 716500 -827.11374 -827.11374 0.88898196 2.6000298 2.7312324 -2.6643164 -827.11374 0 716600 -827.11374 -827.11374 0.065310097 0.57634978 -0.18024626 -0.20017323 -827.11374 0 716700 -827.11374 -827.11374 0.011488564 0.12083845 0.034387078 -0.12075983 -827.11374 0 716800 -827.11374 -827.11374 -0.033318617 -0.11601755 -0.020075362 0.036137057 -827.11374 0 716900 -827.11374 -827.11374 0.014691915 0.046473247 0.14865598 -0.15105348 -827.11374 0 717000 -827.11374 -827.11374 3.4811329e-05 -0.00017372258 0.00016789543 0.00011026114 -827.11374 0 717100 -827.11374 -827.11374 1.6969562e-05 6.207181e-05 2.750669e-05 -3.8669813e-05 -827.11374 0 717200 -827.11374 -827.11374 1.5183055e-06 5.2109862e-06 3.9332158e-06 -4.5892856e-06 -827.11374 0 717255 -827.11374 -827.11374 -1.2508948e-07 3.8752745e-08 -2.6884718e-07 -1.4517402e-07 -827.11374 0 Loop time of 1.72138 on 1 procs for 1115 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 = -827.087240606 -827.11374195 -827.11374195 Force two-norm initial, final = 6.13457 4.18234e-10 Force max component initial, final = 5.69798 3.15747e-10 Final line search alpha, max atom move = 1 3.15747e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3399 | 1.3399 | 1.3399 | 0.0 | 77.84 Neigh | 0.16122 | 0.16122 | 0.16122 | 0.0 | 9.37 Comm | 0.063287 | 0.063287 | 0.063287 | 0.0 | 3.68 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0010371 | 0.0010371 | 0.0010371 | 0.0 | 0.06 Other | | 0.1557 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 166 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 : 717255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717255 -826.76913 -826.76913 1469.8839 -741.14281 859.98134 4290.8132 -826.76913 0 717300 -826.78921 -826.78921 -2.5502553 72.755994 -151.69907 71.292309 -826.78921 0 717400 -826.79021 -826.79021 -0.83103914 0.12223434 17.056526 -19.671878 -826.79021 0 717500 -826.79023 -826.79023 8.3100466 26.467871 10.051852 -11.589583 -826.79023 0 717600 -826.79024 -826.79024 -2.4631664 -2.8290493 -2.949123 -1.6113268 -826.79024 0 717700 -826.79024 -826.79024 -0.050035422 -0.02653516 -0.12170875 -0.0018623576 -826.79024 0 717800 -826.79024 -826.79024 -0.046920889 0.10371517 -0.89004408 0.64556624 -826.79024 0 717900 -826.79024 -826.79024 -0.054915437 -0.22963554 0.12679924 -0.061910009 -826.79024 0 718000 -826.79024 -826.79024 0.032973083 0.046488069 0.018687137 0.033744045 -826.79024 0 718100 -826.79024 -826.79024 0.031522235 0.0068144768 0.15339552 -0.065643294 -826.79024 0 718200 -826.79024 -826.79024 0.0039623031 0.0017172076 0.010216104 -4.6402206e-05 -826.79024 0 718201 -826.79024 -826.79024 -0.0081927462 -0.014082407 0.0014448766 -0.011940708 -826.79024 0 Loop time of 1.54311 on 1 procs for 946 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 = -826.769125152 -826.79023686 -826.79023686 Force two-norm initial, final = 5.41428 2.20324e-05 Force max component initial, final = 5.03967 1.65464e-05 Final line search alpha, max atom move = 1 1.65464e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1642 | 1.1642 | 1.1642 | 0.0 | 75.45 Neigh | 0.18183 | 0.18183 | 0.18183 | 0.0 | 11.78 Comm | 0.057978 | 0.057978 | 0.057978 | 0.0 | 3.76 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.1379 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 173 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718201 -826.50746 -826.50746 1204.2046 -590.24261 661.79048 3541.0659 -826.50746 0 718300 -826.52182 -826.52182 -1.6994402 38.307009 12.354747 -55.760077 -826.52182 0 718400 -826.52197 -826.52197 -12.90315 -9.3722045 -17.102114 -12.235132 -826.52197 0 718500 -826.52197 -826.52197 3.9742093 14.996772 -5.0179477 1.9438032 -826.52197 0 718600 -826.52197 -826.52197 2.0407524 1.7323138 3.5135201 0.87642334 -826.52197 0 718700 -826.52197 -826.52197 -0.0036500951 -0.027342893 0.020999082 -0.004606474 -826.52197 0 718800 -826.52197 -826.52197 7.8977735e-05 -3.6257999e-05 0.00017802088 9.5170324e-05 -826.52197 0 718900 -826.52197 -826.52197 -0.00012645822 -0.00021759466 -3.2298231e-06 -0.00015855018 -826.52197 0 719000 -826.52197 -826.52197 1.3908045e-08 1.4959519e-08 3.3091731e-08 -6.3271155e-09 -826.52197 0 719054 -826.52197 -826.52197 4.3582139e-08 4.7915435e-08 2.5355126e-08 5.7475857e-08 -826.52197 0 Loop time of 1.32939 on 1 procs for 853 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 = -826.507460556 -826.521973797 -826.521973797 Force two-norm initial, final = 4.45501 9.75585e-11 Force max component initial, final = 4.1603 6.75253e-11 Final line search alpha, max atom move = 1 6.75253e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0139 | 1.0139 | 1.0139 | 0.0 | 76.26 Neigh | 0.14801 | 0.14801 | 0.14801 | 0.0 | 11.13 Comm | 0.04963 | 0.04963 | 0.04963 | 0.0 | 3.73 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.1169 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 150 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 : 719054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719054 -826.30921 -826.30921 936.38429 -436.711 505.35936 2740.5045 -826.30921 0 719100 -826.31745 -826.31745 16.923873 181.41609 -115.86563 -14.778843 -826.31745 0 719200 -826.31776 -826.31776 13.887388 15.324067 13.605715 12.732381 -826.31776 0 719300 -826.31777 -826.31777 0.62441254 4.0720934 -0.11629708 -2.0825587 -826.31777 0 719400 -826.31777 -826.31777 0.31273488 0.48857569 -0.051890543 0.50151948 -826.31777 0 719500 -826.31777 -826.31777 -0.17656598 -0.22690626 -0.14234743 -0.16044425 -826.31777 0 719600 -826.31777 -826.31777 0.0010007551 -0.00015268719 -0.0016516122 0.0048065646 -826.31777 0 719700 -826.31777 -826.31777 -0.00012687747 0.00072842683 0.0012477428 -0.002356802 -826.31777 0 719800 -826.31777 -826.31777 1.2715996e-05 6.8430198e-07 1.4343444e-05 2.3120242e-05 -826.31777 0 719836 -826.31777 -826.31777 3.5921032e-07 5.0906658e-07 2.799526e-07 2.8861179e-07 -826.31777 0 Loop time of 1.20473 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.309206016 -826.317767243 -826.317767243 Force two-norm initial, final = 3.4387 7.66327e-10 Force max component initial, final = 3.22055 5.98376e-10 Final line search alpha, max atom move = 1 5.98376e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94164 | 0.94164 | 0.94164 | 0.0 | 78.16 Neigh | 0.10783 | 0.10783 | 0.10783 | 0.0 | 8.95 Comm | 0.044259 | 0.044259 | 0.044259 | 0.0 | 3.67 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.06 Other | | 0.11 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 Neighbor list builds = 113 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 : 719836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719836 -826.17746 -826.17746 617.01337 -317.64747 335.34579 1833.3418 -826.17746 0 719900 -826.18114 -826.18114 -30.0693 -34.219254 -122.99127 67.002624 -826.18114 0 720000 -826.1813 -826.1813 -1.2400939 -4.2948122 2.0345139 -1.4599834 -826.1813 0 720100 -826.18131 -826.18131 0.22823745 0.26876215 0.12959358 0.28635662 -826.18131 0 720200 -826.18131 -826.18131 0.011665206 0.0071624622 0.017346976 0.010486179 -826.18131 0 720300 -826.18131 -826.18131 -2.813247e-05 0.00038022648 -0.00066174885 0.00019712497 -826.18131 0 720400 -826.18131 -826.18131 -1.9243731e-07 1.6550033e-06 -2.4217379e-06 1.8942261e-07 -826.18131 0 720500 -826.18131 -826.18131 1.5567344e-08 -1.4255708e-08 -2.9156935e-08 9.0114674e-08 -826.18131 0 720548 -826.18131 -826.18131 -1.2719752e-08 -1.1862242e-08 2.6968388e-08 -5.3265401e-08 -826.18131 0 Loop time of 1.10052 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.177457159 -826.181306947 -826.181306947 Force two-norm initial, final = 2.30336 7.23638e-11 Force max component initial, final = 2.1549 6.26073e-11 Final line search alpha, max atom move = 1 6.26073e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85091 | 0.85091 | 0.85091 | 0.0 | 77.32 Neigh | 0.10931 | 0.10931 | 0.10931 | 0.0 | 9.93 Comm | 0.040895 | 0.040895 | 0.040895 | 0.0 | 3.72 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.06 Other | | 0.09857 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720548 -826.1133 -826.1133 310.94818 -133.78211 159.10113 907.52552 -826.1133 0 720600 -826.11421 -826.11421 -28.247744 -55.492102 -5.6871976 -23.563932 -826.11421 0 720700 -826.11425 -826.11425 0.76617119 1.2385495 0.35131778 0.70864634 -826.11425 0 720800 -826.11425 -826.11425 0.31505954 -0.54555985 1.2941218 0.1966167 -826.11425 0 720900 -826.11425 -826.11425 -0.30963032 -0.42975267 -0.42865654 -0.070481751 -826.11425 0 721000 -826.11425 -826.11425 -0.079214973 -0.022807886 -0.093326047 -0.12151099 -826.11425 0 721100 -826.11425 -826.11425 -0.0089389042 -0.0070913246 0.004269362 -0.02399475 -826.11425 0 721200 -826.11425 -826.11425 -0.00043078712 -0.00045143181 9.6659399e-06 -0.00085059548 -826.11425 0 721300 -826.11425 -826.11425 2.2450427e-06 1.9822502e-06 2.607841e-06 2.1450368e-06 -826.11425 0 721400 -826.11425 -826.11425 4.6066235e-08 -2.507922e-08 1.0786012e-07 5.5417808e-08 -826.11425 0 721436 -826.11425 -826.11425 3.8600212e-08 4.6620694e-08 2.8691776e-08 4.0488168e-08 -826.11425 0 Loop time of 1.3179 on 1 procs for 888 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.113295473 -826.114246782 -826.114246782 Force two-norm initial, final = 1.13423 8.18402e-11 Force max component initial, final = 1.06684 5.48092e-11 Final line search alpha, max atom move = 1 5.48092e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0553 | 1.0553 | 1.0553 | 0.0 | 80.07 Neigh | 0.091444 | 0.091444 | 0.091444 | 0.0 | 6.94 Comm | 0.048008 | 0.048008 | 0.048008 | 0.0 | 3.64 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.06 Other | | 0.1221 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 91 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 : 721436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721436 -826.1165 -826.1165 -7.647183 3.3642075 -3.5313576 -22.774399 -826.1165 0 721500 -826.1165 -826.1165 0.50116517 0.71699274 -0.81842438 1.6049272 -826.1165 0 721600 -826.1165 -826.1165 -0.88136505 -0.90173812 -0.87032437 -0.87203265 -826.1165 0 721700 -826.1165 -826.1165 0.019176522 0.013151803 0.18889105 -0.14451328 -826.1165 0 721800 -826.1165 -826.1165 0.028232148 0.07127866 0.077826469 -0.064408686 -826.1165 0 721900 -826.1165 -826.1165 -0.00016500443 -0.00016537894 -0.00013996385 -0.00018967049 -826.1165 0 722000 -826.1165 -826.1165 -3.3455054e-06 -3.2441627e-05 4.5970618e-05 -2.3565507e-05 -826.1165 0 722100 -826.1165 -826.1165 6.1062924e-10 -9.9597614e-07 -2.5917152e-07 1.2569795e-06 -826.1165 0 722200 -826.1165 -826.1165 5.2841397e-08 3.6159361e-07 -9.9355431e-08 -1.0371399e-07 -826.1165 0 722290 -826.1165 -826.1165 3.8755008e-09 3.1905981e-09 3.9673e-09 4.4686043e-09 -826.1165 0 Loop time of 1.17099 on 1 procs for 854 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 = -826.116500013 -826.116500525 -826.116500525 Force two-norm initial, final = 0.0281379 1.27396e-11 Force max component initial, final = 0.0267743 5.25343e-12 Final line search alpha, max atom move = 1 5.25343e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0036 | 1.0036 | 1.0036 | 0.0 | 85.71 Neigh | 0.0078089 | 0.0078089 | 0.0078089 | 0.0 | 0.67 Comm | 0.0412 | 0.0412 | 0.0412 | 0.0 | 3.52 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.07 Other | | 0.1174 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 722290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722290 -826.18731 -826.18731 -324.4248 140.83785 -166.8401 -947.27214 -826.18731 0 722300 -826.18814 -826.18814 50.999121 161.46213 -132.90983 124.44507 -826.18814 0 722400 -826.18834 -826.18834 7.065069 5.0385774 2.9280829 13.228547 -826.18834 0 722500 -826.18834 -826.18834 0.85101736 -3.2824238 11.928336 -6.0928604 -826.18834 0 722600 -826.18834 -826.18834 -0.083306849 0.58394686 -0.46743651 -0.36643091 -826.18834 0 722700 -826.18834 -826.18834 0.052120478 0.043686154 0.05692095 0.055754331 -826.18834 0 722723 -826.18834 -826.18834 -0.1850131 -0.30904435 -0.095300822 -0.15069412 -826.18834 0 Loop time of 0.732953 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.187309164 -826.188344049 -826.188344049 Force two-norm initial, final = 1.18225 0.000422819 Force max component initial, final = 1.11364 0.000363291 Final line search alpha, max atom move = 1 0.000363291 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52503 | 0.52503 | 0.52503 | 0.0 | 71.63 Neigh | 0.11564 | 0.11564 | 0.11564 | 0.0 | 15.78 Comm | 0.028411 | 0.028411 | 0.028411 | 0.0 | 3.88 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.06 Other | | 0.06334 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722723 -826.3254 -826.3254 -572.68497 330.00847 -293.08345 -1754.9799 -826.3254 0 722800 -826.32921 -826.32921 -28.774086 -53.258934 -13.274689 -19.788635 -826.32921 0 722900 -826.32925 -826.32925 -0.87042693 -2.6809384 0.26738016 -0.19772255 -826.32925 0 723000 -826.32925 -826.32925 -2.9440154 -2.95829 -4.8167671 -1.0569892 -826.32925 0 723093 -826.32925 -826.32925 -0.10182878 -0.024214276 -0.23843397 -0.042838084 -826.32925 0 Loop time of 0.653349 on 1 procs for 370 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 = -826.325397533 -826.329252135 -826.329252135 Force two-norm initial, final = 2.20623 0.000398099 Force max component initial, final = 2.06306 0.000280256 Final line search alpha, max atom move = 1 0.000280256 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45534 | 0.45534 | 0.45534 | 0.0 | 69.69 Neigh | 0.11586 | 0.11586 | 0.11586 | 0.0 | 17.73 Comm | 0.025704 | 0.025704 | 0.025704 | 0.0 | 3.93 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.05 Other | | 0.05604 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 723093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723093 -826.5297 -826.5297 -843.64454 410.57295 -425.97437 -2515.5322 -826.5297 0 723100 -826.5354 -826.5354 -100.99744 -222.98462 -79.624823 -0.38287384 -826.5354 0 723200 -826.53785 -826.53785 47.576729 105.24062 36.065038 1.4245269 -826.53785 0 723300 -826.53794 -826.53794 1.4324394 -0.13138185 3.0747693 1.3539309 -826.53794 0 723400 -826.53794 -826.53794 -2.2314601 -4.3607077 -1.0441382 -1.2895345 -826.53794 0 723500 -826.53794 -826.53794 -0.19666716 -0.2747847 -0.16413255 -0.15108422 -826.53794 0 723600 -826.53794 -826.53794 0.16615896 0.22760969 0.25420776 0.01665942 -826.53794 0 723700 -826.53794 -826.53794 -0.031581076 -0.077027179 -0.0085834903 -0.0091325583 -826.53794 0 723800 -826.53794 -826.53794 -0.010109645 0.016397432 -0.057309759 0.010583392 -826.53794 0 723900 -826.53794 -826.53794 0.00018416486 -0.00015485692 0.00049298099 0.0002143705 -826.53794 0 724000 -826.53794 -826.53794 7.2649696e-07 1.2984176e-06 -1.0616352e-08 8.9168964e-07 -826.53794 0 724100 -826.53794 -826.53794 -5.6958444e-08 -1.1950777e-07 -1.0944171e-07 5.8074147e-08 -826.53794 0 724200 -826.53794 -826.53794 -5.2809e-08 -1.3105412e-07 -1.5256288e-07 1.2519e-07 -826.53794 0 724201 -826.53794 -826.53794 5.1828455e-08 3.786887e-08 4.1951994e-08 7.5664502e-08 -826.53794 0 Loop time of 1.72574 on 1 procs for 1108 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 = -826.529704819 -826.53794005 -826.53794005 Force two-norm initial, final = 3.15501 1.19429e-10 Force max component initial, final = 2.95673 8.89366e-11 Final line search alpha, max atom move = 1 8.89366e-11 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3326 | 1.3326 | 1.3326 | 0.0 | 77.22 Neigh | 0.16924 | 0.16924 | 0.16924 | 0.0 | 9.81 Comm | 0.064334 | 0.064334 | 0.064334 | 0.0 | 3.73 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.02 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.06 Other | | 0.1582 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 166 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724201 -826.7961 -826.7961 -1120.1741 543.71997 -614.43493 -3289.8073 -826.7961 0 724300 -826.80991 -826.80991 -30.508862 -162.38032 -48.091798 118.94553 -826.80991 0 724400 -826.81004 -826.81004 -2.4295127 1.9476021 -6.7120517 -2.5240886 -826.81004 0 724500 -826.81004 -826.81004 -1.2837363 -2.3199641 -1.4706789 -0.06056605 -826.81004 0 724600 -826.81004 -826.81004 -0.024214233 0.29145097 -0.42413021 0.060036546 -826.81004 0 724700 -826.81004 -826.81004 0.014616989 -0.087439912 0.18515639 -0.053865508 -826.81004 0 724800 -826.81004 -826.81004 -0.20455206 0.074712361 -0.38241639 -0.30595215 -826.81004 0 724900 -826.81004 -826.81004 -0.0040457562 -0.00077015704 -0.017310103 0.0059429916 -826.81004 0 725000 -826.81004 -826.81004 -6.1287663e-06 0.00020982274 0.00013841886 -0.0003666279 -826.81004 0 725100 -826.81004 -826.81004 1.768353e-06 3.920881e-07 2.987765e-06 1.925206e-06 -826.81004 0 725180 -826.81004 -826.81004 -7.9194081e-09 -1.3639567e-07 1.492755e-07 -3.6638053e-08 -826.81004 0 Loop time of 1.49345 on 1 procs for 979 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 = -826.796104544 -826.810036919 -826.810036919 Force two-norm initial, final = 4.13301 2.63537e-10 Force max component initial, final = 3.86605 1.75384e-10 Final line search alpha, max atom move = 1 1.75384e-10 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1634 | 1.1634 | 1.1634 | 0.0 | 77.90 Neigh | 0.13715 | 0.13715 | 0.13715 | 0.0 | 9.18 Comm | 0.055389 | 0.055389 | 0.055389 | 0.0 | 3.71 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.06 Other | | 0.1364 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 138 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725180 -827.1169 -827.1169 -1340.2755 648.94577 -766.20692 -3903.5652 -827.1169 0 725200 -827.1343 -827.1343 -301.16674 -652.12019 -258.70975 7.3297073 -827.1343 0 725300 -827.13665 -827.13665 -97.352313 -58.254796 -152.56329 -81.238855 -827.13665 0 725400 -827.1367 -827.1367 0.63821443 0.45010529 0.51753406 0.94700394 -827.1367 0 725500 -827.1367 -827.1367 1.269408 1.029303 4.806396 -2.027475 -827.1367 0 725600 -827.1367 -827.1367 -0.2161272 -0.23002275 -0.064796963 -0.35356187 -827.1367 0 725700 -827.1367 -827.1367 0.0066601934 0.0062376994 -0.0050272065 0.018770087 -827.1367 0 725800 -827.1367 -827.1367 0.00029573956 0.00025647497 0.0004085776 0.0002221661 -827.1367 0 725900 -827.1367 -827.1367 -2.1676916e-06 -4.5759521e-06 -5.2882201e-06 3.3610975e-06 -827.1367 0 726000 -827.1367 -827.1367 9.802327e-10 7.7847971e-10 2.1047407e-09 5.7477724e-11 -827.1367 0 726032 -827.1367 -827.1367 -3.670651e-10 1.7476172e-10 3.3626574e-08 -3.4902531e-08 -827.1367 0 Loop time of 1.3214 on 1 procs for 852 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 = -827.116896828 -827.136700043 -827.136700043 Force two-norm initial, final = 4.91135 7.99279e-11 Force max component initial, final = 4.58616 4.10072e-11 Final line search alpha, max atom move = 1 4.10072e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.007 | 1.007 | 1.007 | 0.0 | 76.21 Neigh | 0.14557 | 0.14557 | 0.14557 | 0.0 | 11.02 Comm | 0.049733 | 0.049733 | 0.049733 | 0.0 | 3.76 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.06 Other | | 0.1181 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 149 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726032 -827.4766 -827.4766 -1514.4622 749.09286 -928.87005 -4363.6095 -827.4766 0 726100 -827.50049 -827.50049 -199.62273 48.357875 -502.66994 -144.55612 -827.50049 0 726200 -827.50111 -827.50111 9.3755259 38.050383 3.1568765 -13.080682 -827.50111 0 726300 -827.50111 -827.50111 -2.0936846 3.9726238 0.71193349 -10.965611 -827.50111 0 726400 -827.50112 -827.50112 3.0245362 0.68285961 2.3960418 5.9947073 -827.50112 0 726500 -827.50112 -827.50112 -0.1550781 0.57926373 -0.58713214 -0.4573659 -827.50112 0 726600 -827.50112 -827.50112 -0.050282017 -0.59674461 0.61772053 -0.17182197 -827.50112 0 726700 -827.50112 -827.50112 0.0075930941 -0.054423222 -0.012010342 0.089212847 -827.50112 0 726800 -827.50112 -827.50112 0.00061877308 0.0024851932 0.0011362031 -0.0017650771 -827.50112 0 726900 -827.50112 -827.50112 3.8749311e-06 1.1987155e-05 -1.2619373e-05 1.2257011e-05 -827.50112 0 727000 -827.50112 -827.50112 -1.2077839e-08 9.4742435e-08 -5.9877381e-07 4.6779785e-07 -827.50112 0 727100 -827.50112 -827.50112 -2.2545345e-08 2.5967178e-08 1.7163806e-08 -1.1076702e-07 -827.50112 0 727112 -827.50112 -827.50112 4.2912118e-08 3.3271116e-08 6.167602e-08 3.3789218e-08 -827.50112 0 Loop time of 1.68287 on 1 procs for 1080 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 = -827.476596616 -827.501115173 -827.501115173 Force two-norm initial, final = 5.5047 9.35226e-11 Force max component initial, final = 5.12512 7.24204e-11 Final line search alpha, max atom move = 1 7.24204e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2832 | 1.2832 | 1.2832 | 0.0 | 76.25 Neigh | 0.18528 | 0.18528 | 0.18528 | 0.0 | 11.01 Comm | 0.063278 | 0.063278 | 0.063278 | 0.0 | 3.76 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.06 Other | | 0.1498 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 180 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727112 -827.84682 -827.84682 -1464.449 894.90692 -1007.0831 -4281.1707 -827.84682 0 727200 -827.87141 -827.87141 -103.22495 -255.35005 -59.046832 4.722017 -827.87141 0 727300 -827.87153 -827.87153 -5.2734899 -2.2059568 0.82008028 -14.434593 -827.87153 0 727400 -827.87155 -827.87155 -1.205717 -0.88376984 -0.82868105 -1.9047001 -827.87155 0 727500 -827.87155 -827.87155 0.095226918 -0.87190169 0.097705441 1.059877 -827.87155 0 727600 -827.87155 -827.87155 0.50590456 0.099388985 0.85092204 0.56740264 -827.87155 0 727681 -827.87155 -827.87155 -0.00088084655 0.011328319 -0.0083998084 -0.0055710505 -827.87155 0 Loop time of 0.968694 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 = -827.846824509 -827.871549465 -827.871549465 Force two-norm initial, final = 5.46649 2.67156e-05 Force max component initial, final = 5.02663 1.32946e-05 Final line search alpha, max atom move = 1 1.32946e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67942 | 0.67942 | 0.67942 | 0.0 | 70.14 Neigh | 0.16921 | 0.16921 | 0.16921 | 0.0 | 17.47 Comm | 0.0382 | 0.0382 | 0.0382 | 0.0 | 3.94 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.08123 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 172 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727681 -828.17783 -828.17783 -1308.4437 963.43499 -1079.9304 -3808.8357 -828.17783 0 727700 -828.19468 -828.19468 -234.15182 -131.65165 -667.49855 96.694726 -828.19468 0 727800 -828.19708 -828.19708 11.749495 -72.289402 56.133465 51.404423 -828.19708 0 727900 -828.1972 -828.1972 -2.0661528 -4.7335503 -0.54890772 -0.91600047 -828.1972 0 728000 -828.1972 -828.1972 -0.6008112 -0.20347579 -2.8480574 1.2490996 -828.1972 0 728100 -828.1972 -828.1972 0.43035947 0.84311332 0.39409729 0.053867807 -828.1972 0 728200 -828.1972 -828.1972 0.055075661 0.020161623 0.12278989 0.022275473 -828.1972 0 728293 -828.1972 -828.1972 -0.0095776902 -0.0021542886 -0.032224677 0.0056458948 -828.1972 0 Loop time of 1.01799 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 = -828.17782718 -828.197202206 -828.197202206 Force two-norm initial, final = 4.95283 4.19344e-05 Force max component initial, final = 4.47065 3.78182e-05 Final line search alpha, max atom move = 1 3.78182e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71336 | 0.71336 | 0.71336 | 0.0 | 70.08 Neigh | 0.18007 | 0.18007 | 0.18007 | 0.0 | 17.69 Comm | 0.039776 | 0.039776 | 0.039776 | 0.0 | 3.91 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.08408 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728293 -828.40101 -828.40101 -846.09393 1019.4275 -1068.0064 -2489.7029 -828.40101 0 728300 -828.40684 -828.40684 -150.4129 -212.28296 -96.509236 -142.44651 -828.40684 0 728400 -828.40948 -828.40948 14.683202 116.09744 -8.3894677 -63.658365 -828.40948 0 728500 -828.40953 -828.40953 -5.6973416 -9.4233455 1.4593649 -9.1280441 -828.40953 0 728600 -828.40954 -828.40954 -0.44876409 -1.9560564 0.37513142 0.23463268 -828.40954 0 728700 -828.40954 -828.40954 0.7411939 1.5548181 0.19551337 0.47325027 -828.40954 0 728800 -828.40954 -828.40954 0.37625929 0.40728846 0.16448749 0.55700192 -828.40954 0 728900 -828.40954 -828.40954 -0.03094768 -0.076043805 -0.039742551 0.022943318 -828.40954 0 729000 -828.40954 -828.40954 -0.00080355081 0.0089380268 0.010664938 -0.022013618 -828.40954 0 729100 -828.40954 -828.40954 7.8602692e-06 -0.0001273079 7.949325e-06 0.00014293939 -828.40954 0 729200 -828.40954 -828.40954 3.755356e-08 -5.6056145e-08 -1.4808711e-07 3.1680393e-07 -828.40954 0 729300 -828.40954 -828.40954 5.2186192e-08 7.2495393e-08 1.0373659e-07 -1.967341e-08 -828.40954 0 729310 -828.40954 -828.40954 1.7150274e-08 1.0314799e-08 2.0180151e-08 2.0955873e-08 -828.40954 0 Loop time of 1.60048 on 1 procs for 1017 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 = -828.401011231 -828.409539502 -828.409539502 Force two-norm initial, final = 3.50394 4.1749e-11 Force max component initial, final = 2.92152 2.45918e-11 Final line search alpha, max atom move = 1 2.45918e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 74.99 Neigh | 0.19817 | 0.19817 | 0.19817 | 0.0 | 12.38 Comm | 0.060509 | 0.060509 | 0.060509 | 0.0 | 3.78 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.06 Other | | 0.1404 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729310 -828.43871 -828.43871 -104.25241 1030.7489 -943.60495 -399.90121 -828.43871 0 729400 -828.43909 -828.43909 -14.222203 -20.238359 -1.8968002 -20.531449 -828.43909 0 729500 -828.43909 -828.43909 1.552986 1.9974278 0.47946226 2.1820679 -828.43909 0 729600 -828.43909 -828.43909 -0.60601064 -2.1667858 -0.93899754 1.2877514 -828.43909 0 729700 -828.43909 -828.43909 0.0076983607 -0.023558166 -0.037213588 0.083866836 -828.43909 0 729759 -828.43909 -828.43909 0.0062258755 0.01220515 0.039979363 -0.033506886 -828.43909 0 Loop time of 0.716816 on 1 procs for 449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.438712948 -828.439090762 -828.439090762 Force two-norm initial, final = 1.71104 6.32826e-05 Force max component initial, final = 1.20932 4.69107e-05 Final line search alpha, max atom move = 1 4.69107e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55584 | 0.55584 | 0.55584 | 0.0 | 77.54 Neigh | 0.066242 | 0.066242 | 0.066242 | 0.0 | 9.24 Comm | 0.026776 | 0.026776 | 0.026776 | 0.0 | 3.74 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.06741 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 729759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729759 -828.24325 -828.24325 832.60895 933.98121 -718.05009 2281.8957 -828.24325 0 729800 -828.24936 -828.24936 3.4749972 51.514668 -20.141903 -20.947774 -828.24936 0 729900 -828.24972 -828.24972 0.68949873 1.1426551 -0.58428659 1.5101277 -828.24972 0 730000 -828.24973 -828.24973 -0.20064892 -0.018943626 2.8884742 -3.4714774 -828.24973 0 730100 -828.24973 -828.24973 -0.098367365 -0.15899731 -0.16232832 0.026223537 -828.24973 0 730200 -828.24973 -828.24973 0.01331618 0.0066080607 0.0060895185 0.027250961 -828.24973 0 730300 -828.24973 -828.24973 0.00023381308 -0.012396732 0.001055806 0.012042365 -828.24973 0 730400 -828.24973 -828.24973 0.00021331998 -0.0031098857 -0.0011682411 0.0049180868 -828.24973 0 730437 -828.24973 -828.24973 -6.8767532e-05 -0.0022345731 -0.0013402945 0.003368565 -828.24973 0 Loop time of 1.09018 on 1 procs for 678 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 = -828.243251665 -828.249732521 -828.249732521 Force two-norm initial, final = 3.11548 7.55741e-06 Force max component initial, final = 2.67716 3.95192e-06 Final line search alpha, max atom move = 1 3.95192e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82557 | 0.82557 | 0.82557 | 0.0 | 75.73 Neigh | 0.12319 | 0.12319 | 0.12319 | 0.0 | 11.30 Comm | 0.041417 | 0.041417 | 0.041417 | 0.0 | 3.80 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.06 Other | | 0.09923 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 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 : 730437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730437 -827.83441 -827.83441 1753.5029 741.62229 -456.15856 4975.045 -827.83441 0 730500 -827.86213 -827.86213 -106.35005 -224.58653 -16.246184 -78.217428 -827.86213 0 730600 -827.8631 -827.8631 0.53395091 -8.9167775 4.5886131 5.9300171 -827.8631 0 730700 -827.86311 -827.86311 1.9609068 0.94609401 4.7726545 0.16397205 -827.86311 0 730800 -827.86311 -827.86311 -0.65572742 -0.80003351 -0.46222976 -0.70491899 -827.86311 0 730900 -827.86311 -827.86311 0.18139547 0.69779631 0.44659643 -0.60020634 -827.86311 0 731000 -827.86311 -827.86311 0.14993246 0.11666501 0.16756793 0.16556445 -827.86311 0 731100 -827.86311 -827.86311 0.058572474 0.13869335 0.061174923 -0.024150853 -827.86311 0 731200 -827.86311 -827.86311 -0.004140401 -0.0050834723 -0.0044558071 -0.0028819237 -827.86311 0 731268 -827.86311 -827.86311 -7.4252177e-07 3.2314026e-06 7.656797e-07 -6.2246476e-06 -827.86311 0 Loop time of 1.36839 on 1 procs for 831 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 = -827.834409387 -827.863109793 -827.863109793 Force two-norm initial, final = 6.16991 1.2408e-08 Force max component initial, final = 5.8377 7.30343e-09 Final line search alpha, max atom move = 1 7.30343e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 74.64 Neigh | 0.17111 | 0.17111 | 0.17111 | 0.0 | 12.50 Comm | 0.052817 | 0.052817 | 0.052817 | 0.0 | 3.86 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1221 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 166 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 : 731268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731268 -827.29112 -827.29112 2435.3918 453.68374 -187.7709 7040.2626 -827.29112 0 731300 -827.34139 -827.34139 198.50167 -97.489386 374.72929 318.2651 -827.34139 0 731400 -827.34516 -827.34516 8.2485942 52.526953 1.980793 -29.761963 -827.34516 0 731500 -827.34523 -827.34523 23.123827 1.9672732 47.613511 19.790699 -827.34523 0 731600 -827.34523 -827.34523 0.16966585 1.6197211 -2.2922204 1.1814969 -827.34523 0 731700 -827.34523 -827.34523 1.5627623 1.1243831 1.2904447 2.2734589 -827.34523 0 731800 -827.34523 -827.34523 -0.45779978 -1.2586396 -0.46057068 0.34581096 -827.34523 0 731900 -827.34523 -827.34523 0.83393188 0.73982896 1.0690562 0.69291045 -827.34523 0 732000 -827.34523 -827.34523 -0.65876235 -0.78665263 -0.64412544 -0.54550898 -827.34523 0 732100 -827.34523 -827.34523 -0.0038919422 -0.0043813312 -0.0034475367 -0.0038469587 -827.34523 0 732138 -827.34523 -827.34523 -0.00060433413 0.0086031707 -0.020112978 0.0096968048 -827.34523 0 Loop time of 1.37332 on 1 procs for 870 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 = -827.291121343 -827.345232482 -827.345232482 Force two-norm initial, final = 8.62303 2.8179e-05 Force max component initial, final = 8.26366 2.36184e-05 Final line search alpha, max atom move = 1 2.36184e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 73.98 Neigh | 0.18549 | 0.18549 | 0.18549 | 0.0 | 13.51 Comm | 0.052555 | 0.052555 | 0.052555 | 0.0 | 3.83 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.1183 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732138 -826.70201 -826.70201 2711.6047 105.97472 -7.5213378 8036.3608 -826.70201 0 732200 -826.76862 -826.76862 181.80668 462.38235 333.15563 -250.11795 -826.76862 0 732300 -826.77078 -826.77078 38.050487 105.12048 63.36756 -54.336574 -826.77078 0 732400 -826.77087 -826.77087 -10.415859 -17.614901 12.530045 -26.16272 -826.77087 0 732500 -826.77088 -826.77088 -0.2027031 0.036447065 -0.22390868 -0.42064769 -826.77088 0 732600 -826.77088 -826.77088 -0.78453126 -2.4848835 -0.15093927 0.28222901 -826.77088 0 732700 -826.77088 -826.77088 -0.021218075 0.04578905 0.11428784 -0.22373112 -826.77088 0 732800 -826.77088 -826.77088 -0.61464236 -0.27556558 -1.1120757 -0.45628583 -826.77088 0 732900 -826.77088 -826.77088 -0.050497188 0.21856271 -0.13031507 -0.2397392 -826.77088 0 733000 -826.77088 -826.77088 -0.027352853 0.13758842 -0.14740324 -0.072243739 -826.77088 0 733100 -826.77088 -826.77088 -0.011679981 0.050238979 -0.058283419 -0.026995502 -826.77088 0 733200 -826.77088 -826.77088 -0.0037944705 0.0096939019 -0.015509899 -0.0055674142 -826.77088 0 733300 -826.77088 -826.77088 -0.0054170049 -0.001740761 -0.00890658 -0.0056036737 -826.77088 0 733400 -826.77088 -826.77088 -1.4294459e-05 4.2314952e-06 -4.2456919e-05 -4.6579544e-06 -826.77088 0 733500 -826.77088 -826.77088 -7.2517466e-08 9.2283999e-07 6.1962413e-07 -1.7600165e-06 -826.77088 0 733576 -826.77088 -826.77088 1.2575693e-08 -1.4199364e-07 -1.7644225e-07 3.5616296e-07 -826.77088 0 Loop time of 2.19925 on 1 procs for 1438 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.702012083 -826.770876549 -826.770876549 Force two-norm initial, final = 9.82377 5.58777e-10 Force max component initial, final = 9.43706 4.18208e-10 Final line search alpha, max atom move = 1 4.18208e-10 Iterations, force evaluations = 1438 2876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7089 | 1.7089 | 1.7089 | 0.0 | 77.70 Neigh | 0.207 | 0.207 | 0.207 | 0.0 | 9.41 Comm | 0.081606 | 0.081606 | 0.081606 | 0.0 | 3.71 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.06 Other | | 0.2001 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733576 -826.12809 -826.12809 2757.5911 -107.66343 95.395768 8285.041 -826.12809 0 733600 -826.19238 -826.19238 -266.2998 -182.63985 -360.89613 -255.36343 -826.19238 0 733700 -826.19901 -826.19901 14.340304 1.6451649 6.2113938 35.164352 -826.19901 0 733800 -826.1991 -826.1991 10.323275 31.413818 -2.9943364 2.5503448 -826.1991 0 733900 -826.19911 -826.19911 -2.0466743 -4.1096277 -2.9940913 0.96369616 -826.19911 0 734000 -826.19911 -826.19911 -0.54188666 -1.8503885 0.032996477 0.19173202 -826.19911 0 734100 -826.19911 -826.19911 0.91323108 0.087596764 0.89459746 1.757499 -826.19911 0 734200 -826.19911 -826.19911 -0.016663513 -0.33764457 -0.25941917 0.5470732 -826.19911 0 734300 -826.19911 -826.19911 0.03797945 0.024866389 0.051826658 0.037245305 -826.19911 0 734400 -826.19911 -826.19911 -0.0016303531 0.0015877961 -0.0096162061 0.0031373506 -826.19911 0 734500 -826.19911 -826.19911 -9.1864424e-05 -0.000123595 -0.00046959356 0.00031759529 -826.19911 0 734600 -826.19911 -826.19911 -2.203465e-05 -2.8661058e-05 -2.1187648e-05 -1.6255243e-05 -826.19911 0 734700 -826.19911 -826.19911 -5.0494342e-08 1.0851942e-07 -1.9231578e-07 -6.7686664e-08 -826.19911 0 734800 -826.19911 -826.19911 -1.6170152e-08 -1.0490776e-08 -2.1227333e-08 -1.6792347e-08 -826.19911 0 734815 -826.19911 -826.19911 -3.5959328e-09 -1.3799031e-08 -7.4364089e-09 1.0447642e-08 -826.19911 0 Loop time of 1.90998 on 1 procs for 1239 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 = -826.12809002 -826.199107357 -826.199107357 Force two-norm initial, final = 10.1202 2.46174e-11 Force max component initial, final = 9.73409 1.62231e-11 Final line search alpha, max atom move = 1 1.62231e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4641 | 1.4641 | 1.4641 | 0.0 | 76.65 Neigh | 0.19829 | 0.19829 | 0.19829 | 0.0 | 10.38 Comm | 0.072043 | 0.072043 | 0.072043 | 0.0 | 3.77 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.06 Other | | 0.1741 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 209 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734815 -825.6015 -825.6015 2599.4873 -276.75262 161.65807 7913.5563 -825.6015 0 734900 -825.66465 -825.66465 14.29322 -22.701095 -23.271079 88.851833 -825.66465 0 735000 -825.66552 -825.66552 -1.4456393 -1.620892 1.2828224 -3.9988482 -825.66552 0 735100 -825.66554 -825.66554 12.361031 20.693744 19.074266 -2.6849187 -825.66554 0 735200 -825.66555 -825.66555 -0.17073789 -0.24616097 -0.091012265 -0.17504044 -825.66555 0 735300 -825.66555 -825.66555 -0.029514717 -0.041331684 -0.04954151 0.0023290416 -825.66555 0 735400 -825.66555 -825.66555 -0.064953405 -0.089593322 0.0058999335 -0.11116683 -825.66555 0 735500 -825.66555 -825.66555 -0.0076912979 -0.023370714 0.00034585439 -4.9033765e-05 -825.66555 0 735600 -825.66555 -825.66555 -0.0054116808 -0.0054786121 -0.0057203498 -0.0050360806 -825.66555 0 735625 -825.66555 -825.66555 7.2451031e-06 -5.3005748e-05 1.4506115e-05 6.0234942e-05 -825.66555 0 Loop time of 1.28707 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 = -825.601501052 -825.665548186 -825.665548186 Force two-norm initial, final = 9.66682 2.27244e-07 Force max component initial, final = 9.30264 7.08054e-08 Final line search alpha, max atom move = 1 7.08054e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95282 | 0.95282 | 0.95282 | 0.0 | 74.03 Neigh | 0.17114 | 0.17114 | 0.17114 | 0.0 | 13.30 Comm | 0.049166 | 0.049166 | 0.049166 | 0.0 | 3.82 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.113 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 175 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735625 -825.51413 -825.51413 680.84692 161.68026 -211.99953 2092.86 -825.51413 0 735700 -825.51884 -825.51884 -3.2301177 5.1973858 -24.979436 10.091697 -825.51884 0 735800 -825.5189 -825.5189 1.0954805 6.8378754 6.1247764 -9.6762104 -825.5189 0 735900 -825.5189 -825.5189 0.98028086 1.0965519 1.0348303 0.80946039 -825.5189 0 736000 -825.5189 -825.5189 0.32487041 0.43408037 0.58286236 -0.04233152 -825.5189 0 736100 -825.5189 -825.5189 -0.071261995 -0.1233002 0.036676536 -0.12716232 -825.5189 0 736200 -825.5189 -825.5189 -0.0027794408 -0.0064678679 -0.0037028183 0.0018323638 -825.5189 0 736300 -825.5189 -825.5189 -1.244799e-06 1.4754488e-05 4.0436237e-06 -2.2532509e-05 -825.5189 0 736346 -825.5189 -825.5189 -4.74406e-07 1.3245967e-06 -1.7026171e-06 -1.0451976e-06 -825.5189 0 Loop time of 1.16321 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 = -825.514126652 -825.518897773 -825.518897773 Force two-norm initial, final = 2.57003 6.40915e-09 Force max component initial, final = 2.46153 2.00288e-09 Final line search alpha, max atom move = 1 2.00288e-09 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86513 | 0.86513 | 0.86513 | 0.0 | 74.37 Neigh | 0.14896 | 0.14896 | 0.14896 | 0.0 | 12.81 Comm | 0.044416 | 0.044416 | 0.044416 | 0.0 | 3.82 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.1038 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 144 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736346 -824.98902 -824.98902 2378.2655 -312.1471 110.88703 7336.0566 -824.98902 0 736400 -825.04046 -825.04046 1.0910161 3.7108132 -3.6292868 3.1915219 -825.04046 0 736500 -825.04273 -825.04273 -2.8467449 -1.0935891 1.7617956 -9.208441 -825.04273 0 736600 -825.04277 -825.04277 -0.30762127 3.2405216 -0.89541744 -3.267968 -825.04277 0 736700 -825.04278 -825.04278 -2.4216941 -0.98061211 -0.85809236 -5.426378 -825.04278 0 736800 -825.04278 -825.04278 -0.12392771 -0.17525579 -0.14466118 -0.051866161 -825.04278 0 736900 -825.04278 -825.04278 0.16152568 0.034687525 0.20985492 0.2400346 -825.04278 0 737000 -825.04278 -825.04278 0.19480576 0.08840834 0.13293685 0.3630721 -825.04278 0 737100 -825.04278 -825.04278 -0.00075104884 0.0027275271 -0.0060224245 0.0010417508 -825.04278 0 737200 -825.04278 -825.04278 -0.0001392382 -0.00044508564 -0.00012305332 0.00015042437 -825.04278 0 737300 -825.04278 -825.04278 -2.6408743e-05 -5.3187208e-05 -9.5334549e-06 -1.6505568e-05 -825.04278 0 737400 -825.04278 -825.04278 1.3133674e-06 -2.1051516e-06 1.0254875e-05 -4.2096218e-06 -825.04278 0 737500 -825.04278 -825.04278 2.0875762e-08 1.0938512e-07 3.6696005e-08 -8.3453836e-08 -825.04278 0 737507 -825.04278 -825.04278 -1.1706108e-07 -2.0151098e-07 7.6503679e-10 -1.5043729e-07 -825.04278 0 Loop time of 1.79199 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.989023224 -825.042776367 -825.042776367 Force two-norm initial, final = 8.95125 3.04589e-10 Force max component initial, final = 8.62964 2.37182e-10 Final line search alpha, max atom move = 1 2.37182e-10 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3881 | 1.3881 | 1.3881 | 0.0 | 77.46 Neigh | 0.1728 | 0.1728 | 0.1728 | 0.0 | 9.64 Comm | 0.066384 | 0.066384 | 0.066384 | 0.0 | 3.70 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.07 Other | | 0.1633 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 174 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 : 737507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737507 -824.59526 -824.59526 2000.8867 -407.0416 131.36734 6278.3343 -824.59526 0 737600 -824.63481 -824.63481 -45.050018 -74.211899 -32.729005 -28.20915 -824.63481 0 737700 -824.63543 -824.63543 -3.0220685 -6.4728057 -1.425933 -1.1674668 -824.63543 0 737800 -824.63543 -824.63543 5.4402613 12.775739 5.8915226 -2.3464778 -824.63543 0 737900 -824.63543 -824.63543 -9.649715 -15.165693 -11.183675 -2.5997772 -824.63543 0 738000 -824.63544 -824.63544 -1.5472221 -0.50257193 -2.5764999 -1.5625945 -824.63544 0 738100 -824.63544 -824.63544 0.01168947 -0.022922501 0.034744637 0.023246276 -824.63544 0 738200 -824.63544 -824.63544 -0.0096990879 0.020568535 -0.011512795 -0.038153004 -824.63544 0 738300 -824.63544 -824.63544 2.119209e-07 -1.8314226e-05 7.3869086e-06 1.156308e-05 -824.63544 0 738400 -824.63544 -824.63544 4.3690687e-06 4.6253483e-06 2.6751355e-06 5.8067222e-06 -824.63544 0 738500 -824.63544 -824.63544 1.1357198e-07 9.0492517e-08 6.0809137e-08 1.8941429e-07 -824.63544 0 738556 -824.63544 -824.63544 -2.0420949e-08 -2.1317255e-08 -1.3743191e-08 -2.6202401e-08 -824.63544 0 Loop time of 1.64797 on 1 procs for 1049 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 = -824.595255805 -824.635435119 -824.635435119 Force two-norm initial, final = 7.67302 5.43118e-11 Force max component initial, final = 7.38917 3.08382e-11 Final line search alpha, max atom move = 1 3.08382e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2489 | 1.2489 | 1.2489 | 0.0 | 75.78 Neigh | 0.18767 | 0.18767 | 0.18767 | 0.0 | 11.39 Comm | 0.062306 | 0.062306 | 0.062306 | 0.0 | 3.78 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.06 Other | | 0.1479 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 194 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738556 -824.26827 -824.26827 1665.9731 -383.95778 112.54491 5269.3322 -824.26827 0 738600 -824.29544 -824.29544 62.656056 -16.648258 47.193349 157.42308 -824.29544 0 738700 -824.29667 -824.29667 38.225499 58.898104 6.4943265 49.284067 -824.29667 0 738800 -824.29678 -824.29678 -8.7058477 -0.026243238 -15.045304 -11.045996 -824.29678 0 738900 -824.29678 -824.29678 -0.21127018 -0.5717208 1.2131953 -1.2752851 -824.29678 0 739000 -824.29678 -824.29678 -0.32783318 -0.86090432 -0.38007985 0.25748463 -824.29678 0 739100 -824.29678 -824.29678 -0.11640962 -0.73868041 -0.33542634 0.7248779 -824.29678 0 739200 -824.29678 -824.29678 -0.34834033 -0.088971766 -0.0418216 -0.91422763 -824.29678 0 739300 -824.29678 -824.29678 0.24753048 0.47748695 0.18058096 0.084523546 -824.29678 0 739400 -824.29678 -824.29678 -0.016480135 -0.028591039 0.01845712 -0.039306486 -824.29678 0 739416 -824.29678 -824.29678 0.0010139923 -0.00026699314 0.00057979379 0.0027291764 -824.29678 0 Loop time of 1.35021 on 1 procs for 860 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 = -824.268270484 -824.29677824 -824.29677824 Force two-norm initial, final = 6.44081 8.00248e-06 Force max component initial, final = 6.20439 3.21347e-06 Final line search alpha, max atom move = 1 3.21347e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0274 | 1.0274 | 1.0274 | 0.0 | 76.09 Neigh | 0.15073 | 0.15073 | 0.15073 | 0.0 | 11.16 Comm | 0.050449 | 0.050449 | 0.050449 | 0.0 | 3.74 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.1206 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 146 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739416 -824.00613 -824.00613 1304.193 -379.51594 77.711907 4214.3831 -824.00613 0 739500 -824.02445 -824.02445 -63.714167 -219.29496 -1.790988 29.943452 -824.02445 0 739600 -824.02473 -824.02473 -11.408405 -4.5659813 15.561609 -45.220841 -824.02473 0 739700 -824.02474 -824.02474 1.5375093 1.1836696 2.0568616 1.3719966 -824.02474 0 739800 -824.02474 -824.02474 -7.2201895 -11.585806 -3.8625229 -6.2122397 -824.02474 0 739900 -824.02474 -824.02474 -0.35548997 -0.30419381 -0.50693543 -0.25534067 -824.02474 0 740000 -824.02474 -824.02474 1.3925324 1.1030254 1.8077804 1.2667914 -824.02474 0 740100 -824.02474 -824.02474 -0.051896356 -0.25536712 -0.013188579 0.11286663 -824.02474 0 740200 -824.02474 -824.02474 -0.02089986 -0.021277017 -0.027370495 -0.014052067 -824.02474 0 740233 -824.02474 -824.02474 0.0047483051 0.0030435374 -0.020304358 0.031505736 -824.02474 0 Loop time of 1.27706 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.006126503 -824.024741125 -824.024741125 Force two-norm initial, final = 5.15874 6.08223e-05 Force max component initial, final = 4.96412 3.71106e-05 Final line search alpha, max atom move = 1 3.71106e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96268 | 0.96268 | 0.96268 | 0.0 | 75.38 Neigh | 0.15286 | 0.15286 | 0.15286 | 0.0 | 11.97 Comm | 0.047959 | 0.047959 | 0.047959 | 0.0 | 3.76 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1126 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740233 -823.80608 -823.80608 1006.5978 -291.95248 72.652091 3239.0937 -823.80608 0 740300 -823.81682 -823.81682 31.860104 43.517546 15.005366 37.0574 -823.81682 0 740400 -823.81714 -823.81714 -3.1672508 -7.8379664 8.0226551 -9.6864412 -823.81714 0 740500 -823.81714 -823.81714 0.22331685 1.1918017 -0.82531053 0.3034594 -823.81714 0 740600 -823.81714 -823.81714 -0.25161806 -0.089245046 -0.39716637 -0.26844278 -823.81714 0 740700 -823.81714 -823.81714 0.40745815 0.47731649 0.47608607 0.26897189 -823.81714 0 740800 -823.81714 -823.81714 0.09929732 0.047954533 0.135329 0.11460843 -823.81714 0 740900 -823.81714 -823.81714 0.024747916 0.012042849 0.10333918 -0.041138277 -823.81714 0 741000 -823.81714 -823.81714 -0.0088439377 -0.013098676 -0.029141718 0.01570858 -823.81714 0 741100 -823.81714 -823.81714 -0.00073522198 -0.00037497543 -0.00091466963 -0.00091602088 -823.81714 0 741200 -823.81714 -823.81714 7.2792733e-06 9.479326e-06 3.7213058e-06 8.637188e-06 -823.81714 0 741300 -823.81714 -823.81714 2.009797e-07 2.4658623e-07 2.0655175e-07 1.4980111e-07 -823.81714 0 741335 -823.81714 -823.81714 -5.1880254e-08 -4.6099704e-08 -5.2286334e-08 -5.7254724e-08 -823.81714 0 Loop time of 1.697 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.806077588 -823.817143942 -823.817143942 Force two-norm initial, final = 3.96328 1.13274e-10 Force max component initial, final = 3.81651 6.74613e-11 Final line search alpha, max atom move = 1 6.74613e-11 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 77.20 Neigh | 0.16925 | 0.16925 | 0.16925 | 0.0 | 9.97 Comm | 0.063189 | 0.063189 | 0.063189 | 0.0 | 3.72 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.06 Other | | 0.1531 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 174 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741335 -823.66579 -823.66579 706.02305 -220.88835 65.433303 2273.5242 -823.66579 0 741400 -823.67114 -823.67114 186.00645 171.44828 -7.8227735 394.39383 -823.67114 0 741500 -823.67131 -823.67131 -1.6172714 -4.4917835 0.9061761 -1.2662068 -823.67131 0 741600 -823.67131 -823.67131 0.25097818 -0.67266577 0.33474944 1.0908509 -823.67131 0 741700 -823.67131 -823.67131 0.16707393 -0.8365618 -0.15677716 1.4945608 -823.67131 0 741800 -823.67131 -823.67131 -0.035832016 0.054422157 -0.22975364 0.067835435 -823.67131 0 741820 -823.67131 -823.67131 -0.002255205 0.0097029829 -0.014232147 -0.0022364516 -823.67131 0 Loop time of 0.812022 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.665790068 -823.671312492 -823.671312492 Force two-norm initial, final = 2.78325 3.43227e-05 Force max component initial, final = 2.67946 1.67759e-05 Final line search alpha, max atom move = 1 1.67759e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59217 | 0.59217 | 0.59217 | 0.0 | 72.92 Neigh | 0.11753 | 0.11753 | 0.11753 | 0.0 | 14.47 Comm | 0.030935 | 0.030935 | 0.030935 | 0.0 | 3.81 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.06 Other | | 0.07083 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59324 ave 59324 max 59324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59324 Ave neighs/atom = 511.414 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741820 -823.58311 -823.58311 413.20815 -125.44256 31.725347 1333.3417 -823.58311 0 741900 -823.58499 -823.58499 3.8777095 -4.0885764 2.4939113 13.227794 -823.58499 0 742000 -823.58503 -823.58503 -7.2109949 -20.046173 6.064152 -7.6509633 -823.58503 0 742100 -823.58504 -823.58504 -0.23063584 0.1870883 -0.49786937 -0.38112645 -823.58504 0 742200 -823.58504 -823.58504 -0.047173938 0.41906622 -0.15517291 -0.40541512 -823.58504 0 742300 -823.58504 -823.58504 0.00068402362 -0.0095476692 0.0015476761 0.010052064 -823.58504 0 742400 -823.58504 -823.58504 0.00012049484 0.00048927464 -0.00012278173 -5.0083791e-06 -823.58504 0 742500 -823.58504 -823.58504 1.8103992e-07 6.270863e-07 -1.489721e-07 6.5005564e-08 -823.58504 0 742600 -823.58504 -823.58504 -1.2255423e-07 -1.3887382e-07 -1.6349765e-07 -6.5291211e-08 -823.58504 0 742605 -823.58504 -823.58504 4.5442175e-10 9.0549685e-09 -4.462349e-09 -3.2293542e-09 -823.58504 0 Loop time of 1.22009 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.583106145 -823.585035692 -823.585035692 Force two-norm initial, final = 1.63146 3.24261e-11 Force max component initial, final = 1.57169 1.06748e-11 Final line search alpha, max atom move = 1 1.06748e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93249 | 0.93249 | 0.93249 | 0.0 | 76.43 Neigh | 0.13093 | 0.13093 | 0.13093 | 0.0 | 10.73 Comm | 0.045712 | 0.045712 | 0.045712 | 0.0 | 3.75 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.11 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742605 -823.55754 -823.55754 141.66103 -15.252458 10.463575 429.77197 -823.55754 0 742700 -823.55774 -823.55774 -3.1396812 0.44876061 6.6935867 -16.561391 -823.55774 0 742800 -823.55774 -823.55774 -0.36620155 -0.4903497 -0.64287148 0.034616538 -823.55774 0 742900 -823.55774 -823.55774 -0.17379561 -0.55617677 0.28224044 -0.24745049 -823.55774 0 742945 -823.55774 -823.55774 0.010731723 -0.028780454 0.036452235 0.024523388 -823.55774 0 Loop time of 0.553616 on 1 procs for 340 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 = -823.557537056 -823.557737914 -823.557737914 Force two-norm initial, final = 0.523581 6.24066e-05 Force max component initial, final = 0.506649 4.29742e-05 Final line search alpha, max atom move = 1 4.29742e-05 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41218 | 0.41218 | 0.41218 | 0.0 | 74.45 Neigh | 0.070952 | 0.070952 | 0.070952 | 0.0 | 12.82 Comm | 0.021188 | 0.021188 | 0.021188 | 0.0 | 3.83 Output | 6.4373e-05 | 6.4373e-05 | 6.4373e-05 | 0.0 | 0.01 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.06 Other | | 0.04892 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 742945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742945 -823.5885 -823.5885 -132.33875 62.183153 -3.7393024 -455.46011 -823.5885 0 743000 -823.58872 -823.58872 5.4781252 8.356676 7.5514417 0.52625776 -823.58872 0 743100 -823.58873 -823.58873 0.1700459 1.3368556 -1.4123022 0.58558437 -823.58873 0 743200 -823.58873 -823.58873 0.24584898 -0.068967369 0.0012142554 0.80530006 -823.58873 0 743300 -823.58873 -823.58873 -0.0012751781 0.0012075918 0.0010766652 -0.0061097913 -823.58873 0 743318 -823.58873 -823.58873 0.00078134169 0.00060744685 0.00083085043 0.00090572777 -823.58873 0 Loop time of 0.581289 on 1 procs for 373 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 = -823.58849519 -823.588731358 -823.588731358 Force two-norm initial, final = 0.56001 5.14809e-06 Force max component initial, final = 0.536952 1.12071e-06 Final line search alpha, max atom move = 1 1.12071e-06 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44593 | 0.44593 | 0.44593 | 0.0 | 76.71 Neigh | 0.060673 | 0.060673 | 0.060673 | 0.0 | 10.44 Comm | 0.021725 | 0.021725 | 0.021725 | 0.0 | 3.74 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.06 Other | | 0.05249 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 743318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743318 -823.67613 -823.67613 -411.25187 121.6876 -30.225673 -1325.2175 -823.67613 0 743400 -823.67812 -823.67812 -13.535931 -4.7488492 -24.6441 -11.214843 -823.67812 0 743500 -823.67814 -823.67814 6.7242029 1.5815611 6.4764432 12.114604 -823.67814 0 743600 -823.67814 -823.67814 1.2883024 3.0659461 -0.7145067 1.5134677 -823.67814 0 743700 -823.67814 -823.67814 -0.100952 -1.2508275 1.1784844 -0.2305129 -823.67814 0 743800 -823.67814 -823.67814 0.0055900107 0.00096602441 0.029471285 -0.013667277 -823.67814 0 743900 -823.67814 -823.67814 0.00020266574 -0.00014190881 -0.0002658788 0.0010157848 -823.67814 0 744000 -823.67814 -823.67814 4.2763471e-06 2.0954541e-05 1.053576e-05 -1.866126e-05 -823.67814 0 744093 -823.67814 -823.67814 -1.1009456e-06 -1.5341172e-06 -1.1696163e-06 -5.9910333e-07 -823.67814 0 Loop time of 1.19948 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 = -823.676130322 -823.678141649 -823.678141649 Force two-norm initial, final = 1.62105 2.40945e-09 Force max component initial, final = 1.56227 1.80833e-09 Final line search alpha, max atom move = 1 1.80833e-09 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93945 | 0.93945 | 0.93945 | 0.0 | 78.32 Neigh | 0.10578 | 0.10578 | 0.10578 | 0.0 | 8.82 Comm | 0.04397 | 0.04397 | 0.04397 | 0.0 | 3.67 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.1094 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 Neighbor list builds = 111 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 : 744093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744093 -823.8218 -823.8218 -663.93525 219.74323 -50.532869 -2161.0161 -823.8218 0 744100 -823.82549 -823.82549 59.813 119.59585 -74.699328 134.54248 -823.82549 0 744200 -823.82724 -823.82724 -4.7933539 7.4146162 -17.042647 -4.7520305 -823.82724 0 744300 -823.82727 -823.82727 -5.0977089 -10.315437 -0.48108702 -4.4966025 -823.82727 0 744400 -823.82727 -823.82727 0.37946313 0.76947878 0.093373099 0.27553751 -823.82727 0 744500 -823.82727 -823.82727 -0.23535474 -0.12467617 -0.29742887 -0.28395917 -823.82727 0 744600 -823.82727 -823.82727 -0.0058788869 0.052201991 -0.066176311 -0.0036623409 -823.82727 0 744700 -823.82727 -823.82727 -0.0001153864 -0.00018035881 -0.00014310664 -2.2693757e-05 -823.82727 0 744800 -823.82727 -823.82727 4.8719562e-06 4.4680194e-06 -9.2181261e-06 1.9365975e-05 -823.82727 0 744888 -823.82727 -823.82727 -1.0419786e-07 -1.5275251e-07 -6.2299329e-08 -9.7541735e-08 -823.82727 0 Loop time of 1.30367 on 1 procs for 795 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 = -823.821797733 -823.827274508 -823.827274508 Force two-norm initial, final = 2.64647 2.48814e-10 Force max component initial, final = 2.5473 1.80023e-10 Final line search alpha, max atom move = 1 1.80023e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99556 | 0.99556 | 0.99556 | 0.0 | 76.37 Neigh | 0.13929 | 0.13929 | 0.13929 | 0.0 | 10.68 Comm | 0.048652 | 0.048652 | 0.048652 | 0.0 | 3.73 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.06 Other | | 0.1192 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 Neighbor list builds = 140 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744888 -824.02746 -824.02746 -931.80382 238.94593 -44.809832 -2989.5476 -824.02746 0 744900 -824.03597 -824.03597 157.26205 9.6497998 208.88764 253.24869 -824.03597 0 745000 -824.03807 -824.03807 -123.58447 -295.84254 -268.68785 193.77699 -824.03807 0 745100 -824.03815 -824.03815 0.3291714 1.1543598 -0.22788174 0.061036113 -824.03815 0 745200 -824.03815 -824.03815 -0.66926594 4.889791 4.2202915 -11.11788 -824.03815 0 745300 -824.03815 -824.03815 0.44523277 0.36138615 0.69441951 0.27989265 -824.03815 0 745400 -824.03815 -824.03815 0.0027583861 0.0033567449 0.011728195 -0.0068097815 -824.03815 0 745454 -824.03815 -824.03815 -0.0025982854 -0.0070776134 -0.0018917698 0.0011745268 -824.03815 0 Loop time of 0.916715 on 1 procs for 566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.027463661 -824.038153149 -824.038153149 Force two-norm initial, final = 3.65409 8.76906e-06 Force max component initial, final = 3.52332 8.33907e-06 Final line search alpha, max atom move = 1 8.33907e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6637 | 0.6637 | 0.6637 | 0.0 | 72.40 Neigh | 0.13925 | 0.13925 | 0.13925 | 0.0 | 15.19 Comm | 0.035333 | 0.035333 | 0.035333 | 0.0 | 3.85 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.06 Other | | 0.07776 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 142 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 : 745454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745454 -824.29541 -824.29541 -1198.2112 295.80416 -84.308505 -3806.1292 -824.29541 0 745500 -824.31176 -824.31176 -55.084017 18.227902 -304.23851 120.75855 -824.31176 0 745600 -824.3131 -824.3131 47.216473 107.4873 30.316804 3.8453162 -824.3131 0 745700 -824.31311 -824.31311 -2.4956915 -1.2858344 -4.0446056 -2.1566346 -824.31311 0 745800 -824.31311 -824.31311 0.092369154 0.40985018 1.6269569 -1.7596996 -824.31311 0 745900 -824.31311 -824.31311 0.12472907 0.3266924 0.15677961 -0.10928479 -824.31311 0 745928 -824.31311 -824.31311 0.066852488 0.11856464 0.07601099 0.0059818307 -824.31311 0 Loop time of 0.835043 on 1 procs for 474 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 = -824.295414961 -824.313111951 -824.313111951 Force two-norm initial, final = 4.65212 0.000177493 Force max component initial, final = 4.48459 0.00013965 Final line search alpha, max atom move = 1 0.00013965 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58813 | 0.58813 | 0.58813 | 0.0 | 70.43 Neigh | 0.14311 | 0.14311 | 0.14311 | 0.0 | 17.14 Comm | 0.032896 | 0.032896 | 0.032896 | 0.0 | 3.94 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.05 Other | | 0.07034 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745928 -824.62871 -824.62871 -1440.5765 337.21475 -90.773193 -4568.1711 -824.62871 0 746000 -824.65402 -824.65402 125.21104 153.52215 332.68732 -110.57635 -824.65402 0 746100 -824.65489 -824.65489 8.7088564 -54.630931 65.961778 14.795722 -824.65489 0 746200 -824.6549 -824.6549 -3.0661168 -6.3951224 -0.54469481 -2.2585331 -824.6549 0 746300 -824.6549 -824.6549 -6.4318692 -1.7760966 -12.713447 -4.8060636 -824.6549 0 746400 -824.6549 -824.6549 -0.39382181 -0.48006843 -0.62129186 -0.080105148 -824.6549 0 746500 -824.6549 -824.6549 -0.16531154 -0.15625583 -0.31851989 -0.021158897 -824.6549 0 746600 -824.6549 -824.6549 0.10741548 0.37487858 0.048315984 -0.10094813 -824.6549 0 746700 -824.6549 -824.6549 -0.0077473993 -0.0071079394 -0.030477326 0.014343067 -824.6549 0 746800 -824.6549 -824.6549 -0.0033281375 -0.014786451 -0.00020879215 0.0050108303 -824.6549 0 746900 -824.6549 -824.6549 0.0021402295 0.0035367794 0.0013984338 0.0014854752 -824.6549 0 746971 -824.6549 -824.6549 0.00071695941 0.00011244351 0.0050479898 -0.003009555 -824.6549 0 Loop time of 1.63201 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.628713281 -824.654900747 -824.654900747 Force two-norm initial, final = 5.58459 7.08128e-06 Force max component initial, final = 5.38075 5.94389e-06 Final line search alpha, max atom move = 1 5.94389e-06 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.238 | 1.238 | 1.238 | 0.0 | 75.86 Neigh | 0.18627 | 0.18627 | 0.18627 | 0.0 | 11.41 Comm | 0.061954 | 0.061954 | 0.061954 | 0.0 | 3.80 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.06 Other | | 0.1445 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 183 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746971 -825.02903 -825.02903 -1710.7776 306.84619 -100.13739 -5339.0416 -825.02903 0 747000 -825.06136 -825.06136 521.61694 1081.8438 413.92609 69.080881 -825.06136 0 747100 -825.06517 -825.06517 15.182697 35.254944 -6.4454571 16.738605 -825.06517 0 747200 -825.06538 -825.06538 -0.5433131 0.44222388 -5.8562271 3.7840639 -825.06538 0 747300 -825.06539 -825.06539 18.835382 14.59925 9.4688966 32.437999 -825.06539 0 747400 -825.06539 -825.06539 0.56764478 0.27258591 1.2381754 0.19217302 -825.06539 0 747500 -825.06539 -825.06539 0.72466699 -0.057848376 1.0745652 1.1572842 -825.06539 0 747600 -825.06539 -825.06539 0.081875734 0.15412812 0.12354694 -0.032047859 -825.06539 0 747700 -825.06539 -825.06539 0.0066830747 0.055721073 0.0065678925 -0.042239742 -825.06539 0 747800 -825.06539 -825.06539 0.0010368176 0.0010170997 0.0009858571 0.0011074959 -825.06539 0 747900 -825.06539 -825.06539 -2.1414273e-05 6.1564884e-05 4.1886085e-05 -0.00016769379 -825.06539 0 748000 -825.06539 -825.06539 -5.380204e-09 -4.0688196e-07 -1.2908678e-07 5.1982813e-07 -825.06539 0 748100 -825.06539 -825.06539 8.5932354e-08 2.0678328e-07 -2.4677082e-08 7.5690862e-08 -825.06539 0 748133 -825.06539 -825.06539 1.150279e-08 9.3210416e-09 1.4292738e-08 1.089459e-08 -825.06539 0 Loop time of 1.8846 on 1 procs for 1162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.029034992 -825.065390733 -825.065390733 Force two-norm initial, final = 6.51987 4.44191e-11 Force max component initial, final = 6.28635 1.6822e-11 Final line search alpha, max atom move = 1 1.6822e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4075 | 1.4075 | 1.4075 | 0.0 | 74.68 Neigh | 0.23607 | 0.23607 | 0.23607 | 0.0 | 12.53 Comm | 0.071479 | 0.071479 | 0.071479 | 0.0 | 3.79 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.06 Other | | 0.1682 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59464 ave 59464 max 59464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59464 Ave neighs/atom = 512.621 Neighbor list builds = 234 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748133 -825.49661 -825.49661 -1955.0074 254.61671 -98.268288 -6021.3705 -825.49661 0 748200 -825.54273 -825.54273 -678.21355 -896.05197 -430.51713 -708.07156 -825.54273 0 748300 -825.544 -825.544 22.276508 34.355966 -7.8656199 40.339178 -825.544 0 748400 -825.54402 -825.54402 -3.9607121 -5.4891848 -6.8747785 0.48182708 -825.54402 0 748500 -825.54402 -825.54402 0.55115813 0.15177152 0.72540327 0.7762996 -825.54402 0 748600 -825.54402 -825.54402 -0.17747488 -0.25511501 -0.3332531 0.055943453 -825.54402 0 748700 -825.54402 -825.54402 -0.19885979 -0.048305537 -0.50540156 -0.042872288 -825.54402 0 748800 -825.54402 -825.54402 -0.072177353 -0.027169578 -0.15627796 -0.033084525 -825.54402 0 748900 -825.54402 -825.54402 -0.00444343 -0.0051720249 -0.0050366151 -0.00312165 -825.54402 0 749000 -825.54402 -825.54402 -1.5713737e-05 -9.8631359e-06 -4.9174504e-05 1.1896429e-05 -825.54402 0 749100 -825.54402 -825.54402 -9.0324038e-07 -3.5332152e-07 -1.3977517e-06 -9.5864791e-07 -825.54402 0 749175 -825.54402 -825.54402 1.7159271e-07 1.9617757e-08 6.3607103e-07 -1.4091066e-07 -825.54402 0 Loop time of 1.6552 on 1 procs for 1042 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.496613228 -825.544020718 -825.544020718 Force two-norm initial, final = 7.34954 7.81528e-10 Force max component initial, final = 7.08657 7.48256e-10 Final line search alpha, max atom move = 1 7.48256e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2563 | 1.2563 | 1.2563 | 0.0 | 75.90 Neigh | 0.1868 | 0.1868 | 0.1868 | 0.0 | 11.29 Comm | 0.062484 | 0.062484 | 0.062484 | 0.0 | 3.78 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1484 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59490 Ave neighs/atom = 512.845 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749175 -826.02748 -826.02748 -2157.4496 184.17729 -84.794497 -6571.7315 -826.02748 0 749200 -826.07947 -826.07947 153.10017 590.09294 -306.32552 175.53309 -826.07947 0 749300 -826.08486 -826.08486 -71.12355 -27.519891 -139.69244 -46.158323 -826.08486 0 749400 -826.08531 -826.08531 -8.7422813 -18.057295 -3.0222866 -5.1472621 -826.08531 0 749500 -826.08531 -826.08531 7.712643 0.05655348 14.531294 8.5500815 -826.08531 0 749600 -826.08532 -826.08532 -3.7483066 -5.5367741 -2.8084142 -2.8997315 -826.08532 0 749700 -826.08532 -826.08532 1.6932487 0.61946439 2.3034971 2.1567847 -826.08532 0 749800 -826.08532 -826.08532 -0.21881996 -0.19146059 0.0052796767 -0.47027895 -826.08532 0 749900 -826.08532 -826.08532 0.039712614 0.076173764 0.035658093 0.0073059839 -826.08532 0 749953 -826.08532 -826.08532 -0.066984083 -0.15496973 -0.021209077 -0.02477344 -826.08532 0 Loop time of 1.34132 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.027476202 -826.085319097 -826.085319097 Force two-norm initial, final = 8.02074 0.000194706 Force max component initial, final = 7.73036 0.000182175 Final line search alpha, max atom move = 1 0.000182175 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95675 | 0.95675 | 0.95675 | 0.0 | 71.33 Neigh | 0.21963 | 0.21963 | 0.21963 | 0.0 | 16.37 Comm | 0.051431 | 0.051431 | 0.051431 | 0.0 | 3.83 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.06 Other | | 0.1125 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 216 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749953 -826.60774 -826.60774 -2301.3669 57.617901 -53.612339 -6908.1063 -826.60774 0 750000 -826.66932 -826.66932 -631.81374 -343.97197 -441.69749 -1109.7718 -826.66932 0 750100 -826.67266 -826.67266 3.3838625 -95.211677 60.519157 44.844108 -826.67266 0 750200 -826.67281 -826.67281 -5.2277194 -0.28205513 -9.1797892 -6.2213139 -826.67281 0 750300 -826.67282 -826.67282 7.4296308 0.54037364 9.3270658 12.421453 -826.67282 0 750400 -826.67282 -826.67282 -0.046556264 -0.092507089 0.093730978 -0.14089268 -826.67282 0 750500 -826.67282 -826.67282 -0.030138601 -0.063084945 0.070663736 -0.097994593 -826.67282 0 750600 -826.67282 -826.67282 0.0059067189 -0.005513474 0.035690658 -0.012457027 -826.67282 0 750700 -826.67282 -826.67282 -0.0040493978 -0.0046083278 -0.0041378564 -0.0034020091 -826.67282 0 750800 -826.67282 -826.67282 -1.1418013e-06 -1.9036673e-06 -4.6783522e-07 -1.0539013e-06 -826.67282 0 750859 -826.67282 -826.67282 -1.074751e-07 -3.2950404e-07 7.6831263e-09 -6.0438055e-10 -826.67282 0 Loop time of 1.49277 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.607736413 -826.672818626 -826.672818626 Force two-norm initial, final = 8.43217 3.88663e-10 Force max component initial, final = 8.12161 3.87124e-10 Final line search alpha, max atom move = 1 3.87124e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0992 | 1.0992 | 1.0992 | 0.0 | 73.63 Neigh | 0.20716 | 0.20716 | 0.20716 | 0.0 | 13.88 Comm | 0.056875 | 0.056875 | 0.056875 | 0.0 | 3.81 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.05 Other | | 0.1285 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 207 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750859 -827.20856 -827.20856 -2325.1367 -157.97011 65.210165 -6882.6502 -827.20856 0 750900 -827.27007 -827.27007 -116.06414 237.72043 -53.567745 -532.3451 -827.27007 0 751000 -827.27413 -827.27413 32.721941 3.7730271 -137.77639 232.16918 -827.27413 0 751100 -827.27435 -827.27435 -14.859946 26.854791 -32.278949 -39.155681 -827.27435 0 751200 -827.27436 -827.27436 2.7781598 6.5695597 -3.3982082 5.1631279 -827.27436 0 751300 -827.27437 -827.27437 0.83803607 -1.7911183 1.3118435 2.9933831 -827.27437 0 751400 -827.27437 -827.27437 0.70523829 0.47332572 0.77044659 0.87194256 -827.27437 0 751500 -827.27437 -827.27437 -0.13840362 -0.10305812 -0.01121429 -0.30093844 -827.27437 0 751600 -827.27437 -827.27437 0.30001835 0.19150082 0.46558905 0.24296517 -827.27437 0 751700 -827.27437 -827.27437 -0.065596076 -0.042197873 -0.27405355 0.1194632 -827.27437 0 751788 -827.27437 -827.27437 -0.019745211 -0.044173701 -0.035349662 0.020287729 -827.27437 0 Loop time of 1.54387 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.208556262 -827.274367209 -827.274367209 Force two-norm initial, final = 8.40794 0.000108613 Force max component initial, final = 8.08716 5.18698e-05 Final line search alpha, max atom move = 1 5.18698e-05 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1156 | 1.1156 | 1.1156 | 0.0 | 72.26 Neigh | 0.23984 | 0.23984 | 0.23984 | 0.0 | 15.53 Comm | 0.058521 | 0.058521 | 0.058521 | 0.0 | 3.79 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.1289 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 237 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751788 -827.78067 -827.78067 -2178.501 -427.23858 210.89724 -6319.1617 -827.78067 0 751800 -827.82632 -827.82632 -497.92069 403.78261 -748.21381 -1149.3309 -827.82632 0 751900 -827.83679 -827.83679 0.99152317 11.808102 -11.943975 3.110442 -827.83679 0 752000 -827.83686 -827.83686 14.934661 36.202112 -26.344697 34.946568 -827.83686 0 752100 -827.83686 -827.83686 -3.9578078 -1.7793709 -4.3778776 -5.7161748 -827.83686 0 752200 -827.83686 -827.83686 -0.50631813 -0.12284201 -0.56279419 -0.83331818 -827.83686 0 752289 -827.83686 -827.83686 0.06052258 0.018220809 0.048890584 0.11445635 -827.83686 0 Loop time of 0.892063 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.780665337 -827.836864835 -827.836864835 Force two-norm initial, final = 7.74266 0.000150342 Force max component initial, final = 7.421 0.000134426 Final line search alpha, max atom move = 1 0.000134426 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60332 | 0.60332 | 0.60332 | 0.0 | 67.63 Neigh | 0.18327 | 0.18327 | 0.18327 | 0.0 | 20.54 Comm | 0.035006 | 0.035006 | 0.035006 | 0.0 | 3.92 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.05 Other | | 0.06989 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752289 -828.25193 -828.25193 -1777.3033 -736.54947 441.28606 -5036.6466 -828.25193 0 752300 -828.28007 -828.28007 147.18431 -800.77579 725.19018 517.13852 -828.28007 0 752400 -828.28727 -828.28727 -59.505607 10.511027 -85.185161 -103.84269 -828.28727 0 752500 -828.28731 -828.28731 -1.6749328 -1.8291468 -8.0126671 4.8170155 -828.28731 0 752600 -828.28731 -828.28731 -0.014133442 0.83626858 -7.1431129 6.2644439 -828.28731 0 752700 -828.28731 -828.28731 -0.1813867 -0.52547235 -0.48226487 0.46357712 -828.28731 0 752800 -828.28731 -828.28731 0.026491808 0.75849286 -0.11230062 -0.56671682 -828.28731 0 752900 -828.28731 -828.28731 0.0048822428 0.010298072 -0.00057014503 0.0049188019 -828.28731 0 753000 -828.28731 -828.28731 0.00085739498 0.00080792877 0.00093138199 0.00083287419 -828.28731 0 753097 -828.28731 -828.28731 -1.0555585e-07 1.0928835e-06 2.4182579e-07 -1.6513769e-06 -828.28731 0 Loop time of 1.30714 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.251925473 -828.287314371 -828.287314371 Force two-norm initial, final = 6.24105 2.36459e-09 Force max component initial, final = 5.91196 1.93853e-09 Final line search alpha, max atom move = 1 1.93853e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97618 | 0.97618 | 0.97618 | 0.0 | 74.68 Neigh | 0.16863 | 0.16863 | 0.16863 | 0.0 | 12.90 Comm | 0.049127 | 0.049127 | 0.049127 | 0.0 | 3.76 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.06 Other | | 0.1122 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 173 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753097 -828.54047 -828.54047 -1071.1006 -992.82134 765.60104 -2986.0816 -828.54047 0 753100 -828.54197 -828.54197 431.76361 1401.6522 -2131.838 2025.4767 -828.54197 0 753200 -828.5526 -828.5526 -2.8722476 -14.559724 -14.666439 20.609421 -828.5526 0 753300 -828.55274 -828.55274 0.49322815 -1.7676896 1.8758233 1.3715507 -828.55274 0 753400 -828.55274 -828.55274 0.74491095 0.82856212 0.6251214 0.78104934 -828.55274 0 753500 -828.55274 -828.55274 -1.4987849 -0.31784339 -2.348246 -1.8302654 -828.55274 0 753600 -828.55274 -828.55274 0.071883567 -0.86701233 -0.13045174 1.2131148 -828.55274 0 753700 -828.55274 -828.55274 0.18654538 -0.54945545 0.61137021 0.49772139 -828.55274 0 753800 -828.55274 -828.55274 0.012929486 -0.13857851 0.12149971 0.055867261 -828.55274 0 753900 -828.55274 -828.55274 -0.0057976004 0.017367716 -0.058096797 0.023336279 -828.55274 0 754000 -828.55274 -828.55274 -0.00083290283 -0.014687447 -0.0074532858 0.019642024 -828.55274 0 754100 -828.55274 -828.55274 0.0027245515 0.0047959382 0.002093511 0.0012842054 -828.55274 0 754200 -828.55274 -828.55274 -0.0003114916 0.00037709085 0.00044654826 -0.0017581139 -828.55274 0 754300 -828.55274 -828.55274 -1.6309518e-08 1.0047392e-07 -1.471159e-07 -2.2865782e-09 -828.55274 0 754362 -828.55274 -828.55274 3.7806128e-09 -2.6732324e-08 -3.8686576e-09 4.194282e-08 -828.55274 0 Loop time of 1.93357 on 1 procs for 1265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.540470718 -828.552740869 -828.552740869 Force two-norm initial, final = 3.93933 7.07414e-11 Force max component initial, final = 3.50372 4.92162e-11 Final line search alpha, max atom move = 1 4.92162e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5242 | 1.5242 | 1.5242 | 0.0 | 78.83 Neigh | 0.16287 | 0.16287 | 0.16287 | 0.0 | 8.42 Comm | 0.069993 | 0.069993 | 0.069993 | 0.0 | 3.62 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.02 Modify | 0.0011837 | 0.0011837 | 0.0011837 | 0.0 | 0.06 Other | | 0.175 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754362 -828.59817 -828.59817 -193.2877 -1205.9978 1092.6619 -466.52722 -828.59817 0 754400 -828.59866 -828.59866 -21.975301 -27.450584 -3.9643185 -34.510999 -828.59866 0 754500 -828.59867 -828.59867 -1.5892046 -4.7334373 0.74624471 -0.78042104 -828.59867 0 754600 -828.59867 -828.59867 1.0073019 -0.17954477 3.7922068 -0.5907562 -828.59867 0 754700 -828.59867 -828.59867 -0.23198591 0.0013528313 -0.28463434 -0.41267622 -828.59867 0 754758 -828.59867 -828.59867 -0.16716756 -0.24506796 -0.21126176 -0.04517296 -828.59867 0 Loop time of 0.639129 on 1 procs for 396 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 = -828.598167414 -828.598674798 -828.598674798 Force two-norm initial, final = 1.99332 0.000384139 Force max component initial, final = 1.41475 0.000287522 Final line search alpha, max atom move = 1 0.000287522 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48752 | 0.48752 | 0.48752 | 0.0 | 76.28 Neigh | 0.069099 | 0.069099 | 0.069099 | 0.0 | 10.81 Comm | 0.024061 | 0.024061 | 0.024061 | 0.0 | 3.76 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.06 Other | | 0.05796 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 754758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754758 -828.44281 -828.44281 603.83916 -1329.3628 1284.9445 1855.9357 -828.44281 0 754800 -828.44727 -828.44727 -44.892293 -27.927499 -72.25944 -34.48994 -828.44727 0 754900 -828.44748 -828.44748 4.116426 -33.63486 35.355677 10.628462 -828.44748 0 755000 -828.44748 -828.44748 2.1304334 6.8155186 -2.7549129 2.3306946 -828.44748 0 755100 -828.44748 -828.44748 -1.1107328 -1.4875626 -1.0603127 -0.78432317 -828.44748 0 755200 -828.44748 -828.44748 -0.013804582 -0.019283245 -0.008433771 -0.01369673 -828.44748 0 755300 -828.44748 -828.44748 -0.0034019496 0.018493752 -0.025252286 -0.0034473149 -828.44748 0 755400 -828.44748 -828.44748 -4.3257864e-06 -9.7893811e-06 -3.3925383e-06 2.0456009e-07 -828.44748 0 755500 -828.44748 -828.44748 -2.2868402e-07 -1.3073289e-06 5.9345262e-07 2.7824254e-08 -828.44748 0 755586 -828.44748 -828.44748 -2.3009144e-08 -4.163444e-08 -3.7548248e-08 1.0155255e-08 -828.44748 0 Loop time of 1.28641 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 = -828.442807004 -828.447482203 -828.447482203 Force two-norm initial, final = 3.14242 7.40793e-11 Force max component initial, final = 2.17711 4.8855e-11 Final line search alpha, max atom move = 1 4.8855e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0173 | 1.0173 | 1.0173 | 0.0 | 79.08 Neigh | 0.10106 | 0.10106 | 0.10106 | 0.0 | 7.86 Comm | 0.047091 | 0.047091 | 0.047091 | 0.0 | 3.66 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.12 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755586 -828.14767 -828.14767 1226.2119 -1238.2953 1375.1956 3541.7354 -828.14767 0 755600 -828.16033 -828.16033 -112.10229 -122.20062 -48.561452 -165.54481 -828.16033 0 755700 -828.16318 -828.16318 1.584818 -5.6814059 -23.81161 34.24747 -828.16318 0 755800 -828.16328 -828.16328 2.2768979 7.8709362 -3.3091794 2.2689371 -828.16328 0 755900 -828.16329 -828.16329 0.47117434 4.8459203 -3.5356382 0.10324094 -828.16329 0 756000 -828.16329 -828.16329 1.6951083 -0.42743307 6.8941958 -1.3814378 -828.16329 0 756100 -828.16329 -828.16329 0.067379615 -0.11390859 0.16713951 0.14890792 -828.16329 0 756200 -828.16329 -828.16329 0.016638223 0.020272839 0.018071436 0.011570393 -828.16329 0 756300 -828.16329 -828.16329 -1.9348343e-06 0.0003572761 -0.00032819251 -3.488809e-05 -828.16329 0 756400 -828.16329 -828.16329 -3.5079324e-08 -3.0646923e-07 2.7219769e-07 -7.0966437e-08 -828.16329 0 756456 -828.16329 -828.16329 6.2414267e-08 4.3518531e-09 1.043471e-07 7.8543851e-08 -828.16329 0 Loop time of 1.3861 on 1 procs for 870 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 = -828.147671136 -828.163286757 -828.163286757 Force two-norm initial, final = 4.85188 1.63941e-10 Force max component initial, final = 4.15511 1.22429e-10 Final line search alpha, max atom move = 1 1.22429e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0354 | 1.0354 | 1.0354 | 0.0 | 74.70 Neigh | 0.1767 | 0.1767 | 0.1767 | 0.0 | 12.75 Comm | 0.052395 | 0.052395 | 0.052395 | 0.0 | 3.78 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.06 Other | | 0.1206 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756456 -827.79483 -827.79483 1571.2834 -1114.6831 1326.3369 4502.1964 -827.79483 0 756500 -827.81666 -827.81666 -48.636577 -57.421489 -59.361825 -29.126416 -827.81666 0 756600 -827.81818 -827.81818 -11.825357 -19.843203 -8.4929841 -7.139884 -827.81818 0 756700 -827.8182 -827.8182 -6.2700852 -2.4627802 0.014227875 -16.361703 -827.8182 0 756800 -827.8182 -827.8182 -2.1301695 -8.2000699 -1.5823683 3.3919297 -827.8182 0 756900 -827.8182 -827.8182 -0.17471416 0.023703185 -0.28240807 -0.26543758 -827.8182 0 757000 -827.8182 -827.8182 -0.080553643 0.055828386 -0.1944209 -0.10306842 -827.8182 0 757100 -827.8182 -827.8182 -0.0027154857 -0.00074437055 -0.004035929 -0.0033661575 -827.8182 0 757200 -827.8182 -827.8182 -0.00012996818 0.0011976095 0.001566937 -0.0031544511 -827.8182 0 757300 -827.8182 -827.8182 2.4700534e-08 -2.1168383e-07 -1.157319e-07 4.0151733e-07 -827.8182 0 757368 -827.8182 -827.8182 -8.3940163e-09 3.1205448e-08 -2.2339137e-08 -3.404836e-08 -827.8182 0 Loop time of 1.49041 on 1 procs for 912 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 = -827.794832168 -827.818199373 -827.818199373 Force two-norm initial, final = 5.86661 8.35515e-11 Force max component initial, final = 5.2831 3.99515e-11 Final line search alpha, max atom move = 1 3.99515e-11 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1003 | 1.1003 | 1.1003 | 0.0 | 73.82 Neigh | 0.20448 | 0.20448 | 0.20448 | 0.0 | 13.72 Comm | 0.056124 | 0.056124 | 0.056124 | 0.0 | 3.77 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.1285 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 205 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757368 -827.44347 -827.44347 1593.0302 -974.24324 1173.8935 4579.4404 -827.44347 0 757400 -827.46607 -827.46607 453.70388 700.76215 220.06426 440.28522 -827.46607 0 757500 -827.46764 -827.46764 -8.2395406 -145.70641 82.123815 38.863975 -827.46764 0 757600 -827.46773 -827.46773 -0.38131133 6.0584421 -1.0810884 -6.1212877 -827.46773 0 757700 -827.46773 -827.46773 -1.6691955 -0.79562731 -2.7491477 -1.4628116 -827.46773 0 757800 -827.46773 -827.46773 -0.39472945 -1.0563703 0.24650007 -0.37431809 -827.46773 0 757900 -827.46773 -827.46773 0.53823985 0.088410105 0.92653048 0.59977895 -827.46773 0 758000 -827.46773 -827.46773 -0.16325878 0.052770732 -0.1693649 -0.37318216 -827.46773 0 758100 -827.46773 -827.46773 -0.025445569 -0.011379777 -0.043674264 -0.021282665 -827.46773 0 758200 -827.46773 -827.46773 -0.058223475 -0.1305974 -0.012859496 -0.031213532 -827.46773 0 758222 -827.46773 -827.46773 -0.0065904115 -0.005652206 -0.0068007056 -0.0073183229 -827.46773 0 Loop time of 1.36454 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.443465824 -827.467730478 -827.467730478 Force two-norm initial, final = 5.87898 2.21381e-05 Force max component initial, final = 5.3753 8.58973e-06 Final line search alpha, max atom move = 1 8.58973e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 75.31 Neigh | 0.16498 | 0.16498 | 0.16498 | 0.0 | 12.09 Comm | 0.051123 | 0.051123 | 0.051123 | 0.0 | 3.75 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.06 Other | | 0.1197 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 165 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758222 -827.12821 -827.12821 1448.7529 -821.27475 984.96365 4182.5697 -827.12821 0 758300 -827.14783 -827.14783 -16.07629 -65.311101 -8.8708195 25.95305 -827.14783 0 758400 -827.14827 -827.14827 -11.859347 -22.391509 0.92367065 -14.110202 -827.14827 0 758500 -827.14829 -827.14829 -1.6026931 0.60282746 -2.662581 -2.7483259 -827.14829 0 758600 -827.14829 -827.14829 0.22474057 3.5653044 -0.34207534 -2.5490074 -827.14829 0 758700 -827.14829 -827.14829 0.23257295 0.12610892 0.40228934 0.1693206 -827.14829 0 758800 -827.14829 -827.14829 0.37214056 0.6834158 0.97209848 -0.5390926 -827.14829 0 758900 -827.14829 -827.14829 0.17589 0.23100433 0.32173439 -0.025068709 -827.14829 0 759000 -827.14829 -827.14829 0.088062199 0.043081283 0.17556288 0.045542436 -827.14829 0 759100 -827.14829 -827.14829 0.068476359 0.13619946 -0.039843072 0.10907268 -827.14829 0 759200 -827.14829 -827.14829 0.019462471 -0.0071314477 0.03491415 0.030604711 -827.14829 0 759300 -827.14829 -827.14829 -0.040958801 -0.034794349 -0.050152433 -0.03792962 -827.14829 0 759400 -827.14829 -827.14829 4.2553431e-05 5.8889178e-05 4.8389186e-05 2.0381931e-05 -827.14829 0 759500 -827.14829 -827.14829 9.1700216e-09 3.2688562e-08 2.7165261e-10 -5.4501503e-09 -827.14829 0 759598 -827.14829 -827.14829 2.6987232e-08 7.0909229e-09 4.6647986e-08 2.7222788e-08 -827.14829 0 Loop time of 2.11895 on 1 procs for 1376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.128212612 -827.14829263 -827.14829263 Force two-norm initial, final = 5.33157 6.45896e-11 Force max component initial, final = 4.91097 5.47844e-11 Final line search alpha, max atom move = 1 5.47844e-11 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6881 | 1.6881 | 1.6881 | 0.0 | 79.67 Neigh | 0.15363 | 0.15363 | 0.15363 | 0.0 | 7.25 Comm | 0.077361 | 0.077361 | 0.077361 | 0.0 | 3.65 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.02 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.07 Other | | 0.1982 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 153 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759598 -826.86599 -826.86599 1237.5531 -629.7246 795.51022 3546.8738 -826.86599 0 759600 -826.86696 -826.86696 63.364786 517.4866 271.18917 -598.58141 -826.86696 0 759700 -826.88019 -826.88019 10.917244 12.425198 -22.353501 42.680035 -826.88019 0 759800 -826.88029 -826.88029 -1.9323832 -1.0900804 -1.6213576 -3.0857116 -826.88029 0 759900 -826.88029 -826.88029 -1.5904118 -2.2623996 -0.71489569 -1.7939402 -826.88029 0 760000 -826.88029 -826.88029 0.0011642717 -0.00031909714 0.002047826 0.0017640863 -826.88029 0 760055 -826.88029 -826.88029 0.00025575113 0.0011455149 -0.0027323722 0.0023541107 -826.88029 0 Loop time of 0.759962 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.865989001 -826.880293446 -826.880293446 Force two-norm initial, final = 4.49433 4.60713e-06 Force max component initial, final = 4.16574 3.2098e-06 Final line search alpha, max atom move = 1 3.2098e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54324 | 0.54324 | 0.54324 | 0.0 | 71.48 Neigh | 0.12338 | 0.12338 | 0.12338 | 0.0 | 16.23 Comm | 0.029684 | 0.029684 | 0.029684 | 0.0 | 3.91 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.06 Other | | 0.06311 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 121 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 : 760055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760055 -826.66648 -826.66648 954.56344 -468.5071 595.70993 2736.4875 -826.66648 0 760100 -826.67462 -826.67462 -13.699866 5.5443197 -17.102098 -29.541819 -826.67462 0 760200 -826.67497 -826.67497 -11.159331 -2.050275 -18.95025 -12.477468 -826.67497 0 760300 -826.67497 -826.67497 -0.28647327 -0.011599074 -0.46120037 -0.38662036 -826.67497 0 760400 -826.67497 -826.67497 0.46742229 0.82991582 0.088180015 0.48417103 -826.67497 0 760500 -826.67497 -826.67497 0.069154978 0.18540983 -0.010161052 0.032216158 -826.67497 0 760600 -826.67497 -826.67497 -0.0048592523 -0.0026985858 -0.0056249058 -0.0062542654 -826.67497 0 760700 -826.67497 -826.67497 -3.3602305e-05 0.00058988096 6.1524214e-05 -0.00075221209 -826.67497 0 760800 -826.67497 -826.67497 -8.1782484e-07 -6.5306531e-07 -8.373989e-07 -9.6301031e-07 -826.67497 0 760900 -826.67497 -826.67497 -6.2204506e-08 -8.4792042e-08 -5.6927618e-08 -4.4893857e-08 -826.67497 0 760951 -826.67497 -826.67497 4.7866428e-08 1.6755777e-07 -2.7056064e-09 -2.1252883e-08 -826.67497 0 Loop time of 1.41832 on 1 procs for 896 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 = -826.666481247 -826.674973161 -826.674973161 Force two-norm initial, final = 3.45759 2.11381e-10 Force max component initial, final = 3.21475 1.96888e-10 Final line search alpha, max atom move = 1 1.96888e-10 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 77.64 Neigh | 0.13384 | 0.13384 | 0.13384 | 0.0 | 9.44 Comm | 0.052325 | 0.052325 | 0.052325 | 0.0 | 3.69 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.06 Other | | 0.1299 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 131 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 : 760951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760951 -826.53364 -826.53364 619.23518 -340.23703 387.43675 1810.5058 -826.53364 0 761000 -826.53724 -826.53724 11.327696 -10.868417 34.413785 10.437721 -826.53724 0 761100 -826.53744 -826.53744 5.5939674 -5.442538 5.4626819 16.761758 -826.53744 0 761200 -826.53744 -826.53744 0.062599819 9.588499 -9.1891499 -0.2115496 -826.53744 0 761300 -826.53744 -826.53744 -0.059522157 -0.33362786 0.010088491 0.1449729 -826.53744 0 761400 -826.53744 -826.53744 -0.07269688 -0.4992098 -0.052080057 0.33319922 -826.53744 0 761500 -826.53744 -826.53744 -0.0034931974 -0.0032287721 -0.0056579068 -0.0015929134 -826.53744 0 761600 -826.53744 -826.53744 -6.9248279e-05 -0.00011089543 -3.0671437e-05 -6.6177972e-05 -826.53744 0 761700 -826.53744 -826.53744 8.8631e-08 2.3402929e-08 1.3231792e-07 1.1017215e-07 -826.53744 0 761772 -826.53744 -826.53744 1.5786243e-09 2.2904674e-08 -7.9329345e-09 -1.0235867e-08 -826.53744 0 Loop time of 1.24312 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 = -826.533640382 -826.537443707 -826.537443707 Force two-norm initial, final = 2.29291 3.91319e-11 Force max component initial, final = 2.12735 2.69172e-11 Final line search alpha, max atom move = 1 2.69172e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98551 | 0.98551 | 0.98551 | 0.0 | 79.28 Neigh | 0.097023 | 0.097023 | 0.097023 | 0.0 | 7.80 Comm | 0.04522 | 0.04522 | 0.04522 | 0.0 | 3.64 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.07 Other | | 0.1144 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 97 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 : 761772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761772 -826.46916 -826.46916 311.10106 -143.75465 183.75184 893.30599 -826.46916 0 761800 -826.47001 -826.47001 15.203745 43.456015 -20.863419 23.018638 -826.47001 0 761900 -826.47009 -826.47009 -7.934606 -1.779047 -7.0173128 -15.007458 -826.47009 0 762000 -826.47009 -826.47009 0.084968518 0.84554276 -0.68395728 0.093320074 -826.47009 0 762100 -826.47009 -826.47009 -0.012641299 0.014768048 -0.23509717 0.18240522 -826.47009 0 762200 -826.47009 -826.47009 -0.020112063 -0.019295614 0.0010464664 -0.042087042 -826.47009 0 762300 -826.47009 -826.47009 -0.0018774643 -0.0006656657 -0.0027638453 -0.0022028819 -826.47009 0 762400 -826.47009 -826.47009 -1.3031139e-05 -9.4934294e-06 -3.7922371e-06 -2.5807752e-05 -826.47009 0 762500 -826.47009 -826.47009 5.1928534e-07 4.9061454e-07 6.2967784e-07 4.3756364e-07 -826.47009 0 762515 -826.47009 -826.47009 2.6769206e-07 3.9265829e-07 1.8435137e-07 2.2606653e-07 -826.47009 0 Loop time of 1.12225 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.469159783 -826.470093097 -826.470093097 Force two-norm initial, final = 1.12458 6.01016e-10 Force max component initial, final = 1.04977 4.61468e-10 Final line search alpha, max atom move = 1 4.61468e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89161 | 0.89161 | 0.89161 | 0.0 | 79.45 Neigh | 0.084638 | 0.084638 | 0.084638 | 0.0 | 7.54 Comm | 0.040962 | 0.040962 | 0.040962 | 0.0 | 3.65 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.06 Other | | 0.1041 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 83 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 : 762515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762515 -826.47313 -826.47313 -10.998266 5.3469707 -5.8690196 -32.472748 -826.47313 0 762600 -826.47313 -826.47313 -0.30379569 -0.71563146 0.13313005 -0.32888565 -826.47313 0 762700 -826.47313 -826.47313 0.083752814 -0.16786304 0.2392834 0.17983809 -826.47313 0 762800 -826.47313 -826.47313 -0.038832289 -0.15674317 -0.00048955258 0.040735853 -826.47313 0 762900 -826.47313 -826.47313 -0.0013350419 -0.0058181723 -0.0095686675 0.011381714 -826.47313 0 763000 -826.47313 -826.47313 -6.9616106e-05 -0.00022904694 0.00015093178 -0.00013073316 -826.47313 0 763100 -826.47313 -826.47313 1.0224251e-06 1.2400691e-06 9.8203359e-07 8.4517264e-07 -826.47313 0 763172 -826.47313 -826.47313 -1.9535007e-08 -2.2336017e-08 8.4671039e-09 -4.4736109e-08 -826.47313 0 Loop time of 0.912952 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.473133674 -826.473134771 -826.473134771 Force two-norm initial, final = 0.0404558 8.71977e-11 Force max component initial, final = 0.038163 5.25752e-11 Final line search alpha, max atom move = 1 5.25752e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77965 | 0.77965 | 0.77965 | 0.0 | 85.40 Neigh | 0.0086274 | 0.0086274 | 0.0086274 | 0.0 | 0.95 Comm | 0.03216 | 0.03216 | 0.03216 | 0.0 | 3.52 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.07 Other | | 0.09172 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 763172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763172 -826.54576 -826.54576 -331.18084 154.55024 -195.59434 -952.49842 -826.54576 0 763200 -826.54674 -826.54674 13.483516 26.959507 8.9155279 4.5755136 -826.54674 0 763300 -826.54682 -826.54682 4.8899537 2.6775315 1.8147228 10.177607 -826.54682 0 763400 -826.54682 -826.54682 -1.7153888 -2.9726289 -3.7837012 1.6101638 -826.54682 0 763500 -826.54682 -826.54682 0.17088377 0.18986313 0.90812141 -0.58533323 -826.54682 0 763600 -826.54682 -826.54682 -0.0056582119 -0.12774811 0.14664523 -0.035871756 -826.54682 0 763700 -826.54682 -826.54682 -0.00040216139 0.0021238867 -0.0054849513 0.0021545804 -826.54682 0 763800 -826.54682 -826.54682 -5.2563538e-05 -8.2711332e-06 0.00045915426 -0.00060857374 -826.54682 0 763900 -826.54682 -826.54682 -9.5943592e-08 -1.0154536e-06 1.4408157e-06 -7.1319292e-07 -826.54682 0 764000 -826.54682 -826.54682 -8.468073e-09 1.3906516e-08 -3.6507358e-08 -2.8033764e-09 -826.54682 0 764005 -826.54682 -826.54682 3.5745649e-08 1.9916505e-08 1.5232852e-08 7.208759e-08 -826.54682 0 Loop time of 1.27832 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 = -826.54576423 -826.546822754 -826.546822754 Force two-norm initial, final = 1.19719 1.12036e-10 Force max component initial, final = 1.1194 8.47197e-11 Final line search alpha, max atom move = 1 8.47197e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99557 | 0.99557 | 0.99557 | 0.0 | 77.88 Neigh | 0.1173 | 0.1173 | 0.1173 | 0.0 | 9.18 Comm | 0.047326 | 0.047326 | 0.047326 | 0.0 | 3.70 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.06 Other | | 0.1171 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764005 -826.68671 -826.68671 -581.64573 341.67533 -333.361 -1753.2515 -826.68671 0 764100 -826.69057 -826.69057 -6.6536599 -3.2427867 0.8019789 -17.520172 -826.69057 0 764200 -826.69058 -826.69058 -5.7373462 -4.3683762 -9.5024472 -3.3412152 -826.69058 0 764300 -826.69058 -826.69058 0.18225533 2.2948973 -1.0142327 -0.73389857 -826.69058 0 764400 -826.69058 -826.69058 0.041635665 -0.060448363 0.14430681 0.041048551 -826.69058 0 764500 -826.69058 -826.69058 -0.020420272 0.037341231 -0.1102383 0.011636252 -826.69058 0 764600 -826.69058 -826.69058 -0.04923804 -0.056649624 -0.0342539 -0.056810596 -826.69058 0 764700 -826.69058 -826.69058 0.012737422 0.0050258764 0.0049908317 0.028195557 -826.69058 0 Loop time of 1.1181 on 1 procs for 695 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 = -826.686712116 -826.690580642 -826.690580642 Force two-norm initial, final = 2.21517 4.03093e-05 Force max component initial, final = 2.06032 3.31343e-05 Final line search alpha, max atom move = 1 3.31343e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84197 | 0.84197 | 0.84197 | 0.0 | 75.30 Neigh | 0.13237 | 0.13237 | 0.13237 | 0.0 | 11.84 Comm | 0.042203 | 0.042203 | 0.042203 | 0.0 | 3.77 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.06 Other | | 0.1008 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 130 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764700 -826.89368 -826.89368 -890.82899 452.27304 -547.18703 -2577.573 -826.89368 0 764800 -826.90199 -826.90199 -3.0961642 17.629719 20.515708 -47.433919 -826.90199 0 764900 -826.90204 -826.90204 15.101423 -0.22741258 35.197448 10.334232 -826.90204 0 765000 -826.90204 -826.90204 -3.8264419 -2.459533 -3.9809245 -5.0388684 -826.90204 0 765100 -826.90204 -826.90204 0.021768624 0.017872048 0.027338942 0.020094881 -826.90204 0 765161 -826.90204 -826.90204 -0.00027505739 0.0035070133 0.0031577436 -0.0074899291 -826.90204 0 Loop time of 0.854435 on 1 procs for 461 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 = -826.893683749 -826.902043295 -826.902043295 Force two-norm initial, final = 3.25622 1.5054e-05 Force max component initial, final = 3.02863 8.80077e-06 Final line search alpha, max atom move = 1 8.80077e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55798 | 0.55798 | 0.55798 | 0.0 | 65.30 Neigh | 0.19429 | 0.19429 | 0.19429 | 0.0 | 22.74 Comm | 0.0343 | 0.0343 | 0.0343 | 0.0 | 4.01 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.06733 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 192 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765161 -827.16143 -827.16143 -1148.9902 595.38004 -748.86274 -3293.4879 -827.16143 0 765200 -827.17427 -827.17427 52.122435 206.44811 -29.747909 -20.332895 -827.17427 0 765300 -827.17524 -827.17524 -0.32290271 -11.485159 1.4149189 9.1015323 -827.17524 0 765400 -827.17525 -827.17525 1.6201582 3.1883565 -1.788952 3.4610701 -827.17525 0 765500 -827.17525 -827.17525 -0.31371959 2.1344056 -1.363526 -1.7120384 -827.17525 0 765600 -827.17525 -827.17525 1.954655 1.414528 1.7592483 2.6901889 -827.17525 0 765700 -827.17525 -827.17525 -0.0084622285 -0.062854884 -0.13981274 0.17728094 -827.17525 0 765800 -827.17525 -827.17525 -0.1429785 -0.1002094 -0.14670116 -0.18202494 -827.17525 0 765900 -827.17525 -827.17525 0.0016376068 0.073043634 -0.053119412 -0.015011401 -827.17525 0 766000 -827.17525 -827.17525 -1.5791802e-05 0.00011352194 -2.3805767e-05 -0.00013709158 -827.17525 0 766042 -827.17525 -827.17525 -6.8877976e-06 -7.5938864e-05 7.4843786e-05 -1.9568315e-05 -827.17525 0 Loop time of 1.37597 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.161432647 -827.175251283 -827.175251283 Force two-norm initial, final = 4.17498 1.28019e-07 Force max component initial, final = 3.86906 8.91819e-08 Final line search alpha, max atom move = 1 8.91819e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 76.94 Neigh | 0.14061 | 0.14061 | 0.14061 | 0.0 | 10.22 Comm | 0.051338 | 0.051338 | 0.051338 | 0.0 | 3.73 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.06 Other | | 0.1244 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766042 -827.47994 -827.47994 -1330.136 709.36685 -901.56525 -3798.2096 -827.47994 0 766100 -827.49834 -827.49834 5.7481556 -76.379082 32.276205 61.347344 -827.49834 0 766200 -827.49898 -827.49898 -11.993022 -19.675235 14.039055 -30.342885 -827.49898 0 766300 -827.499 -827.499 -1.9697381 -3.1256585 -2.9052598 0.12170414 -827.499 0 766400 -827.49901 -827.49901 -0.50847188 0.17646767 -1.113825 -0.58805827 -827.49901 0 766500 -827.49901 -827.49901 0.12173493 0.19676913 0.015089518 0.15334615 -827.49901 0 766593 -827.49901 -827.49901 -0.061984497 0.0062481406 -0.066627272 -0.12557436 -827.49901 0 Loop time of 0.966763 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 = -827.479938078 -827.499008321 -827.499008321 Force two-norm initial, final = 4.83297 0.00027469 Force max component initial, final = 4.46087 0.000147489 Final line search alpha, max atom move = 1 0.000147489 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67335 | 0.67335 | 0.67335 | 0.0 | 69.65 Neigh | 0.1726 | 0.1726 | 0.1726 | 0.0 | 17.85 Comm | 0.038353 | 0.038353 | 0.038353 | 0.0 | 3.97 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.06 Other | | 0.08182 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 176 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766593 -827.82976 -827.82976 -1416.0077 870.75669 -1042.7739 -4076.0058 -827.82976 0 766600 -827.84492 -827.84492 9.9431618 -173.80886 -49.373941 253.01229 -827.84492 0 766700 -827.85175 -827.85175 -66.364795 16.491755 -0.94949942 -214.63664 -827.85175 0 766800 -827.85209 -827.85209 1.0835402 -2.2091724 -3.1455788 8.6053718 -827.85209 0 766900 -827.85209 -827.85209 -3.2761849 -1.6326147 -1.067837 -7.1281031 -827.85209 0 767000 -827.85209 -827.85209 2.5354563 0.15596704 3.423792 4.02661 -827.85209 0 767100 -827.85209 -827.85209 -0.19199495 -0.27085309 -0.11335791 -0.19177386 -827.85209 0 767200 -827.85209 -827.85209 0.00022907746 -0.0013476109 0.0050722273 -0.003037384 -827.85209 0 767221 -827.85209 -827.85209 0.0061315133 0.0087780246 0.0045786116 0.0050379038 -827.85209 0 Loop time of 1.09239 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 = -827.829764885 -827.852092917 -827.852092917 Force two-norm initial, final = 5.23092 1.6333e-05 Force max component initial, final = 4.78575 1.0302e-05 Final line search alpha, max atom move = 1 1.0302e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75859 | 0.75859 | 0.75859 | 0.0 | 69.44 Neigh | 0.19895 | 0.19895 | 0.19895 | 0.0 | 18.21 Comm | 0.043014 | 0.043014 | 0.043014 | 0.0 | 3.94 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.06 Other | | 0.09104 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 206 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767221 -828.17538 -828.17538 -1339.0337 1027.4506 -1161.5918 -3882.9599 -828.17538 0 767300 -828.19616 -828.19616 10.746759 -74.869687 114.03218 -6.9222167 -828.19616 0 767400 -828.19638 -828.19638 -40.834354 -99.077419 -30.752897 7.3272531 -828.19638 0 767500 -828.1964 -828.1964 -4.723227 -10.863555 9.6649212 -12.971047 -828.1964 0 767600 -828.1964 -828.1964 -0.062649369 -0.011867676 0.03140656 -0.20748699 -828.1964 0 767700 -828.1964 -828.1964 -0.11401003 -0.31037411 0.00074044229 -0.032396417 -828.1964 0 767800 -828.1964 -828.1964 -0.034803003 0.14659086 -0.048697157 -0.20230271 -828.1964 0 767900 -828.1964 -828.1964 -0.032955997 -0.033660064 -0.051089311 -0.014118616 -828.1964 0 768000 -828.1964 -828.1964 -0.0060302192 -0.0076096292 -0.0036379991 -0.0068430294 -828.1964 0 768100 -828.1964 -828.1964 -1.410967e-05 -7.2116193e-05 -0.0003807174 0.00041050458 -828.1964 0 768200 -828.1964 -828.1964 7.0680334e-05 6.5365154e-05 8.168513e-05 6.4990717e-05 -828.1964 0 768300 -828.1964 -828.1964 -1.0612454e-06 -9.1791028e-07 -1.3020833e-06 -9.6374263e-07 -828.1964 0 768357 -828.1964 -828.1964 2.856475e-09 1.1254023e-08 5.0664323e-10 -3.1912407e-09 -828.1964 0 Loop time of 1.77265 on 1 procs for 1136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.17537897 -828.196401784 -828.196401784 Force two-norm initial, final = 5.08952 2.56157e-11 Force max component initial, final = 4.55769 1.32036e-11 Final line search alpha, max atom move = 1 1.32036e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3615 | 1.3615 | 1.3615 | 0.0 | 76.81 Neigh | 0.1807 | 0.1807 | 0.1807 | 0.0 | 10.19 Comm | 0.066821 | 0.066821 | 0.066821 | 0.0 | 3.77 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.06 Other | | 0.1623 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 182 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 : 768357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768357 -828.46095 -828.46095 -1096.9066 1120.1861 -1240.6951 -3170.2109 -828.46095 0 768400 -828.47422 -828.47422 16.687812 62.466966 -18.68716 6.2836301 -828.47422 0 768500 -828.47482 -828.47482 55.741381 -43.408595 63.130156 147.50258 -828.47482 0 768600 -828.47497 -828.47497 21.993907 31.383533 22.158385 12.439804 -828.47497 0 768700 -828.47498 -828.47498 -1.5998644 -1.4493172 -1.5306946 -1.8195815 -828.47498 0 768800 -828.47498 -828.47498 -0.17099987 -0.38121331 -0.0081211556 -0.12366514 -828.47498 0 768900 -828.47498 -828.47498 -0.033826265 -0.062541282 -0.047817259 0.0088797458 -828.47498 0 769000 -828.47498 -828.47498 -0.012923654 -0.0051403923 -0.010663854 -0.022966716 -828.47498 0 769100 -828.47498 -828.47498 0.0002149733 0.015272762 -0.001381705 -0.013246137 -828.47498 0 769200 -828.47498 -828.47498 -1.009416e-05 0.0002814834 -0.00017235534 -0.00013941053 -828.47498 0 769266 -828.47498 -828.47498 -2.3175718e-07 6.915651e-06 -2.8701416e-06 -4.7407809e-06 -828.47498 0 Loop time of 1.41704 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.460953665 -828.474977175 -828.474977175 Force two-norm initial, final = 4.34786 1.30666e-08 Force max component initial, final = 3.72003 8.11163e-09 Final line search alpha, max atom move = 1 8.11163e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0813 | 1.0813 | 1.0813 | 0.0 | 76.31 Neigh | 0.15122 | 0.15122 | 0.15122 | 0.0 | 10.67 Comm | 0.053654 | 0.053654 | 0.053654 | 0.0 | 3.79 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.1297 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769266 -828.61142 -828.61142 -554.28203 1210.9379 -1211.7253 -1662.0588 -828.61142 0 769300 -828.61516 -828.61516 -31.442089 -85.966014 5.9447051 -14.304958 -828.61516 0 769400 -828.61537 -828.61537 -5.7756591 26.229602 -17.997119 -25.559461 -828.61537 0 769500 -828.61538 -828.61538 -1.2706558 -1.2323323 2.362604 -4.9422392 -828.61538 0 769600 -828.61538 -828.61538 2.524644 2.6263859 3.4750611 1.4724849 -828.61538 0 769700 -828.61538 -828.61538 -0.38734216 -0.56071007 -0.19352076 -0.40779566 -828.61538 0 769800 -828.61538 -828.61538 -0.40322646 -0.43734534 -0.29953412 -0.47279992 -828.61538 0 769900 -828.61538 -828.61538 -0.0032611819 0.083168143 -0.017164553 -0.075787136 -828.61538 0 769996 -828.61538 -828.61538 0.062157433 0.029632135 0.086610504 0.07022966 -828.61538 0 Loop time of 1.19726 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.611421636 -828.61538273 -828.61538273 Force two-norm initial, final = 2.85934 0.000138423 Force max component initial, final = 1.94989 0.000101615 Final line search alpha, max atom move = 1 0.000101615 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89402 | 0.89402 | 0.89402 | 0.0 | 74.67 Neigh | 0.14921 | 0.14921 | 0.14921 | 0.0 | 12.46 Comm | 0.045583 | 0.045583 | 0.045583 | 0.0 | 3.81 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.06 Other | | 0.1076 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 148 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 : 769996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769996 -828.55386 -828.55386 275.00459 1215.6874 -1061.9783 671.3046 -828.55386 0 770000 -828.55432 -828.55432 572.47896 -108.10785 672.57575 1152.969 -828.55432 0 770100 -828.55462 -828.55462 -13.839571 -23.246256 -21.495567 3.2231108 -828.55462 0 770200 -828.55462 -828.55462 -0.22248677 -0.10437261 -0.35340463 -0.20968306 -828.55462 0 770300 -828.55462 -828.55462 -0.077405649 -0.016643561 -0.049060514 -0.16651287 -828.55462 0 770400 -828.55462 -828.55462 -0.0068487002 -0.010328505 -0.017316632 0.0070990364 -828.55462 0 770500 -828.55462 -828.55462 -0.0061274039 -0.006148722 -0.0062859382 -0.0059475515 -828.55462 0 770600 -828.55462 -828.55462 -0.00040970224 -0.00040727119 -0.00043850604 -0.00038332948 -828.55462 0 770700 -828.55462 -828.55462 1.1248427e-08 -9.7448599e-06 7.730801e-06 2.0478041e-06 -828.55462 0 770800 -828.55462 -828.55462 6.1217178e-08 5.8849549e-08 7.1089744e-08 5.3712241e-08 -828.55462 0 770900 -828.55462 -828.55462 -8.3464093e-09 -3.8768692e-08 1.4616232e-08 -8.8676818e-10 -828.55462 0 770974 -828.55462 -828.55462 6.4871586e-09 -2.8018678e-09 1.3254053e-08 9.0092905e-09 -828.55462 0 Loop time of 1.41382 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.553859198 -828.554620793 -828.554620793 Force two-norm initial, final = 2.06407 2.2172e-11 Force max component initial, final = 1.42606 1.55507e-11 Final line search alpha, max atom move = 1 1.55507e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1514 | 1.1514 | 1.1514 | 0.0 | 81.44 Neigh | 0.074826 | 0.074826 | 0.074826 | 0.0 | 5.29 Comm | 0.051049 | 0.051049 | 0.051049 | 0.0 | 3.61 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.06 Other | | 0.1354 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770974 -828.25913 -828.25913 1247.4747 1098.5974 -806.00435 3449.8309 -828.25913 0 771000 -828.27231 -828.27231 67.187229 89.154519 92.002635 20.404534 -828.27231 0 771100 -828.27358 -828.27358 -9.059747 2.8456411 -8.4328282 -21.592054 -828.27358 0 771200 -828.27362 -828.27362 -0.70363083 -2.8608543 -5.1101306 5.8600924 -828.27362 0 771300 -828.27362 -828.27362 0.051291503 0.10626397 0.034440743 0.013169794 -828.27362 0 771400 -828.27362 -828.27362 -0.091506773 -0.10477994 -0.22743297 0.057692591 -828.27362 0 771500 -828.27362 -828.27362 -0.012906291 -0.0083776209 -0.015381332 -0.014959921 -828.27362 0 771600 -828.27362 -828.27362 -1.1912812e-05 -4.9723619e-05 -8.7684991e-05 0.00010167017 -828.27362 0 771700 -828.27362 -828.27362 2.4251051e-06 -7.4259332e-07 -2.7335083e-06 1.0751417e-05 -828.27362 0 771786 -828.27362 -828.27362 3.670764e-08 5.785458e-08 5.7146983e-08 -4.8786427e-09 -828.27362 0 Loop time of 1.26834 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.259125611 -828.273618516 -828.273618516 Force two-norm initial, final = 4.51436 1.41374e-10 Force max component initial, final = 4.04702 6.78816e-11 Final line search alpha, max atom move = 1 6.78816e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95586 | 0.95586 | 0.95586 | 0.0 | 75.36 Neigh | 0.15057 | 0.15057 | 0.15057 | 0.0 | 11.87 Comm | 0.047856 | 0.047856 | 0.047856 | 0.0 | 3.77 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.06 Other | | 0.1131 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 157 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771786 -827.77024 -827.77024 2139.4389 885.35924 -499.84986 6032.8073 -827.77024 0 771800 -827.80379 -827.80379 134.47531 331.72727 890.79206 -819.09339 -827.80379 0 771900 -827.81156 -827.81156 7.1924514 15.946669 15.269424 -9.6387385 -827.81156 0 772000 -827.81163 -827.81163 3.1182293 3.3215479 5.5141141 0.51902608 -827.81163 0 772100 -827.81164 -827.81164 1.259708 6.3385016 -2.638053 0.078675312 -827.81164 0 772200 -827.81164 -827.81164 -0.020317476 -0.02308314 -0.070364327 0.032495039 -827.81164 0 772238 -827.81164 -827.81164 0.10847016 0.3331051 0.16706756 -0.17476217 -827.81164 0 Loop time of 0.823811 on 1 procs for 452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.770241148 -827.811636428 -827.811636428 Force two-norm initial, final = 7.47424 0.000487255 Force max component initial, final = 7.07872 0.000391023 Final line search alpha, max atom move = 1 0.000391023 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54098 | 0.54098 | 0.54098 | 0.0 | 65.67 Neigh | 0.18406 | 0.18406 | 0.18406 | 0.0 | 22.34 Comm | 0.033255 | 0.033255 | 0.033255 | 0.0 | 4.04 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.05 Other | | 0.06495 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772238 -827.17682 -827.17682 2693.2604 526.86518 -265.42043 7818.3365 -827.17682 0 772300 -827.24047 -827.24047 -147.81239 201.63534 -506.72192 -138.35057 -827.24047 0 772400 -827.24243 -827.24243 -19.01398 -23.245147 -31.453174 -2.3436194 -827.24243 0 772500 -827.24259 -827.24259 -1.3471689 6.4689545 -8.2312354 -2.2792257 -827.24259 0 772600 -827.24259 -827.24259 0.16289439 0.165987 -0.06836575 0.39106192 -827.24259 0 772700 -827.24259 -827.24259 0.2263384 0.46736593 0.18641815 0.025231104 -827.24259 0 772800 -827.24259 -827.24259 -0.01109684 0.082977799 -0.016269893 -0.099998426 -827.24259 0 772900 -827.24259 -827.24259 0.012418827 0.13666015 -0.044027331 -0.055376339 -827.24259 0 772947 -827.24259 -827.24259 0.0009008041 -0.025434115 0.026381671 0.0017548563 -827.24259 0 Loop time of 1.21872 on 1 procs for 709 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.176821681 -827.242593175 -827.242593175 Force two-norm initial, final = 9.5802 4.44634e-05 Force max component initial, final = 9.17734 3.09824e-05 Final line search alpha, max atom move = 1 3.09824e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85578 | 0.85578 | 0.85578 | 0.0 | 70.22 Neigh | 0.21172 | 0.21172 | 0.21172 | 0.0 | 17.37 Comm | 0.047764 | 0.047764 | 0.047764 | 0.0 | 3.92 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.05 Other | | 0.1026 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 219 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772947 -826.56167 -826.56167 2896.8007 184.1618 -64.025561 8570.266 -826.56167 0 773000 -826.63608 -826.63608 45.954958 -607.71032 -462.05892 1207.6341 -826.63608 0 773100 -826.63825 -826.63825 -11.709878 -16.66539 -19.563825 1.0995791 -826.63825 0 773200 -826.63859 -826.63859 0.72445922 4.8853529 -3.6772467 0.96527141 -826.63859 0 773300 -826.6386 -826.6386 0.67608933 3.178315 0.25128821 -1.4013352 -826.6386 0 773400 -826.6386 -826.6386 -0.30036889 -0.12542379 -0.36776932 -0.40791356 -826.6386 0 773500 -826.6386 -826.6386 0.066271062 0.11682406 0.086573786 -0.0045846642 -826.6386 0 773600 -826.6386 -826.6386 0.039157612 0.01725533 0.08701531 0.013202195 -826.6386 0 773700 -826.6386 -826.6386 0.0015031238 0.011326688 -0.0016214058 -0.0051959109 -826.6386 0 773800 -826.6386 -826.6386 0.00072750812 -0.00036019915 -0.0019367222 0.0044794457 -826.6386 0 773900 -826.6386 -826.6386 0.00018703296 -0.00020535476 0.0008086833 -4.2229652e-05 -826.6386 0 774000 -826.6386 -826.6386 0.0001224045 0.0001727489 1.0475368e-05 0.00018398924 -826.6386 0 774100 -826.6386 -826.6386 1.4488581e-08 7.0316541e-08 2.1482892e-08 -4.8333689e-08 -826.6386 0 774143 -826.6386 -826.6386 -3.0371138e-08 7.5630928e-09 1.1642215e-08 -1.1031872e-07 -826.6386 0 Loop time of 1.87091 on 1 procs for 1196 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 = -826.561670715 -826.638600885 -826.638600885 Force two-norm initial, final = 10.4747 1.40072e-10 Force max component initial, final = 10.0649 1.29548e-10 Final line search alpha, max atom move = 1 1.29548e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 76.31 Neigh | 0.20202 | 0.20202 | 0.20202 | 0.0 | 10.80 Comm | 0.070302 | 0.070302 | 0.070302 | 0.0 | 3.76 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.06 Other | | 0.1695 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 204 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774143 -825.97693 -825.97693 2848.6469 -74.4803 48.208209 8572.2128 -825.97693 0 774200 -826.04904 -826.04904 -52.007758 195.99048 -14.013365 -338.00038 -826.04904 0 774300 -826.05227 -826.05227 67.372684 66.930584 -10.700291 145.88776 -826.05227 0 774400 -826.0523 -826.0523 -0.27638253 2.9750247 -2.7875941 -1.0165782 -826.0523 0 774500 -826.0523 -826.0523 -4.5752034 5.0598368 -7.1360811 -11.649366 -826.0523 0 774600 -826.05231 -826.05231 0.55432353 -0.11368214 1.006005 0.77064772 -826.05231 0 774700 -826.05231 -826.05231 0.33223072 -0.77559986 1.0635502 0.70874187 -826.05231 0 774800 -826.05231 -826.05231 -0.076933578 -0.86787496 0.82235179 -0.18527756 -826.05231 0 774900 -826.05231 -826.05231 0.13364144 -0.18493321 0.58996759 -0.0041100617 -826.05231 0 775000 -826.05231 -826.05231 -0.0019871144 -0.0017840365 -0.0023415558 -0.0018357508 -826.05231 0 775100 -826.05231 -826.05231 -1.7771783e-05 -5.6090103e-05 -7.3169458e-06 1.0091701e-05 -826.05231 0 775200 -826.05231 -826.05231 7.0771055e-08 9.2534034e-08 4.0373636e-08 7.9405494e-08 -826.05231 0 775212 -826.05231 -826.05231 -3.422079e-08 7.4851163e-07 -5.3527815e-07 -3.1589585e-07 -826.05231 0 Loop time of 1.71397 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.97693268 -826.052305162 -826.052305162 Force two-norm initial, final = 10.4693 1.14697e-09 Force max component initial, final = 10.0727 8.80126e-10 Final line search alpha, max atom move = 1 8.80126e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2866 | 1.2866 | 1.2866 | 0.0 | 75.07 Neigh | 0.20477 | 0.20477 | 0.20477 | 0.0 | 11.95 Comm | 0.06585 | 0.06585 | 0.06585 | 0.0 | 3.84 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.06 Other | | 0.1555 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 205 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775212 -825.44738 -825.44738 2641.6538 -246.0436 104.75249 8066.2526 -825.44738 0 775300 -825.51267 -825.51267 -282.04103 -344.54096 -70.150923 -431.43122 -825.51267 0 775400 -825.51351 -825.51351 -82.922191 -37.755775 -62.392486 -148.61831 -825.51351 0 775500 -825.51353 -825.51353 -7.1174393 6.1270657 -13.219975 -14.259409 -825.51353 0 775600 -825.51353 -825.51353 1.1603051 0.270914 0.42294604 2.7870553 -825.51353 0 775700 -825.51353 -825.51353 0.66117251 0.51834441 0.59571702 0.86945609 -825.51353 0 775800 -825.51353 -825.51353 -0.0083427686 -0.004624591 0.026111265 -0.04651498 -825.51353 0 775900 -825.51353 -825.51353 -0.0013704369 -0.023930234 0.019669084 0.00014983931 -825.51353 0 776000 -825.51353 -825.51353 0.0032615498 0.0029842476 0.0021275948 0.0046728069 -825.51353 0 776100 -825.51353 -825.51353 2.1619845e-05 2.2375943e-05 2.5479802e-05 1.7003792e-05 -825.51353 0 776192 -825.51353 -825.51353 -4.6577869e-09 1.7334876e-08 -1.2956746e-08 -1.835149e-08 -825.51353 0 Loop time of 1.53669 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.447377832 -825.513530625 -825.513530625 Force two-norm initial, final = 9.84951 5.76716e-11 Force max component initial, final = 9.48349 2.15751e-11 Final line search alpha, max atom move = 1 2.15751e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 75.39 Neigh | 0.181 | 0.181 | 0.181 | 0.0 | 11.78 Comm | 0.058299 | 0.058299 | 0.058299 | 0.0 | 3.79 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00091481 | 0.00091481 | 0.00091481 | 0.0 | 0.06 Other | | 0.1377 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776192 -825.38481 -825.38481 571.12255 135.80548 -188.20163 1765.7638 -825.38481 0 776200 -825.38709 -825.38709 -180.56358 -514.52804 -141.70787 114.54518 -825.38709 0 776300 -825.38826 -825.38826 -13.163641 -16.84161 -17.473576 -5.1757374 -825.38826 0 776400 -825.3883 -825.3883 -1.382572 -2.8245901 0.22740518 -1.550531 -825.3883 0 776500 -825.3883 -825.3883 -1.4416894 0.3997598 -2.2723803 -2.4524476 -825.3883 0 776600 -825.3883 -825.3883 -0.39630396 -0.014738111 -0.73947387 -0.43469991 -825.3883 0 776700 -825.3883 -825.3883 0.11473215 0.00038330488 0.20894164 0.13487149 -825.3883 0 776800 -825.3883 -825.3883 0.0035960267 -0.015349521 -0.0019037109 0.028041312 -825.3883 0 776900 -825.3883 -825.3883 -0.0014501707 -0.0033145706 0.0013201083 -0.0023560498 -825.3883 0 777000 -825.3883 -825.3883 0.00059539669 0.00073739388 0.00086695986 0.00018183632 -825.3883 0 777100 -825.3883 -825.3883 -2.66954e-06 -3.706158e-05 0.00018570457 -0.00015665161 -825.3883 0 777200 -825.3883 -825.3883 -0.00011427338 -9.8661596e-05 -0.00010158713 -0.00014257142 -825.3883 0 777300 -825.3883 -825.3883 -2.2683579e-06 -3.3700868e-06 -1.4243316e-06 -2.0106553e-06 -825.3883 0 777318 -825.3883 -825.3883 -6.5089585e-07 -6.769499e-07 -6.1158599e-07 -6.6415166e-07 -825.3883 0 Loop time of 1.6983 on 1 procs for 1126 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 = -825.384810738 -825.388304287 -825.388304287 Force two-norm initial, final = 2.17144 1.3512e-09 Force max component initial, final = 2.07714 7.96422e-10 Final line search alpha, max atom move = 1 7.96422e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3474 | 1.3474 | 1.3474 | 0.0 | 79.34 Neigh | 0.13131 | 0.13131 | 0.13131 | 0.0 | 7.73 Comm | 0.061611 | 0.061611 | 0.061611 | 0.0 | 3.63 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.06 Other | | 0.1566 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777318 -824.85861 -824.85861 2392.3901 -274.83556 88.159312 7363.8465 -824.85861 0 777400 -824.91191 -824.91191 164.39494 206.45419 222.78595 63.944687 -824.91191 0 777500 -824.91267 -824.91267 -7.0452366 -1.2097072 1.4769025 -21.402905 -824.91267 0 777600 -824.91269 -824.91269 -1.0912223 0.2050189 -1.3643989 -2.1142868 -824.91269 0 777700 -824.91269 -824.91269 -1.4675439 0.66910335 -2.4428868 -2.6288481 -824.91269 0 777800 -824.91269 -824.91269 -0.34158083 -0.91015691 0.49668061 -0.6112662 -824.91269 0 777900 -824.91269 -824.91269 0.40423287 0.37690433 0.57526288 0.26053141 -824.91269 0 778000 -824.91269 -824.91269 0.070014976 -0.025992628 -0.034680037 0.27071759 -824.91269 0 778013 -824.91269 -824.91269 -0.056592591 0.1278427 -0.1182186 -0.17940188 -824.91269 0 Loop time of 1.17513 on 1 procs for 695 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 = -824.858605952 -824.912694916 -824.912694916 Force two-norm initial, final = 8.98411 0.00040192 Force max component initial, final = 8.66352 0.000211062 Final line search alpha, max atom move = 1 0.000211062 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82658 | 0.82658 | 0.82658 | 0.0 | 70.34 Neigh | 0.20642 | 0.20642 | 0.20642 | 0.0 | 17.57 Comm | 0.045164 | 0.045164 | 0.045164 | 0.0 | 3.84 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.06 Other | | 0.09617 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 204 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778013 -824.46716 -824.46716 1993.443 -397.74796 87.207183 6290.8697 -824.46716 0 778100 -824.50689 -824.50689 -126.50481 -202.36784 -49.140231 -128.00634 -824.50689 0 778200 -824.50735 -824.50735 22.144504 27.556096 23.717208 15.16021 -824.50735 0 778300 -824.50737 -824.50737 4.1920907 11.446929 -7.1060546 8.2353977 -824.50737 0 778400 -824.50737 -824.50737 -0.13715387 0.48372364 -1.0135074 0.11832217 -824.50737 0 778500 -824.50737 -824.50737 0.21662545 0.043681045 -0.053890947 0.66008625 -824.50737 0 778600 -824.50737 -824.50737 0.13862488 0.15433315 0.095803667 0.16573784 -824.50737 0 778700 -824.50737 -824.50737 -0.054761425 -0.064058033 -0.026717963 -0.07350828 -824.50737 0 778800 -824.50737 -824.50737 0.0068335019 0.0011015524 0.0071874147 0.012211539 -824.50737 0 778900 -824.50737 -824.50737 -0.00023623756 0.0011061288 0.00049271693 -0.0023075584 -824.50737 0 779000 -824.50737 -824.50737 -0.0001475904 -0.00031202983 -0.00036640899 0.00023566763 -824.50737 0 779006 -824.50737 -824.50737 -0.00025010546 -1.023428e-06 -0.00046643853 -0.00028285443 -824.50737 0 Loop time of 1.58252 on 1 procs for 993 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 = -824.467156482 -824.507373029 -824.507373029 Force two-norm initial, final = 7.68592 7.00673e-07 Force max component initial, final = 7.40495 5.4926e-07 Final line search alpha, max atom move = 1 5.4926e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1921 | 1.1921 | 1.1921 | 0.0 | 75.33 Neigh | 0.19154 | 0.19154 | 0.19154 | 0.0 | 12.10 Comm | 0.058795 | 0.058795 | 0.058795 | 0.0 | 3.72 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.06 Other | | 0.139 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 194 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779006 -824.14318 -824.14318 1647.214 -389.13269 75.813538 5254.9612 -824.14318 0 779100 -824.17119 -824.17119 149.54109 -31.634325 -61.49538 541.75297 -824.17119 0 779200 -824.17154 -824.17154 5.120212 6.4248692 8.8042636 0.13150339 -824.17154 0 779300 -824.17156 -824.17156 -13.271262 -1.4099209 -19.011138 -19.392728 -824.17156 0 779400 -824.17156 -824.17156 1.6619136 5.8219077 6.6868973 -7.5230643 -824.17156 0 779500 -824.17156 -824.17156 0.014268939 -0.0071701464 0.0070158903 0.042961074 -824.17156 0 779600 -824.17156 -824.17156 -0.0018694214 -0.065804695 -0.037138226 0.097334656 -824.17156 0 779700 -824.17156 -824.17156 0.0023129071 0.0012801248 0.0065554474 -0.00089685084 -824.17156 0 779800 -824.17156 -824.17156 -6.7825877e-06 -0.00027099523 8.1855554e-05 0.00016879191 -824.17156 0 779900 -824.17156 -824.17156 5.9488711e-08 8.9988909e-08 1.6604703e-07 -7.7569805e-08 -824.17156 0 779935 -824.17156 -824.17156 -2.0084944e-08 -8.0506364e-08 1.3267405e-08 6.9841288e-09 -824.17156 0 Loop time of 1.46662 on 1 procs for 929 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 = -824.143177471 -824.171561164 -824.171561164 Force two-norm initial, final = 6.42288 1.00289e-10 Force max component initial, final = 6.18835 9.48463e-11 Final line search alpha, max atom move = 1 9.48463e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 75.09 Neigh | 0.18172 | 0.18172 | 0.18172 | 0.0 | 12.39 Comm | 0.054607 | 0.054607 | 0.054607 | 0.0 | 3.72 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.06 Other | | 0.128 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 190 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779935 -823.88385 -823.88385 1306.6192 -350.14859 55.47535 4214.531 -823.88385 0 780000 -823.90168 -823.90168 31.586111 -127.46204 98.588799 123.63158 -823.90168 0 780100 -823.90239 -823.90239 -2.2956732 0.4217155 -1.5639672 -5.7447679 -823.90239 0 780200 -823.90239 -823.90239 2.6484479 1.9213714 2.844536 3.1794364 -823.90239 0 780300 -823.90239 -823.90239 -0.71719411 0.23005488 -2.2774043 -0.10423291 -823.90239 0 780400 -823.90239 -823.90239 -0.22381356 -1.4458123 1.037074 -0.26270239 -823.90239 0 780500 -823.90239 -823.90239 -0.018967917 -0.21318597 -0.040858697 0.19714092 -823.90239 0 780600 -823.90239 -823.90239 -0.00086573592 -0.0045087618 0.0021003412 -0.0001887871 -823.90239 0 780700 -823.90239 -823.90239 -5.3224354e-06 0.00014106512 0.000119547 -0.00027657942 -823.90239 0 780782 -823.90239 -823.90239 8.4139896e-07 1.2358395e-06 5.1157365e-07 7.7678377e-07 -823.90239 0 Loop time of 1.36927 on 1 procs for 847 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 = -823.88384692 -823.90239271 -823.90239271 Force two-norm initial, final = 5.15402 2.10166e-09 Force max component initial, final = 4.96502 1.4564e-09 Final line search alpha, max atom move = 1 1.4564e-09 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0111 | 1.0111 | 1.0111 | 0.0 | 73.84 Neigh | 0.18809 | 0.18809 | 0.18809 | 0.0 | 13.74 Comm | 0.051418 | 0.051418 | 0.051418 | 0.0 | 3.76 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.1176 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 198 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780782 -823.68647 -823.68647 963.29176 -332.3695 36.468071 3185.7767 -823.68647 0 780800 -823.69588 -823.69588 -71.929787 -368.1842 104.229 48.165835 -823.69588 0 780900 -823.69726 -823.69726 -5.1553343 -23.396476 2.8692831 5.06119 -823.69726 0 781000 -823.69729 -823.69729 -0.68701306 -0.24397203 -0.84517173 -0.97189542 -823.69729 0 781100 -823.69729 -823.69729 -0.58840377 -0.91084325 -0.64384062 -0.21052745 -823.69729 0 781200 -823.69729 -823.69729 -0.36636638 -0.52234243 0.64594767 -1.2227044 -823.69729 0 781300 -823.69729 -823.69729 0.027094528 0.021349857 0.032022744 0.027910981 -823.69729 0 781400 -823.69729 -823.69729 7.6808374e-05 0.00015313947 9.6005743e-05 -1.8720095e-05 -823.69729 0 781500 -823.69729 -823.69729 4.5125623e-07 7.5128352e-07 4.7912244e-08 5.5457293e-07 -823.69729 0 781507 -823.69729 -823.69729 -1.3516945e-08 -2.8742822e-08 2.0507034e-08 -3.2315047e-08 -823.69729 0 Loop time of 1.1914 on 1 procs for 725 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 = -823.686468083 -823.697287484 -823.697287484 Force two-norm initial, final = 3.90426 1.67513e-10 Force max component initial, final = 3.75425 4.18635e-11 Final line search alpha, max atom move = 1 4.18635e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87561 | 0.87561 | 0.87561 | 0.0 | 73.49 Neigh | 0.1681 | 0.1681 | 0.1681 | 0.0 | 14.11 Comm | 0.044644 | 0.044644 | 0.044644 | 0.0 | 3.75 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.06 Other | | 0.1022 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 174 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 : 781507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781507 -823.5481 -823.5481 698.47162 -204.0788 42.607649 2256.886 -823.5481 0 781600 -823.55349 -823.55349 10.005914 1.965835 12.495022 15.556885 -823.55349 0 781700 -823.55353 -823.55353 -7.6305584 -31.834144 -0.92671092 9.8691799 -823.55353 0 781800 -823.55354 -823.55354 0.064754823 0.15498195 0.082666615 -0.043384091 -823.55354 0 781900 -823.55354 -823.55354 -0.0012529315 0.017887773 0.00083476171 -0.022481329 -823.55354 0 781940 -823.55354 -823.55354 0.0084349759 0.0081701326 0.0528524 -0.035717604 -823.55354 0 Loop time of 0.745838 on 1 procs for 433 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 = -823.548104114 -823.553535642 -823.553535642 Force two-norm initial, final = 2.76044 0.000148551 Force max component initial, final = 2.66023 6.23079e-05 Final line search alpha, max atom move = 1 6.23079e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53066 | 0.53066 | 0.53066 | 0.0 | 71.15 Neigh | 0.12313 | 0.12313 | 0.12313 | 0.0 | 16.51 Comm | 0.028672 | 0.028672 | 0.028672 | 0.0 | 3.84 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.06 Other | | 0.06282 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 120 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 : 781940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781940 -823.46686 -823.46686 418.85673 -103.266 38.239552 1321.5967 -823.46686 0 782000 -823.46871 -823.46871 -42.13006 15.283321 -78.491595 -63.181905 -823.46871 0 782100 -823.46876 -823.46876 0.1521301 0.27846017 0.65331529 -0.47538515 -823.46876 0 782200 -823.46876 -823.46876 0.56776464 0.48780413 0.50135916 0.71413062 -823.46876 0 782300 -823.46876 -823.46876 -0.13634428 -0.10985101 -0.127591 -0.17159083 -823.46876 0 782365 -823.46876 -823.46876 0.0027716755 0.012651793 0.0037217034 -0.0080584697 -823.46876 0 Loop time of 0.691793 on 1 procs for 425 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.466863774 -823.468756428 -823.468756428 Force two-norm initial, final = 1.61511 3.41222e-05 Force max component initial, final = 1.55806 1.49172e-05 Final line search alpha, max atom move = 1 1.49172e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50403 | 0.50403 | 0.50403 | 0.0 | 72.86 Neigh | 0.10165 | 0.10165 | 0.10165 | 0.0 | 14.69 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 3.81 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.05 Other | | 0.05928 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782365 -823.44204 -823.44204 121.01426 -38.431559 0.58876605 400.88556 -823.44204 0 782400 -823.44221 -823.44221 -1.0000859 -4.5411482 6.8145355 -5.2736449 -823.44221 0 782500 -823.44222 -823.44222 -2.5661639 -4.4195203 -2.0648983 -1.2140729 -823.44222 0 782600 -823.44222 -823.44222 0.16733601 0.20888805 0.087055935 0.20606404 -823.44222 0 782700 -823.44222 -823.44222 0.14688924 0.082371282 0.21950832 0.13878814 -823.44222 0 782800 -823.44222 -823.44222 -0.0002808865 0.00037111404 0.00060293435 -0.0018167079 -823.44222 0 782900 -823.44222 -823.44222 -5.8440147e-05 -2.6839697e-05 -2.5736919e-05 -0.00012274383 -823.44222 0 782975 -823.44222 -823.44222 5.0449811e-09 -5.5158576e-08 5.4632823e-08 1.5660696e-08 -823.44222 0 Loop time of 0.897056 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.442036312 -823.442220069 -823.442220069 Force two-norm initial, final = 0.491065 1.57486e-10 Force max component initial, final = 0.472663 6.50368e-11 Final line search alpha, max atom move = 1 6.50368e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71362 | 0.71362 | 0.71362 | 0.0 | 79.55 Neigh | 0.068951 | 0.068951 | 0.068951 | 0.0 | 7.69 Comm | 0.032569 | 0.032569 | 0.032569 | 0.0 | 3.63 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.06 Other | | 0.08126 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 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 : 782975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782975 -823.47333 -823.47333 -117.25446 86.931092 5.9147639 -444.60924 -823.47333 0 783000 -823.47355 -823.47355 -13.325383 -143.10787 -9.6915389 112.82326 -823.47355 0 783100 -823.47357 -823.47357 1.3093517 0.45320333 -0.81679592 4.2916477 -823.47357 0 783200 -823.47357 -823.47357 0.2364318 -1.0372013 0.5215961 1.2249006 -823.47357 0 783300 -823.47357 -823.47357 -0.28747732 -0.35859941 -0.49883623 -0.0049963032 -823.47357 0 783400 -823.47357 -823.47357 -0.048393838 -0.087650095 0.016435568 -0.073966985 -823.47357 0 783500 -823.47357 -823.47357 -0.00073455363 -0.00049897759 -0.001887057 0.00018237367 -823.47357 0 783600 -823.47357 -823.47357 -3.7871405e-06 -1.8722344e-05 7.6744444e-06 -3.135222e-07 -823.47357 0 783700 -823.47357 -823.47357 -5.8658867e-09 -2.6264796e-08 -1.8363148e-09 1.0503451e-08 -823.47357 0 783800 -823.47357 -823.47357 -1.000648e-08 -5.9439544e-09 -4.677819e-08 2.2702703e-08 -823.47357 0 783806 -823.47357 -823.47357 -2.2209466e-09 1.8419809e-08 -4.6693624e-09 -2.0413287e-08 -823.47357 0 Loop time of 1.20418 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.473331853 -823.473567696 -823.473567696 Force two-norm initial, final = 0.552648 3.55401e-11 Force max component initial, final = 0.524232 2.40691e-11 Final line search alpha, max atom move = 1 2.40691e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97963 | 0.97963 | 0.97963 | 0.0 | 81.35 Neigh | 0.071114 | 0.071114 | 0.071114 | 0.0 | 5.91 Comm | 0.042173 | 0.042173 | 0.042173 | 0.0 | 3.50 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1103 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 783806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783806 -823.56062 -823.56062 -416.88719 116.9777 -37.155709 -1330.4836 -823.56062 0 783900 -823.56264 -823.56264 -25.611915 36.021081 -32.916272 -79.940553 -823.56264 0 784000 -823.56265 -823.56265 1.6565361 1.5392646 -0.22794121 3.6582849 -823.56265 0 784100 -823.56265 -823.56265 -0.31967012 0.98054976 -1.9401839 0.00062377893 -823.56265 0 784200 -823.56265 -823.56265 -0.026814051 1.3718853 -0.67125204 -0.78107545 -823.56265 0 784300 -823.56265 -823.56265 0.027983529 -0.14685993 0.13875765 0.092052871 -823.56265 0 784400 -823.56265 -823.56265 0.12285907 0.237515 -0.056532366 0.18759458 -823.56265 0 784500 -823.56265 -823.56265 0.0085416953 0.021069664 -0.033213057 0.037768478 -823.56265 0 784600 -823.56265 -823.56265 0.00013402525 -0.0010802613 0.00141882 6.3517034e-05 -823.56265 0 784700 -823.56265 -823.56265 2.6514056e-07 -1.6271001e-06 -9.1224918e-07 3.334771e-06 -823.56265 0 784758 -823.56265 -823.56265 -2.2659573e-08 -1.1834612e-08 -3.6471431e-08 -1.9672676e-08 -823.56265 0 Loop time of 1.40368 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.560622053 -823.562649612 -823.562649612 Force two-norm initial, final = 1.62705 6.19642e-11 Force max component initial, final = 1.5687 4.29972e-11 Final line search alpha, max atom move = 1 4.29972e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1245 | 1.1245 | 1.1245 | 0.0 | 80.11 Neigh | 0.10209 | 0.10209 | 0.10209 | 0.0 | 7.27 Comm | 0.049673 | 0.049673 | 0.049673 | 0.0 | 3.54 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.06 Other | | 0.1263 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 784758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784758 -823.70532 -823.70532 -662.20981 204.89059 -28.785648 -2162.7344 -823.70532 0 784800 -823.71047 -823.71047 -291.53376 -444.34504 -128.43163 -301.8246 -823.71047 0 784900 -823.71078 -823.71078 -37.331027 -24.287306 -49.82935 -37.876424 -823.71078 0 785000 -823.71079 -823.71079 2.6380602 4.0654264 -0.39818704 4.2469411 -823.71079 0 785100 -823.7108 -823.7108 1.0875284 0.59880401 -0.4260289 3.0898101 -823.7108 0 785200 -823.7108 -823.7108 -0.60262994 -0.25662572 0.31210971 -1.8633738 -823.7108 0 785300 -823.7108 -823.7108 -0.54523232 -0.37414366 -0.91542135 -0.34613194 -823.7108 0 785400 -823.7108 -823.7108 -0.16350732 -0.25238892 -0.14459664 -0.093536385 -823.7108 0 785500 -823.7108 -823.7108 0.010554386 0.068349887 -0.0090811118 -0.027605619 -823.7108 0 785600 -823.7108 -823.7108 0.025227161 -0.014847407 0.021997236 0.068531655 -823.7108 0 785620 -823.7108 -823.7108 0.0060468943 0.063127282 0.012918633 -0.057905232 -823.7108 0 Loop time of 1.3413 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.705318119 -823.71079531 -823.71079531 Force two-norm initial, final = 2.64627 0.000107841 Force max component initial, final = 2.54968 7.44075e-05 Final line search alpha, max atom move = 1 7.44075e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 76.92 Neigh | 0.14097 | 0.14097 | 0.14097 | 0.0 | 10.51 Comm | 0.04884 | 0.04884 | 0.04884 | 0.0 | 3.64 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.1187 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785620 -823.90959 -823.90959 -934.83037 245.48221 -52.507308 -2997.466 -823.90959 0 785700 -823.92012 -823.92012 -183.09023 -96.374059 -163.79712 -289.09951 -823.92012 0 785800 -823.92029 -823.92029 -23.205157 38.458386 -24.601912 -83.471945 -823.92029 0 785900 -823.9203 -823.9203 -0.75014022 -0.63719432 -0.01439825 -1.5988281 -823.9203 0 786000 -823.9203 -823.9203 -0.13507092 -0.31057543 -0.91045022 0.81581288 -823.9203 0 786100 -823.9203 -823.9203 -0.12560267 -0.071624157 -0.33180677 0.026622934 -823.9203 0 786200 -823.9203 -823.9203 -0.0051121435 0.0063271479 -0.0033338802 -0.018329698 -823.9203 0 786246 -823.9203 -823.9203 0.0083106894 0.0086983486 0.010134977 0.0060987424 -823.9203 0 Loop time of 1.0382 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 = -823.909591949 -823.920296119 -823.920296119 Force two-norm initial, final = 3.66373 2.29971e-05 Force max component initial, final = 3.53314 1.19435e-05 Final line search alpha, max atom move = 1 1.19435e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76398 | 0.76398 | 0.76398 | 0.0 | 73.59 Neigh | 0.14621 | 0.14621 | 0.14621 | 0.0 | 14.08 Comm | 0.038904 | 0.038904 | 0.038904 | 0.0 | 3.75 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.06 Other | | 0.08836 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786246 -824.17606 -824.17606 -1184.3869 297.74818 -60.077587 -3790.8312 -824.17606 0 786300 -824.19253 -824.19253 34.322562 -39.99119 61.330967 81.62791 -824.19253 0 786400 -824.19372 -824.19372 -13.340154 -42.375081 -0.67006574 3.0246852 -824.19372 0 786500 -824.19373 -824.19373 1.8348045 0.78912145 4.6484037 0.066888443 -824.19373 0 786600 -824.19373 -824.19373 0.18764716 -4.2457912 4.9441241 -0.13539147 -824.19373 0 786700 -824.19373 -824.19373 -0.015514571 -0.02691356 -0.027592909 0.0079627545 -824.19373 0 786800 -824.19373 -824.19373 -0.0046168694 -0.018145055 0.002815746 0.0014787013 -824.19373 0 786900 -824.19373 -824.19373 -0.00090084012 -0.00033052289 -0.0015667714 -0.00080522611 -824.19373 0 787000 -824.19373 -824.19373 0.0005596963 0.00055752771 0.00044017091 0.00068139027 -824.19373 0 787100 -824.19373 -824.19373 -1.0811193e-07 -1.2392948e-07 -7.2037894e-08 -1.2836841e-07 -824.19373 0 787200 -824.19373 -824.19373 -5.0927866e-08 -2.0646813e-08 -3.4801677e-09 -1.2865662e-07 -824.19373 0 787265 -824.19373 -824.19373 -1.168267e-09 -4.4024307e-09 -2.7363946e-08 2.8261576e-08 -824.19373 0 Loop time of 1.54766 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.176057485 -824.193730382 -824.193730382 Force two-norm initial, final = 4.63412 4.74251e-11 Force max component initial, final = 4.46717 3.33037e-11 Final line search alpha, max atom move = 1 3.33037e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 76.16 Neigh | 0.17908 | 0.17908 | 0.17908 | 0.0 | 11.57 Comm | 0.056765 | 0.056765 | 0.056765 | 0.0 | 3.67 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.06 Other | | 0.132 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787265 -824.50794 -824.50794 -1445.3668 317.72743 -75.049838 -4578.7779 -824.50794 0 787300 -824.53216 -824.53216 -61.462272 -135.26086 181.76236 -230.88832 -824.53216 0 787400 -824.53406 -824.53406 178.80255 255.85899 258.86265 21.686008 -824.53406 0 787500 -824.53418 -824.53418 -11.874485 -30.235706 -0.84156097 -4.546189 -824.53418 0 787600 -824.5342 -824.5342 -6.6118367 13.672584 -21.789396 -11.718698 -824.5342 0 787700 -824.5342 -824.5342 0.72333705 0.60383825 0.60739659 0.9587763 -824.5342 0 787800 -824.5342 -824.5342 -0.12257361 -0.078956995 0.025286573 -0.31405041 -824.5342 0 787900 -824.5342 -824.5342 -0.013292472 -0.014580824 -6.0950922e-05 -0.025235641 -824.5342 0 788000 -824.5342 -824.5342 0.0053571643 0.034720087 -0.0014388422 -0.017209752 -824.5342 0 788100 -824.5342 -824.5342 6.7820887e-07 -3.3362815e-06 -6.6315618e-06 1.200247e-05 -824.5342 0 788123 -824.5342 -824.5342 9.1821736e-07 -8.016938e-08 1.0432447e-07 2.730497e-06 -824.5342 0 Loop time of 1.40619 on 1 procs for 858 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 = -824.507939393 -824.534200462 -824.534200462 Force two-norm initial, final = 5.59507 3.36982e-09 Force max component initial, final = 5.39397 3.21663e-09 Final line search alpha, max atom move = 1 3.21663e-09 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96409 | 0.96409 | 0.96409 | 0.0 | 68.56 Neigh | 0.28016 | 0.28016 | 0.28016 | 0.0 | 19.92 Comm | 0.054009 | 0.054009 | 0.054009 | 0.0 | 3.84 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.107 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 306 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788123 -824.90737 -824.90737 -1713.4 297.62128 -76.699903 -5361.1214 -824.90737 0 788200 -824.94336 -824.94336 148.82155 133.32186 -71.630001 384.77278 -824.94336 0 788300 -824.94394 -824.94394 6.536828 51.57669 -21.021362 -10.944844 -824.94394 0 788400 -824.94396 -824.94396 -7.3878524 -5.9010031 -8.8250152 -7.4375389 -824.94396 0 788500 -824.94396 -824.94396 0.53856313 -0.79130129 2.9782288 -0.57123816 -824.94396 0 788600 -824.94396 -824.94396 -0.047723323 0.27194665 0.44526805 -0.86038467 -824.94396 0 788700 -824.94396 -824.94396 -0.0019837955 -0.0031646915 -0.0039767131 0.0011900182 -824.94396 0 788735 -824.94396 -824.94396 1.4481608e-05 -0.00028119466 0.0014491804 -0.0011245409 -824.94396 0 Loop time of 0.957383 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.907374797 -824.943960972 -824.943960972 Force two-norm initial, final = 6.54513 2.19319e-06 Force max component initial, final = 6.31318 1.70585e-06 Final line search alpha, max atom move = 1 1.70585e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68396 | 0.68396 | 0.68396 | 0.0 | 71.44 Neigh | 0.15954 | 0.15954 | 0.15954 | 0.0 | 16.66 Comm | 0.03658 | 0.03658 | 0.03658 | 0.0 | 3.82 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.06 Other | | 0.07663 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 173 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 : 788735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788735 -825.37555 -825.37555 -1959.4502 236.69523 -54.173408 -6060.8725 -825.37555 0 788800 -825.42215 -825.42215 -11.582087 -0.83961833 -51.291459 17.384816 -825.42215 0 788900 -825.42351 -825.42351 -1.3978821 5.0595995 -7.6149163 -1.6383295 -825.42351 0 789000 -825.42353 -825.42353 2.2292519 7.5763419 -3.6902503 2.801664 -825.42353 0 789100 -825.42353 -825.42353 0.46206599 -1.3449318 1.1692329 1.5618968 -825.42353 0 789200 -825.42353 -825.42353 -0.16724468 -0.69344809 -0.71751181 0.90922587 -825.42353 0 789300 -825.42353 -825.42353 -0.16776902 -0.12569826 0.21830366 -0.59591245 -825.42353 0 789400 -825.42353 -825.42353 0.074046132 0.075627351 0.078451557 0.068059489 -825.42353 0 789500 -825.42353 -825.42353 0.00075476928 0.00087121629 0.00016930168 0.0012237899 -825.42353 0 789600 -825.42353 -825.42353 1.7215035e-06 5.0039402e-06 -6.4754174e-07 8.08112e-07 -825.42353 0 789700 -825.42353 -825.42353 3.5639614e-07 3.311852e-07 3.892098e-07 3.4879342e-07 -825.42353 0 789784 -825.42353 -825.42353 1.1734651e-07 1.6502974e-07 -2.2789199e-09 1.892887e-07 -825.42353 0 Loop time of 1.53237 on 1 procs for 1049 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.375552258 -825.42353103 -825.42353103 Force two-norm initial, final = 7.39598 2.97533e-10 Force max component initial, final = 7.13398 2.22806e-10 Final line search alpha, max atom move = 1 2.22806e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1848 | 1.1848 | 1.1848 | 0.0 | 77.32 Neigh | 0.15973 | 0.15973 | 0.15973 | 0.0 | 10.42 Comm | 0.055868 | 0.055868 | 0.055868 | 0.0 | 3.65 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.06 Other | | 0.1309 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789784 -825.91051 -825.91051 -2159.2705 180.07151 -13.077883 -6644.805 -825.91051 0 789800 -825.95939 -825.95939 -1094.4843 -2535.8034 -1052.7015 305.05199 -825.95939 0 789900 -825.96933 -825.96933 -9.5696879 -140.28956 219.16073 -107.58023 -825.96933 0 790000 -825.96968 -825.96968 -3.0127981 0.67708897 -3.3027133 -6.4127701 -825.96968 0 790100 -825.9697 -825.9697 -11.439372 -11.607864 -6.0231848 -16.687067 -825.9697 0 790200 -825.9697 -825.9697 -0.017799601 -0.011835325 0.077806959 -0.11937044 -825.9697 0 790300 -825.9697 -825.9697 -0.0015309278 0.0025648666 -0.00047404729 -0.0066836027 -825.9697 0 790400 -825.9697 -825.9697 -2.7629358e-06 -3.9779475e-06 -4.6591553e-06 3.4829545e-07 -825.9697 0 790470 -825.9697 -825.9697 -2.9620713e-07 -2.1932775e-07 -3.6271786e-07 -3.0657577e-07 -825.9697 0 Loop time of 1.11171 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 = -825.910506564 -825.969696277 -825.969696277 Force two-norm initial, final = 8.10926 8.77088e-10 Force max component initial, final = 7.81728 4.26509e-10 Final line search alpha, max atom move = 1 4.26509e-10 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77342 | 0.77342 | 0.77342 | 0.0 | 69.57 Neigh | 0.20971 | 0.20971 | 0.20971 | 0.0 | 18.86 Comm | 0.043028 | 0.043028 | 0.043028 | 0.0 | 3.87 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.06 Other | | 0.08479 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 228 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790470 -826.50149 -826.50149 -2345.3429 35.077402 37.869075 -7108.9752 -826.50149 0 790500 -826.56372 -826.56372 -1563.9055 -453.54067 -1471.7885 -2766.3874 -826.56372 0 790600 -826.56971 -826.56971 29.484364 23.774664 1.1293723 63.549056 -826.56971 0 790700 -826.56974 -826.56974 -3.5786285 -16.087181 4.171538 1.1797574 -826.56974 0 790800 -826.56975 -826.56975 1.7420015 1.0887869 1.8833868 2.2538308 -826.56975 0 790900 -826.56975 -826.56975 0.30672362 -0.042818379 0.48270127 0.48028796 -826.56975 0 791000 -826.56975 -826.56975 0.00011293322 -0.00082608466 -0.001850703 0.0030155873 -826.56975 0 791100 -826.56975 -826.56975 0.00013335503 0.00014356567 0.00013511461 0.00012138481 -826.56975 0 791200 -826.56975 -826.56975 -5.4534207e-09 -1.1263603e-07 -1.5010346e-07 2.4637923e-07 -826.56975 0 791286 -826.56975 -826.56975 1.363266e-08 -5.8370569e-09 -4.8318711e-08 9.5053747e-08 -826.56975 0 Loop time of 1.26647 on 1 procs for 816 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.501486343 -826.569749836 -826.569749836 Force two-norm initial, final = 8.6724 1.31775e-10 Force max component initial, final = 8.35871 1.1177e-10 Final line search alpha, max atom move = 1 1.1177e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92104 | 0.92104 | 0.92104 | 0.0 | 72.72 Neigh | 0.19646 | 0.19646 | 0.19646 | 0.0 | 15.51 Comm | 0.047425 | 0.047425 | 0.047425 | 0.0 | 3.74 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.06 Other | | 0.1007 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 212 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791286 -827.12462 -827.12462 -2421.8903 -203.49909 97.563547 -7159.7354 -827.12462 0 791300 -827.18263 -827.18263 -561.22445 939.15065 -10.419836 -2612.4042 -827.18263 0 791400 -827.1958 -827.1958 -103.29273 -187.82706 20.337955 -142.38909 -827.1958 0 791500 -827.19595 -827.19595 12.566556 33.587703 -2.418983 6.5309473 -827.19595 0 791600 -827.19596 -827.19596 -0.72758176 -1.0202808 -0.82184084 -0.34062362 -827.19596 0 791700 -827.19596 -827.19596 -0.0085833867 -0.61206759 -0.77109854 1.357416 -827.19596 0 791800 -827.19596 -827.19596 0.1140336 0.13838486 -0.52145929 0.72517523 -827.19596 0 791900 -827.19596 -827.19596 -0.014741145 -0.022736114 0.018510658 -0.039997979 -827.19596 0 792000 -827.19596 -827.19596 -0.044549841 -0.072172141 -0.010299032 -0.051178352 -827.19596 0 792100 -827.19596 -827.19596 -0.0083755784 -0.04058111 -0.01934234 0.034796716 -827.19596 0 792200 -827.19596 -827.19596 3.8688938e-05 -0.00073961547 0.00044620663 0.00040947565 -827.19596 0 792300 -827.19596 -827.19596 0.00028376793 0.00033557385 0.00021072806 0.00030500187 -827.19596 0 792400 -827.19596 -827.19596 1.0629159e-07 1.2601019e-07 5.6238077e-08 1.366265e-07 -827.19596 0 792494 -827.19596 -827.19596 9.2408907e-09 7.5465802e-09 2.6552252e-10 1.9910569e-08 -827.19596 0 Loop time of 1.69216 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.124622888 -827.195961393 -827.195961393 Force two-norm initial, final = 8.74702 3.253e-11 Force max component initial, final = 8.41354 2.3399e-11 Final line search alpha, max atom move = 1 2.3399e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3583 | 1.3583 | 1.3583 | 0.0 | 80.27 Neigh | 0.12585 | 0.12585 | 0.12585 | 0.0 | 7.44 Comm | 0.059813 | 0.059813 | 0.059813 | 0.0 | 3.53 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.06 Other | | 0.147 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 137 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 : 792494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792494 -827.73606 -827.73606 -2358.4126 -512.06955 229.85587 -6793.0242 -827.73606 0 792500 -827.77961 -827.77961 169.47687 154.77232 426.67718 -73.018884 -827.77961 0 792600 -827.80005 -827.80005 -33.246804 -131.37142 -39.438639 71.069645 -827.80005 0 792700 -827.8008 -827.8008 -12.839581 3.9491524 -23.597988 -18.869909 -827.8008 0 792800 -827.80081 -827.80081 8.628232 29.007266 -2.6410335 -0.48153603 -827.80081 0 792900 -827.80081 -827.80081 -0.99085117 -1.9355503 0.17646512 -1.2134684 -827.80081 0 793000 -827.80081 -827.80081 -0.16622407 -0.20869732 -0.14295071 -0.14702419 -827.80081 0 793100 -827.80081 -827.80081 0.002216044 0.0085790825 -0.014083434 0.012152484 -827.80081 0 793200 -827.80081 -827.80081 0.00017353099 0.0001686483 0.00017910932 0.00017283536 -827.80081 0 793300 -827.80081 -827.80081 -4.3826042e-08 -1.6690791e-07 2.1658011e-07 -1.8115033e-07 -827.80081 0 793400 -827.80081 -827.80081 -1.1999031e-09 -4.9511204e-09 -1.0144078e-08 1.1495489e-08 -827.80081 0 793410 -827.80081 -827.80081 1.2137729e-08 4.4047398e-08 1.7299157e-08 -2.4933368e-08 -827.80081 0 Loop time of 1.37272 on 1 procs for 916 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 = -827.736062106 -827.800810408 -827.800810408 Force two-norm initial, final = 8.32443 6.90786e-11 Force max component initial, final = 7.97805 5.16985e-11 Final line search alpha, max atom move = 1 5.16985e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0314 | 1.0314 | 1.0314 | 0.0 | 75.14 Neigh | 0.17889 | 0.17889 | 0.17889 | 0.0 | 13.03 Comm | 0.049843 | 0.049843 | 0.049843 | 0.0 | 3.63 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.1116 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 196 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793410 -828.26931 -828.26931 -2007.345 -815.89342 487.44896 -5693.5906 -828.26931 0 793500 -828.31471 -828.31471 -13.980128 -30.093737 -34.960875 23.114228 -828.31471 0 793600 -828.31503 -828.31503 -5.6595292 -13.061999 -1.4543745 -2.4622144 -828.31503 0 793700 -828.31504 -828.31504 2.3515044 14.343802 -17.788312 10.499023 -828.31504 0 793800 -828.31505 -828.31505 -0.077545972 1.727802 -1.443036 -0.51740398 -828.31505 0 793900 -828.31505 -828.31505 0.11734561 0.090438557 0.23934981 0.022248459 -828.31505 0 794000 -828.31505 -828.31505 0.085416529 -0.16802128 0.068633465 0.3556374 -828.31505 0 794100 -828.31505 -828.31505 0.00079553092 -0.00022809994 -0.0011670171 0.0037817098 -828.31505 0 794115 -828.31505 -828.31505 -0.00016544428 -0.00013966444 -0.0002181842 -0.0001384842 -828.31505 0 Loop time of 1.13311 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.269314142 -828.31504521 -828.31504521 Force two-norm initial, final = 7.0509 1.84811e-06 Force max component initial, final = 6.68326 3.98738e-07 Final line search alpha, max atom move = 1 3.98738e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80032 | 0.80032 | 0.80032 | 0.0 | 70.63 Neigh | 0.20226 | 0.20226 | 0.20226 | 0.0 | 17.85 Comm | 0.042305 | 0.042305 | 0.042305 | 0.0 | 3.73 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.06 Other | | 0.08743 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 219 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794115 -828.64054 -828.64054 -1386.7385 -1114.3725 804.70263 -3850.5456 -828.64054 0 794200 -828.66086 -828.66086 -10.880767 -16.86098 83.326974 -99.108296 -828.66086 0 794300 -828.66119 -828.66119 -7.9550029 -11.635502 -8.3852217 -3.8442844 -828.66119 0 794400 -828.66119 -828.66119 -12.027694 -15.921311 -18.696217 -1.4655546 -828.66119 0 794500 -828.66119 -828.66119 -1.9233662 -3.1077997 -2.584879 -0.077420002 -828.66119 0 794600 -828.66119 -828.66119 0.56140515 -0.4974934 0.58311284 1.598596 -828.66119 0 794700 -828.66119 -828.66119 0.3352873 0.54213472 0.61400041 -0.15027325 -828.66119 0 794800 -828.66119 -828.66119 -0.3176569 -0.45465846 -0.23752086 -0.26079138 -828.66119 0 794900 -828.66119 -828.66119 0.037615514 -0.0011780257 0.029299054 0.084725513 -828.66119 0 795000 -828.66119 -828.66119 0.031121973 0.025791933 0.0028416811 0.064732303 -828.66119 0 795100 -828.66119 -828.66119 -0.0019730903 0.014688542 -0.021207162 0.00059934978 -828.66119 0 795133 -828.66119 -828.66119 0.0087005864 0.032699591 0.00033578875 -0.0069336205 -828.66119 0 Loop time of 1.50548 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.640541856 -828.661192864 -828.661192864 Force two-norm initial, final = 4.98 4.1299e-05 Force max component initial, final = 4.51793 3.83582e-05 Final line search alpha, max atom move = 1 3.83582e-05 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1584 | 1.1584 | 1.1584 | 0.0 | 76.94 Neigh | 0.16556 | 0.16556 | 0.16556 | 0.0 | 11.00 Comm | 0.054316 | 0.054316 | 0.054316 | 0.0 | 3.61 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00089312 | 0.00089312 | 0.00089312 | 0.0 | 0.06 Other | | 0.1261 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 178 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795133 -828.78721 -828.78721 -552.42809 -1369.2868 1158.4469 -1446.4443 -828.78721 0 795200 -828.79016 -828.79016 -20.589842 -13.036032 -105.74251 57.009019 -828.79016 0 795300 -828.79022 -828.79022 1.3541747 -1.9556328 6.2540099 -0.23585307 -828.79022 0 795400 -828.79022 -828.79022 -0.72601286 -0.7605398 -2.7022624 1.2847636 -828.79022 0 795500 -828.79022 -828.79022 0.69499872 -0.95374582 2.2408507 0.7978913 -828.79022 0 795600 -828.79022 -828.79022 0.37320316 0.88081193 -0.24844267 0.48724022 -828.79022 0 795700 -828.79022 -828.79022 0.083278399 0.15769181 0.0005150096 0.09162838 -828.79022 0 795800 -828.79022 -828.79022 0.045956486 -0.0014706309 0.020982471 0.11835762 -828.79022 0 795900 -828.79022 -828.79022 0.0067257374 0.0013689112 0.0098651074 0.0089431935 -828.79022 0 796000 -828.79022 -828.79022 0.00083264626 0.0010871578 0.00042830845 0.0009824725 -828.79022 0 796100 -828.79022 -828.79022 2.2241756e-05 2.8672457e-05 2.2986523e-05 1.5066288e-05 -828.79022 0 796200 -828.79022 -828.79022 3.3902012e-08 7.547177e-08 -4.8684744e-08 7.4919011e-08 -828.79022 0 796300 -828.79022 -828.79022 2.9412722e-08 3.3558725e-08 3.8709939e-08 1.5969503e-08 -828.79022 0 796400 -828.79022 -828.79022 2.4075258e-08 3.9669923e-08 9.0042964e-09 2.3551554e-08 -828.79022 0 Loop time of 1.75626 on 1 procs for 1267 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.78721099 -828.790224534 -828.790224534 Force two-norm initial, final = 2.74946 5.58884e-11 Force max component initial, final = 1.69667 4.65348e-11 Final line search alpha, max atom move = 1 4.65348e-11 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.441 | 1.441 | 1.441 | 0.0 | 82.05 Neigh | 0.094959 | 0.094959 | 0.094959 | 0.0 | 5.41 Comm | 0.061316 | 0.061316 | 0.061316 | 0.0 | 3.49 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.06 Other | | 0.1576 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 796400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796400 -828.7075 -828.7075 294.10587 -1487.1308 1417.8253 951.62312 -828.7075 0 796500 -828.7091 -828.7091 -8.4275523 -2.072818 -1.5130436 -21.696795 -828.7091 0 796600 -828.70911 -828.70911 0.63503113 -0.34274763 1.5760584 0.67178262 -828.70911 0 796700 -828.70911 -828.70911 0.049999354 0.1402705 -0.013139691 0.022867254 -828.70911 0 796800 -828.70911 -828.70911 0.00055173184 -0.0026906635 -0.0028597717 0.0072056307 -828.70911 0 796900 -828.70911 -828.70911 2.8275783e-06 -8.0822083e-05 3.3226292e-05 5.6078526e-05 -828.70911 0 797000 -828.70911 -828.70911 3.4607775e-08 2.8451511e-08 5.8777196e-08 1.6594618e-08 -828.70911 0 797100 -828.70911 -828.70911 -1.1902147e-08 1.0059569e-07 -8.3535184e-08 -5.2766948e-08 -828.70911 0 797131 -828.70911 -828.70911 1.8226426e-09 -2.8255734e-09 6.3177111e-09 1.9757901e-09 -828.70911 0 Loop time of 1.0334 on 1 procs for 731 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 = -828.707495938 -828.709113247 -828.709113247 Force two-norm initial, final = 2.67925 1.40279e-11 Force max component initial, final = 1.74422 7.40889e-12 Final line search alpha, max atom move = 1 7.40889e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82301 | 0.82301 | 0.82301 | 0.0 | 79.64 Neigh | 0.082494 | 0.082494 | 0.082494 | 0.0 | 7.98 Comm | 0.036869 | 0.036869 | 0.036869 | 0.0 | 3.57 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.06 Other | | 0.09025 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 797131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797131 -828.46258 -828.46258 1018.9626 -1398.6087 1531.8565 2923.6399 -828.46258 0 797200 -828.47294 -828.47294 80.958348 142.25197 176.01218 -75.389114 -828.47294 0 797300 -828.47337 -828.47337 4.8964056 0.3640989 10.049838 4.2752801 -828.47337 0 797400 -828.47339 -828.47339 -2.8454948 -2.8879201 -10.424397 4.7758325 -828.47339 0 797500 -828.47339 -828.47339 -0.95503742 -1.8469419 -0.50037513 -0.51779525 -828.47339 0 797600 -828.47339 -828.47339 -0.45263027 -0.18384117 -0.43447896 -0.73957067 -828.47339 0 797700 -828.47339 -828.47339 0.68642352 1.2133791 0.30731857 0.53857293 -828.47339 0 797800 -828.47339 -828.47339 0.045605402 0.069021689 0.21124466 -0.14345015 -828.47339 0 797900 -828.47339 -828.47339 0.12829236 0.48560266 0.033021858 -0.13374745 -828.47339 0 798000 -828.47339 -828.47339 0.0049129161 0.0020978643 0.019949823 -0.0073089393 -828.47339 0 798100 -828.47339 -828.47339 0.0013521017 0.0028637176 0.0009328317 0.00025975574 -828.47339 0 798200 -828.47339 -828.47339 4.7118097e-08 -1.4925745e-05 1.4549887e-05 5.1721291e-07 -828.47339 0 798300 -828.47339 -828.47339 1.3537455e-07 6.9251986e-08 7.6422349e-08 2.6044931e-07 -828.47339 0 798326 -828.47339 -828.47339 -1.7069128e-08 -6.9557137e-09 -1.0313483e-08 -3.3938187e-08 -828.47339 0 Loop time of 1.70863 on 1 procs for 1195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.462583071 -828.473390231 -828.473390231 Force two-norm initial, final = 4.32753 5.74664e-11 Force max component initial, final = 3.42924 3.9805e-11 Final line search alpha, max atom move = 1 3.9805e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3547 | 1.3547 | 1.3547 | 0.0 | 79.28 Neigh | 0.14198 | 0.14198 | 0.14198 | 0.0 | 8.31 Comm | 0.061094 | 0.061094 | 0.061094 | 0.0 | 3.58 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.06 Other | | 0.1496 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 154 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798326 -828.13697 -828.13697 1432.3604 -1246.8272 1488.6053 4055.3031 -828.13697 0 798400 -828.15597 -828.15597 134.16643 360.29691 76.817267 -34.614881 -828.15597 0 798500 -828.15634 -828.15634 -14.991848 -22.946472 -4.6129952 -17.416076 -828.15634 0 798600 -828.15635 -828.15635 -1.0451722 -9.8217627 -0.57604343 7.2622896 -828.15635 0 798700 -828.15635 -828.15635 -0.2874639 -0.28602851 -0.3717256 -0.20463758 -828.15635 0 798800 -828.15635 -828.15635 0.081003282 0.049578571 0.076040091 0.11739118 -828.15635 0 798848 -828.15635 -828.15635 0.0076493755 0.012338533 0.0059088314 0.0047007616 -828.15635 0 Loop time of 0.828863 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.136974029 -828.156346795 -828.156346795 Force two-norm initial, final = 5.45587 1.88444e-05 Force max component initial, final = 4.75748 1.44814e-05 Final line search alpha, max atom move = 1 1.44814e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5869 | 0.5869 | 0.5869 | 0.0 | 70.81 Neigh | 0.14601 | 0.14601 | 0.14601 | 0.0 | 17.62 Comm | 0.031082 | 0.031082 | 0.031082 | 0.0 | 3.75 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.05 Other | | 0.06431 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 160 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798848 -827.79814 -827.79814 1536.0819 -1072.3398 1355.9018 4324.6836 -827.79814 0 798900 -827.81909 -827.81909 108.75139 143.63049 89.649027 92.974646 -827.81909 0 799000 -827.81994 -827.81994 15.190449 25.067786 13.05046 7.4531016 -827.81994 0 799100 -827.81995 -827.81995 0.58473252 1.0285105 -1.0398923 1.7655794 -827.81995 0 799200 -827.81995 -827.81995 0.11963172 -3.0622182 6.9267455 -3.5056322 -827.81995 0 799300 -827.81995 -827.81995 -0.0042325817 -0.0022704517 -0.0088251813 -0.0016021119 -827.81995 0 799400 -827.81995 -827.81995 1.2081589e-05 -2.236644e-05 9.7168878e-05 -3.8557672e-05 -827.81995 0 799500 -827.81995 -827.81995 4.0819574e-07 6.3233817e-07 2.1979164e-07 3.7245742e-07 -827.81995 0 799600 -827.81995 -827.81995 2.6236772e-07 1.3265253e-07 4.4229142e-07 2.1215921e-07 -827.81995 0 799610 -827.81995 -827.81995 1.7622527e-07 2.751973e-07 3.1063956e-07 -5.716106e-08 -827.81995 0 Loop time of 1.142 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 = -827.798140895 -827.819946192 -827.819946192 Force two-norm initial, final = 5.66407 4.99237e-10 Force max component initial, final = 5.07483 3.64595e-10 Final line search alpha, max atom move = 1 3.64595e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85997 | 0.85997 | 0.85997 | 0.0 | 75.30 Neigh | 0.14359 | 0.14359 | 0.14359 | 0.0 | 12.57 Comm | 0.04194 | 0.04194 | 0.04194 | 0.0 | 3.67 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.09567 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 157 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799610 -827.4871 -827.4871 1433.1702 -893.75369 1147.2552 4046.0092 -827.4871 0 799700 -827.5058 -827.5058 1.5389048 -122.42273 -80.832167 207.87161 -827.5058 0 799800 -827.50609 -827.50609 -24.837349 -43.512938 -4.9400508 -26.059058 -827.50609 0 799900 -827.5061 -827.5061 -0.85017812 -0.52810885 -1.7219098 -0.30051573 -827.5061 0 800000 -827.5061 -827.5061 -1.3651294 -1.1764965 1.2588693 -4.1777611 -827.5061 0 800100 -827.5061 -827.5061 0.25121432 0.072362592 0.13196634 0.54931402 -827.5061 0 800200 -827.5061 -827.5061 0.053382401 0.31549407 0.011629639 -0.16697651 -827.5061 0 800300 -827.5061 -827.5061 0.0066432826 0.018249107 0.059048846 -0.057368106 -827.5061 0 800400 -827.5061 -827.5061 -2.9994307e-06 -1.4393675e-05 1.1819428e-05 -6.4240457e-06 -827.5061 0 800500 -827.5061 -827.5061 1.3406557e-06 -2.612055e-06 5.3245104e-06 1.3095117e-06 -827.5061 0 800591 -827.5061 -827.5061 -1.0737996e-08 -1.030011e-08 7.9928378e-09 -2.9906714e-08 -827.5061 0 Loop time of 1.43444 on 1 procs for 981 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 = -827.487099337 -827.506100335 -827.506100335 Force two-norm initial, final = 5.23388 4.4189e-11 Force max component initial, final = 4.74918 3.51028e-11 Final line search alpha, max atom move = 1 3.51028e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1082 | 1.1082 | 1.1082 | 0.0 | 77.25 Neigh | 0.1521 | 0.1521 | 0.1521 | 0.0 | 10.60 Comm | 0.051562 | 0.051562 | 0.051562 | 0.0 | 3.59 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.06 Other | | 0.1215 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 165 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 : 800591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800591 -827.22539 -827.22539 1215.4097 -712.95159 909.5385 3449.6421 -827.22539 0 800600 -827.23517 -827.23517 -349.27865 1598.1129 -1534.4712 -1111.4777 -827.23517 0 800700 -827.23916 -827.23916 -4.0577254 -82.162045 62.71671 7.2721587 -827.23916 0 800800 -827.23917 -827.23917 0.60878881 -2.5946597 7.1659064 -2.7448803 -827.23917 0 800900 -827.23918 -827.23918 -5.6026289 -6.6701737 -1.9069727 -8.2307403 -827.23918 0 801000 -827.23918 -827.23918 0.32348525 0.31459816 0.66221979 -0.0063621841 -827.23918 0 801100 -827.23918 -827.23918 -0.23628049 -0.73273569 -0.38694589 0.41084009 -827.23918 0 801200 -827.23918 -827.23918 0.029334897 -0.0019385896 0.052160303 0.037782979 -827.23918 0 801300 -827.23918 -827.23918 0.00052555006 -0.023784614 0.018451438 0.0069098263 -827.23918 0 801400 -827.23918 -827.23918 3.04249e-05 3.1204653e-05 3.1378099e-05 2.8691947e-05 -827.23918 0 801500 -827.23918 -827.23918 3.07158e-08 4.1361431e-07 2.1959824e-07 -5.4106515e-07 -827.23918 0 801531 -827.23918 -827.23918 -6.9334292e-08 -8.8342585e-08 -1.2599291e-07 6.3326213e-09 -827.23918 0 Loop time of 1.35022 on 1 procs for 940 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 = -827.22539295 -827.239177743 -827.239177743 Force two-norm initial, final = 4.42984 1.87755e-10 Force max component initial, final = 4.05027 1.47959e-10 Final line search alpha, max atom move = 1 1.47959e-10 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0613 | 1.0613 | 1.0613 | 0.0 | 78.60 Neigh | 0.12381 | 0.12381 | 0.12381 | 0.0 | 9.17 Comm | 0.048381 | 0.048381 | 0.048381 | 0.0 | 3.58 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.06 Other | | 0.1157 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 133 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 : 801531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801531 -827.02498 -827.02498 976.35015 -472.67671 700.55695 2701.1702 -827.02498 0 801600 -827.03316 -827.03316 -223.59633 -230.96433 -235.35272 -204.47194 -827.03316 0 801700 -827.03333 -827.03333 -3.6407554 -2.6579482 -7.1412878 -1.1230302 -827.03333 0 801800 -827.03334 -827.03334 -1.1133883 -2.5915965 0.20722814 -0.95579665 -827.03334 0 801900 -827.03334 -827.03334 -0.50265361 -0.37602515 -1.1464607 0.014525063 -827.03334 0 802000 -827.03334 -827.03334 0.011692245 -0.0048501301 0.021288113 0.018638751 -827.03334 0 802100 -827.03334 -827.03334 0.027214378 0.022110728 0.022293885 0.037238522 -827.03334 0 802200 -827.03334 -827.03334 0.00023745827 0.00022001485 -6.8039068e-05 0.00056039904 -827.03334 0 802300 -827.03334 -827.03334 -0.00011213275 -0.00018236833 -3.9678404e-05 -0.00011435151 -827.03334 0 802361 -827.03334 -827.03334 1.8957656e-09 6.5345333e-09 2.4021447e-08 -2.4868683e-08 -827.03334 0 Loop time of 1.2087 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 = -827.024981181 -827.033337636 -827.033337636 Force two-norm initial, final = 3.44426 5.17017e-11 Force max component initial, final = 3.17223 2.92051e-11 Final line search alpha, max atom move = 1 2.92051e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93389 | 0.93389 | 0.93389 | 0.0 | 77.26 Neigh | 0.12813 | 0.12813 | 0.12813 | 0.0 | 10.60 Comm | 0.043733 | 0.043733 | 0.043733 | 0.0 | 3.62 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.06 Other | | 0.1021 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 141 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802361 -826.89125 -826.89125 609.10106 -377.07053 429.25621 1775.1175 -826.89125 0 802400 -826.89472 -826.89472 -128.69989 29.787749 -339.6331 -76.25433 -826.89472 0 802500 -826.89497 -826.89497 15.409216 9.8673021 43.340765 -6.9804206 -826.89497 0 802600 -826.89498 -826.89498 -2.5486627 -2.6342838 1.983901 -6.9956053 -826.89498 0 802700 -826.89498 -826.89498 -1.1504075 -1.6872213 -0.95094356 -0.8130576 -826.89498 0 802800 -826.89498 -826.89498 -0.0053190588 -0.0058340883 -0.0048042866 -0.0053188014 -826.89498 0 802900 -826.89498 -826.89498 0.00042600188 0.0024134649 -0.00094669537 -0.00018876387 -826.89498 0 802940 -826.89498 -826.89498 2.4126924e-05 1.0296463e-05 2.4760747e-05 3.7323561e-05 -826.89498 0 Loop time of 0.86243 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 = -826.89125415 -826.89497818 -826.89497818 Force two-norm initial, final = 2.27099 5.7995e-08 Force max component initial, final = 2.08509 4.38403e-08 Final line search alpha, max atom move = 1 4.38403e-08 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65683 | 0.65683 | 0.65683 | 0.0 | 76.16 Neigh | 0.10077 | 0.10077 | 0.10077 | 0.0 | 11.68 Comm | 0.031611 | 0.031611 | 0.031611 | 0.0 | 3.67 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.06 Other | | 0.07259 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 109 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 : 802940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802940 -826.82659 -826.82659 310.75708 -154.4884 210.11501 876.64464 -826.82659 0 803000 -826.82747 -826.82747 -13.781342 -15.866195 -12.902399 -12.575432 -826.82747 0 803100 -826.8275 -826.8275 -5.0420496 4.1592041 -7.4438318 -11.841521 -826.8275 0 803200 -826.8275 -826.8275 1.4720273 0.43618311 1.5861943 2.3937045 -826.8275 0 803300 -826.8275 -826.8275 0.40483626 -0.10523539 0.98025288 0.33949129 -826.8275 0 803400 -826.8275 -826.8275 -0.17738846 -1.0710249 0.0039043947 0.53495508 -826.8275 0 803500 -826.8275 -826.8275 -0.037238387 -0.0083379646 -0.11912664 0.015749442 -826.8275 0 803600 -826.8275 -826.8275 -0.010007725 -0.00587048 -0.031548739 0.007396043 -826.8275 0 803684 -826.8275 -826.8275 -0.00030881512 0.008046321 0.003026372 -0.011999138 -826.8275 0 Loop time of 1.05472 on 1 procs for 744 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 = -826.826592466 -826.827503937 -826.827503937 Force two-norm initial, final = 1.11371 1.7886e-05 Force max component initial, final = 1.02985 1.40961e-05 Final line search alpha, max atom move = 1 1.40961e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84141 | 0.84141 | 0.84141 | 0.0 | 79.78 Neigh | 0.081333 | 0.081333 | 0.081333 | 0.0 | 7.71 Comm | 0.037727 | 0.037727 | 0.037727 | 0.0 | 3.58 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.07 Other | | 0.09341 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 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 : 803684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803684 -826.83137 -826.83137 -14.482429 7.660726 -8.8906817 -42.217332 -826.83137 0 803700 -826.83137 -826.83137 -0.10218822 -0.016698027 0.10574031 -0.39560695 -826.83137 0 803800 -826.83137 -826.83137 0.19545788 -0.39655219 0.0162547 0.96667114 -826.83137 0 803900 -826.83137 -826.83137 0.031880209 -0.069212766 -0.024259007 0.1891124 -826.83137 0 804000 -826.83137 -826.83137 -0.035050185 -0.10925568 0.070959899 -0.066854777 -826.83137 0 804100 -826.83137 -826.83137 0.0003276078 -0.0032953847 0.0003548231 0.003923385 -826.83137 0 804200 -826.83137 -826.83137 8.029895e-05 0.001347332 -0.00022500104 -0.00088143407 -826.83137 0 804300 -826.83137 -826.83137 1.4265138e-05 0.00011902897 -4.4518823e-05 -3.1714737e-05 -826.83137 0 804400 -826.83137 -826.83137 -7.195212e-07 -1.6234111e-06 -9.2814795e-07 3.9299546e-07 -826.83137 0 804500 -826.83137 -826.83137 -3.6473821e-08 -1.9676086e-08 -6.0705211e-09 -8.3674855e-08 -826.83137 0 804547 -826.83137 -826.83137 -7.7285438e-10 -3.0092097e-09 -2.1790989e-09 2.8697454e-09 -826.83137 0 Loop time of 1.12694 on 1 procs for 863 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 = -826.831367202 -826.831369121 -826.831369121 Force two-norm initial, final = 0.0530694 1.09035e-11 Force max component initial, final = 0.0495986 3.53533e-12 Final line search alpha, max atom move = 1 3.53533e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9684 | 0.9684 | 0.9684 | 0.0 | 85.93 Neigh | 0.010886 | 0.010886 | 0.010886 | 0.0 | 0.97 Comm | 0.038869 | 0.038869 | 0.038869 | 0.0 | 3.45 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.07 Other | | 0.1078 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804547 -826.9059 -826.9059 -326.58351 179.8186 -211.0134 -948.55574 -826.9059 0 804600 -826.90692 -826.90692 15.890734 -36.353976 38.488856 45.537323 -826.90692 0 804700 -826.90697 -826.90697 -1.9725057 7.6424145 -5.1409806 -8.4189509 -826.90697 0 804800 -826.90697 -826.90697 1.6460296 0.87421171 2.6207663 1.4431109 -826.90697 0 804900 -826.90697 -826.90697 -0.2964944 -2.9852967 2.6687512 -0.57293765 -826.90697 0 805000 -826.90697 -826.90697 -0.01439252 -0.038272306 -0.036618346 0.031713094 -826.90697 0 805009 -826.90697 -826.90697 -0.010427944 -0.075669726 -0.060063067 0.10444896 -826.90697 0 Loop time of 0.726519 on 1 procs for 462 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 = -826.905899486 -826.906969795 -826.906969795 Force two-norm initial, final = 1.20178 0.000170057 Force max component initial, final = 1.1144 0.000122711 Final line search alpha, max atom move = 1 0.000122711 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51609 | 0.51609 | 0.51609 | 0.0 | 71.04 Neigh | 0.12481 | 0.12481 | 0.12481 | 0.0 | 17.18 Comm | 0.027651 | 0.027651 | 0.027651 | 0.0 | 3.81 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.06 Other | | 0.05747 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 138 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 : 805009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805009 -827.04953 -827.04953 -618.7107 358.05042 -436.32322 -1777.8593 -827.04953 0 805100 -827.05345 -827.05345 35.814276 -7.9363411 0.92487142 114.4543 -827.05345 0 805200 -827.05347 -827.05347 -3.3146035 -1.0067072 -6.3545023 -2.582601 -827.05347 0 805300 -827.05347 -827.05347 0.35074533 1.0136274 -0.56161273 0.60022129 -827.05347 0 805400 -827.05347 -827.05347 -0.0088561077 0.033204118 -0.007725685 -0.052046756 -827.05347 0 805500 -827.05347 -827.05347 -4.2021131e-05 2.4961563e-05 0.00033328282 -0.00048430778 -827.05347 0 805600 -827.05347 -827.05347 -1.8541308e-05 -1.3302358e-06 -6.7389015e-05 1.3095327e-05 -827.05347 0 805693 -827.05347 -827.05347 7.1166302e-07 8.9316443e-07 5.2945621e-07 7.1236844e-07 -827.05347 0 Loop time of 0.969236 on 1 procs for 684 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.049531873 -827.053473091 -827.053473091 Force two-norm initial, final = 2.27031 1.50686e-09 Force max component initial, final = 2.08855 1.04908e-09 Final line search alpha, max atom move = 1 1.04908e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76472 | 0.76472 | 0.76472 | 0.0 | 78.90 Neigh | 0.08443 | 0.08443 | 0.08443 | 0.0 | 8.71 Comm | 0.034511 | 0.034511 | 0.034511 | 0.0 | 3.56 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.06 Other | | 0.08483 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 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 : 805693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805693 -827.25879 -827.25879 -896.88834 495.66481 -634.71634 -2551.6135 -827.25879 0 805700 -827.26446 -827.26446 5.6193282 -98.090701 -45.347468 160.29615 -827.26446 0 805800 -827.26704 -827.26704 12.750998 27.831991 -3.3334989 13.754501 -827.26704 0 805900 -827.26708 -827.26708 2.8941364 1.3442709 3.1752838 4.1628545 -827.26708 0 806000 -827.26708 -827.26708 5.2623901 -1.6131948 -2.2885646 19.68893 -827.26708 0 806100 -827.26708 -827.26708 0.11331211 -0.018673354 0.20866896 0.14994071 -827.26708 0 806200 -827.26708 -827.26708 0.045319837 0.077331568 0.091206315 -0.032578372 -827.26708 0 806300 -827.26708 -827.26708 0.042844621 0.06055172 -0.071444621 0.13942677 -827.26708 0 806400 -827.26708 -827.26708 -0.26707325 -0.14755716 0.0039348815 -0.65759746 -827.26708 0 806500 -827.26708 -827.26708 -0.0019546521 -0.0021211739 -0.0017994152 -0.0019433673 -827.26708 0 806600 -827.26708 -827.26708 -1.8508979e-06 5.6376337e-05 -5.7631415e-05 -4.2976154e-06 -827.26708 0 806700 -827.26708 -827.26708 -1.387924e-07 3.8717164e-07 -8.2415426e-07 2.0605423e-08 -827.26708 0 806800 -827.26708 -827.26708 6.5105324e-08 9.4384048e-08 2.8753159e-08 7.2178765e-08 -827.26708 0 806874 -827.26708 -827.26708 -1.278812e-08 -2.6305935e-09 -1.5819569e-08 -1.9914198e-08 -827.26708 0 Loop time of 1.65911 on 1 procs for 1181 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 = -827.258788469 -827.267081797 -827.267081797 Force two-norm initial, final = 3.25738 3.98039e-11 Force max component initial, final = 2.99712 2.33917e-11 Final line search alpha, max atom move = 1 2.33917e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3076 | 1.3076 | 1.3076 | 0.0 | 78.81 Neigh | 0.14583 | 0.14583 | 0.14583 | 0.0 | 8.79 Comm | 0.059893 | 0.059893 | 0.059893 | 0.0 | 3.61 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.06 Other | | 0.1445 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806874 -827.52685 -827.52685 -1128.9991 657.311 -836.30451 -3208.0037 -827.52685 0 806900 -827.53927 -827.53927 -191.70249 -28.185706 68.248889 -615.17066 -827.53927 0 807000 -827.54023 -827.54023 -15.543783 -36.70685 9.9018413 -19.82634 -827.54023 0 807100 -827.54025 -827.54025 0.20415077 -1.0393633 2.142208 -0.49039241 -827.54025 0 807200 -827.54025 -827.54025 -0.4446273 -0.88065356 -1.0422345 0.58900615 -827.54025 0 807300 -827.54025 -827.54025 0.077163326 0.05815082 0.096163906 0.077175253 -827.54025 0 807400 -827.54025 -827.54025 0.036201576 0.017233806 0.0900899 0.0012810228 -827.54025 0 807500 -827.54025 -827.54025 0.0019926697 0.002021756 -0.011180587 0.01513684 -827.54025 0 807600 -827.54025 -827.54025 0.002102281 -0.0036297464 -0.010504718 0.020441307 -827.54025 0 807700 -827.54025 -827.54025 -1.1865992e-05 -9.9182167e-05 8.5287266e-06 5.5055464e-05 -827.54025 0 807800 -827.54025 -827.54025 -9.2879677e-07 -3.791441e-06 -1.9263307e-06 2.9313815e-06 -827.54025 0 807841 -827.54025 -827.54025 -1.3240483e-07 -3.6315531e-07 -1.4511268e-08 -1.9547913e-08 -827.54025 0 Loop time of 1.3881 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.526848708 -827.540247937 -827.540247937 Force two-norm initial, final = 4.11414 4.75637e-10 Force max component initial, final = 3.7674 4.26346e-10 Final line search alpha, max atom move = 1 4.26346e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0722 | 1.0722 | 1.0722 | 0.0 | 77.24 Neigh | 0.14642 | 0.14642 | 0.14642 | 0.0 | 10.55 Comm | 0.050376 | 0.050376 | 0.050376 | 0.0 | 3.63 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.118 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807841 -827.8411 -827.8411 -1319.1479 788.79137 -1043.2668 -3702.9681 -827.8411 0 807900 -827.85855 -827.85855 322.03712 -104.62567 -59.711704 1130.4487 -827.85855 0 808000 -827.85918 -827.85918 -3.8978618 -2.2352439 -0.64583631 -8.8125051 -827.85918 0 808100 -827.85919 -827.85919 -7.9532334 -9.6311117 -4.6003309 -9.6282577 -827.85919 0 808200 -827.85919 -827.85919 0.21696563 0.19067629 1.3542653 -0.89404469 -827.85919 0 808300 -827.85919 -827.85919 0.23342401 0.54545469 0.16650402 -0.011686692 -827.85919 0 808400 -827.85919 -827.85919 0.056383533 0.11294945 0.092550163 -0.036349012 -827.85919 0 808500 -827.85919 -827.85919 -0.023413782 -0.20650955 0.036608838 0.09965937 -827.85919 0 808600 -827.85919 -827.85919 -0.00020679616 -0.002445876 0.012506896 -0.010681408 -827.85919 0 808700 -827.85919 -827.85919 0.00035077174 -0.006575612 -0.0031843189 0.010812246 -827.85919 0 808800 -827.85919 -827.85919 1.0663087e-05 0.00016016319 0.0002226579 -0.00035083184 -827.85919 0 808900 -827.85919 -827.85919 4.7284193e-06 4.259906e-05 0.0001829215 -0.0002113353 -827.85919 0 809000 -827.85919 -827.85919 -1.2099428e-08 1.6662047e-08 -4.919492e-08 -3.7654102e-09 -827.85919 0 809069 -827.85919 -827.85919 -1.0337495e-08 -2.5667768e-09 -1.3676043e-08 -1.4769664e-08 -827.85919 0 Loop time of 1.73777 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.841095556 -827.859192563 -827.859192563 Force two-norm initial, final = 4.77764 2.59999e-11 Force max component initial, final = 4.34762 1.73417e-11 Final line search alpha, max atom move = 1 1.73417e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3712 | 1.3712 | 1.3712 | 0.0 | 78.91 Neigh | 0.15182 | 0.15182 | 0.15182 | 0.0 | 8.74 Comm | 0.062301 | 0.062301 | 0.062301 | 0.0 | 3.59 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.06 Other | | 0.151 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 167 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 : 809069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809069 -828.17764 -828.17764 -1357.5006 986.05896 -1207.5176 -3851.0432 -828.17764 0 809100 -828.19636 -828.19636 -612.75345 -584.99588 -727.8163 -525.44817 -828.19636 0 809200 -828.19772 -828.19772 -1.8927473 -20.172043 23.688177 -9.1943756 -828.19772 0 809300 -828.19774 -828.19774 -3.4086384 -13.319284 -0.301206 3.394575 -828.19774 0 809400 -828.19774 -828.19774 1.1499453 2.2719478 2.0547288 -0.87684074 -828.19774 0 809500 -828.19774 -828.19774 -0.015529674 0.020847684 -0.019465691 -0.047971014 -828.19774 0 809600 -828.19774 -828.19774 -0.0026250013 -0.0029815032 -0.0037592586 -0.0011342421 -828.19774 0 809700 -828.19774 -828.19774 -0.00015141154 -0.00069439732 -0.00014949495 0.00038965765 -828.19774 0 809752 -828.19774 -828.19774 -4.6487024e-05 -2.6955766e-05 -4.766571e-05 -6.4839596e-05 -828.19774 0 Loop time of 0.995577 on 1 procs for 683 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 = -828.177643472 -828.197740232 -828.197740232 Force two-norm initial, final = 5.05184 1.12376e-07 Force max component initial, final = 4.5202 7.61106e-08 Final line search alpha, max atom move = 1 7.61106e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76257 | 0.76257 | 0.76257 | 0.0 | 76.60 Neigh | 0.11144 | 0.11144 | 0.11144 | 0.0 | 11.19 Comm | 0.036676 | 0.036676 | 0.036676 | 0.0 | 3.68 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.06 Other | | 0.08413 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 809752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809752 -828.49425 -828.49425 -1271.8344 1138.9009 -1345.5909 -3608.8131 -828.49425 0 809800 -828.51109 -828.51109 -4.1643807 0.91636191 -5.149671 -8.2598331 -828.51109 0 809900 -828.51176 -828.51176 -46.80736 -89.91402 -38.547997 -11.960062 -828.51176 0 810000 -828.51178 -828.51178 2.9752584 2.2318272 2.6665263 4.0274217 -828.51178 0 810100 -828.51179 -828.51179 -0.31668028 0.24735031 -1.5637627 0.36637158 -828.51179 0 810200 -828.51179 -828.51179 -0.26397281 -0.080683842 -0.53404035 -0.17719425 -828.51179 0 810300 -828.51179 -828.51179 -0.07398051 -0.2716075 0.017346565 0.032319402 -828.51179 0 810400 -828.51179 -828.51179 -0.066604314 -0.1201193 -0.06091478 -0.018778857 -828.51179 0 810500 -828.51179 -828.51179 -0.0076924873 -0.0054083835 -0.042370833 0.024701755 -828.51179 0 810600 -828.51179 -828.51179 4.799034e-05 5.1897827e-05 -0.00020569918 0.00029777237 -828.51179 0 810700 -828.51179 -828.51179 -5.2241456e-07 -1.3736746e-06 2.4847014e-07 -4.4203926e-07 -828.51179 0 810788 -828.51179 -828.51179 -1.1720704e-08 -9.9113517e-09 5.8422983e-09 -3.1093059e-08 -828.51179 0 Loop time of 1.50338 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.494249008 -828.511785921 -828.511785921 Force two-norm initial, final = 4.87055 6.03244e-11 Force max component initial, final = 4.2347 3.6488e-11 Final line search alpha, max atom move = 1 3.6488e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 76.59 Neigh | 0.16736 | 0.16736 | 0.16736 | 0.0 | 11.13 Comm | 0.055429 | 0.055429 | 0.055429 | 0.0 | 3.69 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.07 Other | | 0.1279 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 184 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810788 -828.72854 -828.72854 -898.48932 1296.8085 -1405.4038 -2586.8726 -828.72854 0 810800 -828.73626 -828.73626 -81.819681 25.182277 -119.05715 -151.58417 -828.73626 0 810900 -828.73792 -828.73792 -16.901543 25.035799 -13.937733 -61.802694 -828.73792 0 811000 -828.73793 -828.73793 4.0812573 6.9024619 5.9729911 -0.63168107 -828.73793 0 811100 -828.73793 -828.73793 1.0450678 2.2987763 0.3433911 0.49303598 -828.73793 0 811200 -828.73793 -828.73793 0.73706435 0.91929348 0.4428919 0.84900766 -828.73793 0 811300 -828.73793 -828.73793 -0.0076558622 -0.36330663 0.86949077 -0.52915172 -828.73793 0 811400 -828.73793 -828.73793 -0.027502107 -0.12859077 -0.013465057 0.059549501 -828.73793 0 811500 -828.73793 -828.73793 0.028589919 0.28193218 -0.33782688 0.14166446 -828.73793 0 811600 -828.73793 -828.73793 -0.0035989292 -0.0036878875 -0.009171195 0.0020622951 -828.73793 0 811700 -828.73793 -828.73793 -5.4587502e-06 1.226504e-05 -2.5473799e-05 -3.1674921e-06 -828.73793 0 811800 -828.73793 -828.73793 4.1180064e-06 6.507715e-06 4.7163827e-06 1.1299215e-06 -828.73793 0 811900 -828.73793 -828.73793 -5.921656e-08 -5.3301376e-08 -9.1241296e-08 -3.3107009e-08 -828.73793 0 811936 -828.73793 -828.73793 -1.8687847e-08 -4.3657836e-08 -3.9020152e-09 -8.5036892e-09 -828.73793 0 Loop time of 1.59511 on 1 procs for 1148 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 = -828.728542178 -828.737934958 -828.737934958 Force two-norm initial, final = 3.87999 6.72565e-11 Force max component initial, final = 3.03474 5.11961e-11 Final line search alpha, max atom move = 1 5.11961e-11 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2798 | 1.2798 | 1.2798 | 0.0 | 80.23 Neigh | 0.11344 | 0.11344 | 0.11344 | 0.0 | 7.11 Comm | 0.057523 | 0.057523 | 0.057523 | 0.0 | 3.61 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0010209 | 0.0010209 | 0.0010209 | 0.0 | 0.06 Other | | 0.143 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811936 -828.80189 -828.80189 -227.75631 1408.2686 -1352.1985 -739.33903 -828.80189 0 812000 -828.80301 -828.80301 -16.133526 2.621189 -29.829148 -21.192619 -828.80301 0 812100 -828.80303 -828.80303 1.4807399 0.50512947 1.214298 2.7227924 -828.80303 0 812200 -828.80303 -828.80303 0.43922884 0.10301681 0.48754515 0.72712457 -828.80303 0 812300 -828.80303 -828.80303 -0.17839681 -0.23574824 -0.058080349 -0.24136185 -828.80303 0 812400 -828.80303 -828.80303 -0.019102415 -0.046658542 -0.007158604 -0.0034900991 -828.80303 0 812462 -828.80303 -828.80303 -0.0010074591 0.0026950588 -0.0037924036 -0.0019250327 -828.80303 0 Loop time of 0.750169 on 1 procs for 526 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 = -828.80189037 -828.803028006 -828.803028006 Force two-norm initial, final = 2.46432 2.0965e-05 Force max component initial, final = 1.6518 4.44883e-06 Final line search alpha, max atom move = 1 4.44883e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58707 | 0.58707 | 0.58707 | 0.0 | 78.26 Neigh | 0.070288 | 0.070288 | 0.070288 | 0.0 | 9.37 Comm | 0.027136 | 0.027136 | 0.027136 | 0.0 | 3.62 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.06 Other | | 0.06513 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 812462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812462 -828.64962 -828.64962 656.191 1402.3507 -1174.462 1740.6844 -828.64962 0 812500 -828.65343 -828.65343 -73.146639 -12.736113 -262.54369 55.839881 -828.65343 0 812600 -828.65364 -828.65364 -1.780312 6.444613 -5.8184165 -5.9671324 -828.65364 0 812700 -828.65366 -828.65366 1.8990984 0.88403099 1.5168336 3.2964308 -828.65366 0 812800 -828.65366 -828.65366 -0.18201039 -0.16641195 -0.078611584 -0.30100764 -828.65366 0 812900 -828.65366 -828.65366 -0.093966718 -0.338847 0.1946732 -0.13772635 -828.65366 0 813000 -828.65366 -828.65366 -0.070247585 -0.21062474 0.13774997 -0.13786798 -828.65366 0 813100 -828.65366 -828.65366 -0.03873029 0.079276091 -0.043457423 -0.15200954 -828.65366 0 813200 -828.65366 -828.65366 -0.00092835414 0.015572587 0.012380085 -0.030737734 -828.65366 0 813271 -828.65366 -828.65366 3.6157073e-05 0.00036760711 0.00053203047 -0.00079116637 -828.65366 0 Loop time of 1.13242 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.649621176 -828.6536564 -828.6536564 Force two-norm initial, final = 3.02383 5.12077e-06 Force max component initial, final = 2.04161 1.07779e-06 Final line search alpha, max atom move = 1 1.07779e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.902 | 0.902 | 0.902 | 0.0 | 79.65 Neigh | 0.090302 | 0.090302 | 0.090302 | 0.0 | 7.97 Comm | 0.040345 | 0.040345 | 0.040345 | 0.0 | 3.56 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.06 Other | | 0.09892 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 100 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 : 813271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813271 -828.26363 -828.26363 1639.5872 1254.3057 -886.06585 4550.5216 -828.26363 0 813300 -828.28643 -828.28643 12.02886 30.413837 125.85024 -120.1775 -828.28643 0 813400 -828.28832 -828.28832 85.118492 108.50017 14.766341 132.08897 -828.28832 0 813500 -828.28838 -828.28838 6.7937273 38.036895 6.7782864 -24.434 -828.28838 0 813600 -828.28839 -828.28839 1.4780095 -1.9821981 1.6981456 4.718081 -828.28839 0 813700 -828.28839 -828.28839 -0.41700275 -0.28549049 -0.44197197 -0.52354578 -828.28839 0 813800 -828.28839 -828.28839 -0.023074567 -0.040850396 -0.17451276 0.14613945 -828.28839 0 813900 -828.28839 -828.28839 0.10730955 0.21812193 -0.061285824 0.16509255 -828.28839 0 814000 -828.28839 -828.28839 -0.099232134 -0.093509463 -0.14174076 -0.062446177 -828.28839 0 814100 -828.28839 -828.28839 -0.022693414 0.031326902 -0.11668405 0.017276908 -828.28839 0 814200 -828.28839 -828.28839 0.026522056 0.13693655 0.064337595 -0.12170798 -828.28839 0 814300 -828.28839 -828.28839 0.021379878 0.016198653 0.023028215 0.024912767 -828.28839 0 814400 -828.28839 -828.28839 0.0077205763 0.040705059 -0.0085313828 -0.0090119476 -828.28839 0 814500 -828.28839 -828.28839 2.1838747e-05 6.5302506e-05 0.00062579825 -0.00062558452 -828.28839 0 814600 -828.28839 -828.28839 8.566089e-07 5.8545183e-06 4.2268178e-06 -7.5115094e-06 -828.28839 0 814667 -828.28839 -828.28839 -2.7179097e-07 -2.6686217e-08 -4.5429181e-07 -3.3439489e-07 -828.28839 0 Loop time of 1.98763 on 1 procs for 1396 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.263632398 -828.288393993 -828.288393993 Force two-norm initial, final = 5.85376 8.22676e-10 Force max component initial, final = 5.33782 5.33104e-10 Final line search alpha, max atom move = 1 5.33104e-10 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5576 | 1.5576 | 1.5576 | 0.0 | 78.36 Neigh | 0.18563 | 0.18563 | 0.18563 | 0.0 | 9.34 Comm | 0.071653 | 0.071653 | 0.071653 | 0.0 | 3.60 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.02 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.06 Other | | 0.1713 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 205 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814667 -827.70682 -827.70682 2467.3426 995.88187 -561.59679 6967.7428 -827.70682 0 814700 -827.75779 -827.75779 -147.96699 40.956794 -446.37756 -38.480206 -827.75779 0 814800 -827.7609 -827.7609 -105.7821 -257.76003 34.002491 -93.588772 -827.7609 0 814900 -827.76115 -827.76115 -0.98565605 -1.4253753 0.17471529 -1.7063081 -827.76115 0 815000 -827.76115 -827.76115 -18.691999 -13.20723 -11.063473 -31.805294 -827.76115 0 815100 -827.76115 -827.76115 0.8977081 -2.1611644 1.0390813 3.8152074 -827.76115 0 815200 -827.76115 -827.76115 0.45815217 1.0703283 -0.23316727 0.53729545 -827.76115 0 815300 -827.76115 -827.76115 -0.18129383 -0.32909471 -0.14126118 -0.073525612 -827.76115 0 815400 -827.76115 -827.76115 0.12353572 0.19002165 0.11803985 0.062545659 -827.76115 0 815500 -827.76115 -827.76115 -0.011391345 -0.017185608 -0.0083951999 -0.0085932274 -827.76115 0 815600 -827.76115 -827.76115 -2.5566323e-05 -0.00012681364 -1.7905152e-05 6.8019823e-05 -827.76115 0 815700 -827.76115 -827.76115 5.6221761e-05 0.00012901057 -0.0004579745 0.00049762921 -827.76115 0 815761 -827.76115 -827.76115 4.0129798e-05 4.2524152e-05 4.1428897e-05 3.6436345e-05 -827.76115 0 Loop time of 1.60474 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.706819601 -827.761153977 -827.761153977 Force two-norm initial, final = 8.62724 8.54543e-08 Force max component initial, final = 8.17563 4.99207e-08 Final line search alpha, max atom move = 1 4.99207e-08 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2146 | 1.2146 | 1.2146 | 0.0 | 75.69 Neigh | 0.19515 | 0.19515 | 0.19515 | 0.0 | 12.16 Comm | 0.059218 | 0.059218 | 0.059218 | 0.0 | 3.69 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.06 Other | | 0.1346 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 215 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815761 -827.0737 -827.0737 2908.4871 594.56533 -303.92077 8434.8166 -827.0737 0 815800 -827.1458 -827.1458 -42.403182 -99.717104 135.44845 -162.94089 -827.1458 0 815900 -827.14984 -827.14984 52.004324 54.682309 241.02741 -139.69675 -827.14984 0 816000 -827.1499 -827.1499 -2.1707425 -20.636409 2.3341944 11.789987 -827.1499 0 816100 -827.14991 -827.14991 -4.3202467 -3.8774418 -1.8049061 -7.2783921 -827.14991 0 816200 -827.14991 -827.14991 -1.6564414 -0.0046624551 -1.5438402 -3.4208214 -827.14991 0 816300 -827.14991 -827.14991 0.038570861 0.19024746 0.18472073 -0.2592556 -827.14991 0 816400 -827.14991 -827.14991 0.12909495 0.42122437 -0.043695264 0.0097557334 -827.14991 0 816500 -827.14991 -827.14991 -0.006180233 -0.018995027 0.027001943 -0.026547615 -827.14991 0 816600 -827.14991 -827.14991 -1.1551322e-06 -3.1558513e-06 2.8762573e-05 -2.9072119e-05 -827.14991 0 816610 -827.14991 -827.14991 3.0483647e-06 -1.3746666e-05 -6.7101084e-06 2.9601868e-05 -827.14991 0 Loop time of 1.28433 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 = -827.073703382 -827.149913197 -827.149913197 Force two-norm initial, final = 10.3425 4.4462e-08 Force max component initial, final = 9.90142 3.47457e-08 Final line search alpha, max atom move = 1 3.47457e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94054 | 0.94054 | 0.94054 | 0.0 | 73.23 Neigh | 0.19107 | 0.19107 | 0.19107 | 0.0 | 14.88 Comm | 0.048168 | 0.048168 | 0.048168 | 0.0 | 3.75 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.1036 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816610 -826.43856 -826.43856 3022.126 209.64838 -124.15635 8980.8859 -826.43856 0 816700 -826.5213 -826.5213 -119.55883 -131.32644 -79.556221 -147.79384 -826.5213 0 816800 -826.52224 -826.52224 -0.22028985 1.8381373 2.1630483 -4.6620552 -826.52224 0 816900 -826.52225 -826.52225 9.41288 11.626316 -0.35921642 16.971541 -826.52225 0 817000 -826.52226 -826.52226 -1.0056065 -0.73807308 -1.3815149 -0.89723148 -826.52226 0 817100 -826.52226 -826.52226 -0.15460718 -0.20101197 0.26041672 -0.52322631 -826.52226 0 817200 -826.52226 -826.52226 -0.18122461 -0.31859825 -0.20068554 -0.024390039 -826.52226 0 817300 -826.52226 -826.52226 -0.041640135 -0.05452264 0.066150858 -0.13654862 -826.52226 0 817400 -826.52226 -826.52226 -0.0051261701 -0.0069386114 -0.0025180022 -0.0059218968 -826.52226 0 817500 -826.52226 -826.52226 -4.990937e-06 8.8133454e-05 -0.00022543727 0.000122331 -826.52226 0 817600 -826.52226 -826.52226 -6.8124314e-07 2.6509252e-06 5.2657925e-06 -9.9604471e-06 -826.52226 0 817636 -826.52226 -826.52226 -1.5761755e-07 -2.6779877e-07 -9.029962e-08 -1.1475426e-07 -826.52226 0 Loop time of 1.49697 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.438558306 -826.522258615 -826.522258615 Force two-norm initial, final = 10.977 4.15739e-10 Force max component initial, final = 10.548 3.14748e-10 Final line search alpha, max atom move = 1 3.14748e-10 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 75.52 Neigh | 0.1853 | 0.1853 | 0.1853 | 0.0 | 12.38 Comm | 0.055169 | 0.055169 | 0.055169 | 0.0 | 3.69 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.06 Other | | 0.1249 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 205 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817636 -825.84619 -825.84619 2891.0831 -71.761796 -35.333305 8780.3444 -825.84619 0 817700 -825.92299 -825.92299 15.724027 -38.320877 294.95841 -209.46545 -825.92299 0 817800 -825.9249 -825.9249 8.4383139 1.8761616 16.045946 7.3928342 -825.9249 0 817900 -825.92494 -825.92494 -2.7711664 -3.2162018 -2.7596782 -2.3376193 -825.92494 0 818000 -825.92494 -825.92494 0.51369706 1.2410132 -2.255325 2.555403 -825.92494 0 818100 -825.92494 -825.92494 -0.0233139 -0.12041103 -0.21961071 0.27008004 -825.92494 0 818200 -825.92494 -825.92494 -0.018340491 0.050583238 0.01405805 -0.11966276 -825.92494 0 818300 -825.92494 -825.92494 -0.012968393 0.034566001 0.010010152 -0.083481332 -825.92494 0 818400 -825.92494 -825.92494 -0.0011326544 0.0013378666 -0.0017644183 -0.0029714115 -825.92494 0 818500 -825.92494 -825.92494 -3.6708999e-06 8.7241219e-07 8.360258e-06 -2.024537e-05 -825.92494 0 818600 -825.92494 -825.92494 -4.3741107e-09 1.072397e-07 -7.0469933e-08 -4.9892097e-08 -825.92494 0 818667 -825.92494 -825.92494 7.9379735e-09 6.4777777e-09 9.3580096e-09 7.9781332e-09 -825.92494 0 Loop time of 1.4399 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.84619005 -825.924944667 -825.924944667 Force two-norm initial, final = 10.7238 3.8913e-11 Force max component initial, final = 10.3185 1.1003e-11 Final line search alpha, max atom move = 1 1.1003e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1337 | 1.1337 | 1.1337 | 0.0 | 78.73 Neigh | 0.12615 | 0.12615 | 0.12615 | 0.0 | 8.76 Comm | 0.052918 | 0.052918 | 0.052918 | 0.0 | 3.68 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.06 Other | | 0.126 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 140 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 : 818667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818667 -825.31544 -825.31544 2660.0359 -226.88929 35.643107 8171.3537 -825.31544 0 818700 -825.37839 -825.37839 -144.5087 91.387231 -463.75527 -61.158071 -825.37839 0 818800 -825.38275 -825.38275 -68.818772 -160.89856 13.590752 -59.148506 -825.38275 0 818900 -825.38281 -825.38281 1.299447 -2.685911 8.8296867 -2.2454347 -825.38281 0 819000 -825.38282 -825.38282 1.743117 0.75220622 -4.2772247 8.7543695 -825.38282 0 819100 -825.38282 -825.38282 -0.040932295 -0.014861032 -0.071308732 -0.036627121 -825.38282 0 819200 -825.38282 -825.38282 -0.00036502012 -0.00043984104 -0.00027384935 -0.00038136998 -825.38282 0 819300 -825.38282 -825.38282 -1.327412e-07 -4.8617067e-07 4.8155449e-07 -3.9360742e-07 -825.38282 0 819400 -825.38282 -825.38282 1.1165344e-09 7.496157e-09 4.9613334e-09 -9.1078872e-09 -825.38282 0 819417 -825.38282 -825.38282 -8.974292e-09 -7.5300245e-09 -8.6760223e-09 -1.0716829e-08 -825.38282 0 Loop time of 1.11325 on 1 procs for 750 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 = -825.315440793 -825.382821851 -825.382821851 Force two-norm initial, final = 9.9758 4.75726e-11 Force max component initial, final = 9.60832 1.31968e-11 Final line search alpha, max atom move = 1 1.31968e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82651 | 0.82651 | 0.82651 | 0.0 | 74.24 Neigh | 0.15292 | 0.15292 | 0.15292 | 0.0 | 13.74 Comm | 0.041312 | 0.041312 | 0.041312 | 0.0 | 3.71 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.09164 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 168 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 : 819417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819417 -825.2764 -825.2764 484.91587 118.28834 -141.4569 1477.9162 -825.2764 0 819500 -825.2788 -825.2788 1.7990556 -28.749367 40.083719 -5.9371855 -825.2788 0 819600 -825.27885 -825.27885 -0.35362119 0.70362547 -0.89271117 -0.87177786 -825.27885 0 819700 -825.27885 -825.27885 0.25551544 -1.0666386 0.48670062 1.3464843 -825.27885 0 819800 -825.27885 -825.27885 -0.13794715 -0.13488233 -0.1458915 -0.1330676 -825.27885 0 819900 -825.27885 -825.27885 0.00017537937 0.0097260573 -0.014980877 0.0057809576 -825.27885 0 820000 -825.27885 -825.27885 -0.0002952054 -0.00079360726 -0.00090869075 0.00081668182 -825.27885 0 820100 -825.27885 -825.27885 0.0044156442 0.0063147566 0.0054053684 0.0015268076 -825.27885 0 820200 -825.27885 -825.27885 -2.5649753e-07 -3.7654558e-07 3.5030379e-07 -7.4325079e-07 -825.27885 0 820300 -825.27885 -825.27885 -1.1496755e-08 -1.9518534e-08 -3.2741191e-08 1.776946e-08 -825.27885 0 820316 -825.27885 -825.27885 8.6788685e-09 8.9537657e-09 -2.0469752e-10 1.7287537e-08 -825.27885 0 Loop time of 1.24838 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.276400964 -825.278848087 -825.278848087 Force two-norm initial, final = 1.81537 3.26725e-11 Force max component initial, final = 1.73877 2.03387e-11 Final line search alpha, max atom move = 1 2.03387e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99887 | 0.99887 | 0.99887 | 0.0 | 80.01 Neigh | 0.092582 | 0.092582 | 0.092582 | 0.0 | 7.42 Comm | 0.045029 | 0.045029 | 0.045029 | 0.0 | 3.61 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1109 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820316 -824.74988 -824.74988 2374.0202 -270.39587 33.160246 7359.2962 -824.74988 0 820400 -824.80341 -824.80341 -81.773923 -222.76807 -108.57272 86.019012 -824.80341 0 820500 -824.80408 -824.80408 6.1701293 7.3834354 2.1628002 8.9641521 -824.80408 0 820600 -824.80411 -824.80411 1.9743762 6.5851591 2.331961 -2.9939915 -824.80411 0 820700 -824.80411 -824.80411 -0.020728738 0.65403448 -0.43015919 -0.2860615 -824.80411 0 820800 -824.80411 -824.80411 -0.24888693 -0.32399624 -0.36346269 -0.059201864 -824.80411 0 820900 -824.80411 -824.80411 0.22432102 0.58626354 0.014512298 0.072187214 -824.80411 0 821000 -824.80411 -824.80411 -0.016902006 0.0070593486 -0.1764267 0.11866133 -824.80411 0 821100 -824.80411 -824.80411 0.0017967284 0.0022167067 -0.016682988 0.019856466 -824.80411 0 821200 -824.80411 -824.80411 0.00010337439 -0.00026056887 6.0132791e-06 0.00056467875 -824.80411 0 821300 -824.80411 -824.80411 6.5103088e-07 -8.8690716e-06 6.3122844e-06 4.5098799e-06 -824.80411 0 821400 -824.80411 -824.80411 1.1575512e-08 1.4154702e-07 -9.8077231e-08 -8.7432473e-09 -824.80411 0 821440 -824.80411 -824.80411 4.0820317e-08 4.025682e-08 5.9787986e-08 2.2416146e-08 -824.80411 0 Loop time of 1.59901 on 1 procs for 1124 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 = -824.749879287 -824.804114797 -824.804114797 Force two-norm initial, final = 8.97966 9.77753e-11 Force max component initial, final = 8.65919 7.03806e-11 Final line search alpha, max atom move = 1 7.03806e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 77.76 Neigh | 0.16171 | 0.16171 | 0.16171 | 0.0 | 10.11 Comm | 0.057504 | 0.057504 | 0.057504 | 0.0 | 3.60 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.06 Other | | 0.1353 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 180 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821440 -824.36084 -824.36084 1989.7433 -365.44326 39.256976 6295.4161 -824.36084 0 821500 -824.39966 -824.39966 -172.53992 -231.10592 111.44058 -397.95442 -824.39966 0 821600 -824.40095 -824.40095 0.60287179 -18.784104 17.775014 2.817705 -824.40095 0 821700 -824.40098 -824.40098 -2.8391839 -1.6151626 -10.771935 3.869546 -824.40098 0 821800 -824.40098 -824.40098 0.13048255 0.022610155 0.22963354 0.13920397 -824.40098 0 821900 -824.40098 -824.40098 0.29813421 0.41625748 -0.35618894 0.83433409 -824.40098 0 822000 -824.40098 -824.40098 0.015340049 -0.084682643 0.32081446 -0.19011167 -824.40098 0 822100 -824.40098 -824.40098 -0.00072839812 0.0034592959 -0.010186243 0.0045417532 -824.40098 0 822200 -824.40098 -824.40098 -0.00020599468 -0.0014096867 -0.0011655289 0.0019572315 -824.40098 0 822300 -824.40098 -824.40098 -1.7458753e-08 -3.3560422e-08 3.7754706e-09 -2.2591308e-08 -824.40098 0 822351 -824.40098 -824.40098 -8.8121203e-09 -2.309892e-09 3.9599514e-10 -2.4522464e-08 -824.40098 0 Loop time of 1.32035 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.360839315 -824.400983478 -824.400983478 Force two-norm initial, final = 7.68804 3.2791e-11 Force max component initial, final = 7.41119 2.88685e-11 Final line search alpha, max atom move = 1 2.88685e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 76.26 Neigh | 0.15413 | 0.15413 | 0.15413 | 0.0 | 11.67 Comm | 0.048172 | 0.048172 | 0.048172 | 0.0 | 3.65 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.06 Other | | 0.1102 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822351 -824.03945 -824.03945 1645.8099 -376.67219 66.981732 5247.1201 -824.03945 0 822400 -824.06618 -824.06618 -105.27838 33.107144 -149.76168 -199.18061 -824.06618 0 822500 -824.06759 -824.06759 -33.273052 34.25121 -19.647845 -114.42252 -824.06759 0 822600 -824.06762 -824.06762 2.8454889 2.2905597 -0.21127578 6.4571828 -824.06762 0 822700 -824.06762 -824.06762 -0.36330237 0.48910239 -1.1034378 -0.47557172 -824.06762 0 822800 -824.06762 -824.06762 0.072551382 0.39708663 -1.216836 1.0374035 -824.06762 0 822900 -824.06762 -824.06762 0.2769926 -0.087235656 0.81806868 0.10014476 -824.06762 0 822910 -824.06762 -824.06762 0.43063405 0.40730163 0.18933093 0.69526958 -824.06762 0 Loop time of 0.881927 on 1 procs for 559 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 = -824.039454289 -824.067619307 -824.067619307 Force two-norm initial, final = 6.41168 0.00104823 Force max component initial, final = 6.17985 0.000818861 Final line search alpha, max atom move = 1 0.000818861 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61591 | 0.61591 | 0.61591 | 0.0 | 69.84 Neigh | 0.16398 | 0.16398 | 0.16398 | 0.0 | 18.59 Comm | 0.033604 | 0.033604 | 0.033604 | 0.0 | 3.81 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.06 Other | | 0.06781 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 182 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 822910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822910 -823.78256 -823.78256 1316.0498 -324.75782 54.010249 4218.8971 -823.78256 0 823000 -823.80084 -823.80084 -10.300817 23.784398 -47.154094 -7.5327547 -823.80084 0 823100 -823.80096 -823.80096 2.7639602 1.7626998 -1.3692628 7.8984435 -823.80096 0 823200 -823.80097 -823.80097 -1.0368217 -1.4142382 -2.5964038 0.90017692 -823.80097 0 823300 -823.80097 -823.80097 -0.024432443 0.80608546 -1.0925215 0.21313872 -823.80097 0 823400 -823.80097 -823.80097 -0.060694431 0.0033394236 -0.061632057 -0.12379066 -823.80097 0 823500 -823.80097 -823.80097 0.011696732 0.0068478647 0.020524282 0.0077180493 -823.80097 0 823600 -823.80097 -823.80097 -1.4296663e-05 0.00045313159 -0.00053182815 3.5806577e-05 -823.80097 0 823700 -823.80097 -823.80097 1.4418836e-07 3.7811876e-07 2.6220019e-07 -2.0775388e-07 -823.80097 0 823800 -823.80097 -823.80097 4.0108681e-07 8.6605307e-10 7.8502288e-07 4.1737151e-07 -823.80097 0 823900 -823.80097 -823.80097 8.3580857e-09 -3.730511e-08 5.1351425e-09 5.7244224e-08 -823.80097 0 823911 -823.80097 -823.80097 -1.8720156e-08 -5.0518243e-09 -1.1150801e-07 6.0399361e-08 -823.80097 0 Loop time of 1.4426 on 1 procs for 1001 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 = -823.782558131 -823.800968657 -823.800968657 Force two-norm initial, final = 5.15549 1.56926e-10 Force max component initial, final = 4.97074 1.31417e-10 Final line search alpha, max atom move = 1 1.31417e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 76.73 Neigh | 0.16046 | 0.16046 | 0.16046 | 0.0 | 11.12 Comm | 0.052309 | 0.052309 | 0.052309 | 0.0 | 3.63 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1218 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 178 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823911 -823.58723 -823.58723 978.46854 -313.85498 54.746046 3194.5146 -823.58723 0 824000 -823.59782 -823.59782 -1.2030415 84.730134 35.024482 -123.36374 -823.59782 0 824100 -823.59799 -823.59799 -8.096657 -14.087052 0.72272716 -10.925646 -823.59799 0 824200 -823.59799 -823.59799 -0.86007972 -2.1177702 3.2520445 -3.7145135 -823.59799 0 824300 -823.59799 -823.59799 0.17059812 0.18589386 0.38520874 -0.059308251 -823.59799 0 824400 -823.59799 -823.59799 0.091417818 0.1589202 -0.014627292 0.12996054 -823.59799 0 824439 -823.59799 -823.59799 -0.023116378 -0.048786347 -0.025572056 0.0050092673 -823.59799 0 Loop time of 0.803443 on 1 procs for 528 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 = -823.587227115 -823.597990637 -823.597990637 Force two-norm initial, final = 3.91118 0.000109779 Force max component initial, final = 3.76499 5.75139e-05 Final line search alpha, max atom move = 1 5.75139e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58415 | 0.58415 | 0.58415 | 0.0 | 72.71 Neigh | 0.12441 | 0.12441 | 0.12441 | 0.0 | 15.48 Comm | 0.029773 | 0.029773 | 0.029773 | 0.0 | 3.71 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.05 Other | | 0.06458 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 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 : 824439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824439 -823.4507 -823.4507 674.48183 -211.55937 3.6736331 2231.3312 -823.4507 0 824500 -823.45581 -823.45581 -57.783145 21.537425 -62.275477 -132.61138 -823.45581 0 824600 -823.45601 -823.45601 -3.4522149 -3.9428025 -2.7374062 -3.6764362 -823.45601 0 824700 -823.45602 -823.45602 -0.17697056 -0.32111808 -0.34455622 0.13476261 -823.45602 0 824800 -823.45602 -823.45602 0.80779305 1.0343781 0.6458969 0.74310412 -823.45602 0 824858 -823.45602 -823.45602 -0.0060348763 -0.007326531 -0.0060524595 -0.0047256384 -823.45602 0 Loop time of 0.651275 on 1 procs for 419 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 = -823.450699889 -823.456017279 -823.456017279 Force two-norm initial, final = 2.73005 3.37135e-05 Force max component initial, final = 2.63044 8.63857e-06 Final line search alpha, max atom move = 1 8.63857e-06 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46195 | 0.46195 | 0.46195 | 0.0 | 70.93 Neigh | 0.11328 | 0.11328 | 0.11328 | 0.0 | 17.39 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 3.78 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.05 Other | | 0.05096 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824858 -823.37077 -823.37077 396.3937 -117.85233 17.393618 1289.6398 -823.37077 0 824900 -823.37248 -823.37248 -48.791725 -33.767768 -57.064107 -55.5433 -823.37248 0 825000 -823.3726 -823.3726 20.801961 18.142737 35.875441 8.3877052 -823.3726 0 825100 -823.3726 -823.3726 0.6227676 0.55765531 0.67418101 0.63646647 -823.3726 0 825200 -823.3726 -823.3726 -0.37538341 -0.18281496 -0.52882039 -0.41451488 -823.3726 0 825300 -823.3726 -823.3726 0.0056921649 0.0088379147 0.0016366409 0.0066019392 -823.3726 0 825400 -823.3726 -823.3726 4.9820166e-05 5.7559908e-05 3.9489656e-05 5.2410934e-05 -823.3726 0 825500 -823.3726 -823.3726 5.6764097e-06 3.0356996e-06 6.5895993e-06 7.4039303e-06 -823.3726 0 825576 -823.3726 -823.3726 -8.8820208e-08 -2.1274647e-07 7.6243405e-08 -1.2995756e-07 -823.3726 0 Loop time of 1.03338 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.370766616 -823.372601436 -823.372601436 Force two-norm initial, final = 1.5782 3.34091e-10 Force max component initial, final = 1.52057 2.50869e-10 Final line search alpha, max atom move = 1 2.50869e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79335 | 0.79335 | 0.79335 | 0.0 | 76.77 Neigh | 0.11344 | 0.11344 | 0.11344 | 0.0 | 10.98 Comm | 0.038162 | 0.038162 | 0.038162 | 0.0 | 3.69 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.06 Other | | 0.08766 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825576 -823.34671 -823.34671 140.142 4.4360781 22.964042 393.02586 -823.34671 0 825600 -823.34687 -823.34687 69.949438 41.583991 97.889036 70.375286 -823.34687 0 825700 -823.34689 -823.34689 -0.47269162 -3.2600242 0.12303854 1.7189108 -823.34689 0 825800 -823.34689 -823.34689 -1.0880733 -0.22380528 -2.2583669 -0.78204788 -823.34689 0 825900 -823.34689 -823.34689 0.02084701 -0.33709066 -0.11747163 0.51710331 -823.34689 0 826000 -823.34689 -823.34689 0.18794538 0.14277767 0.2655849 0.15547356 -823.34689 0 826100 -823.34689 -823.34689 -0.045646561 -0.066225451 -0.040897444 -0.029816789 -823.34689 0 826200 -823.34689 -823.34689 0.00011327296 0.0023828147 0.03695103 -0.038994026 -823.34689 0 826300 -823.34689 -823.34689 -0.0011333035 -0.032043954 0.023457394 0.0051866495 -823.34689 0 826400 -823.34689 -823.34689 -3.4019395e-06 -2.8186804e-05 7.2412844e-06 1.0739702e-05 -823.34689 0 826490 -823.34689 -823.34689 -3.153245e-08 1.4455526e-08 -4.1348554e-09 -1.0491802e-07 -823.34689 0 Loop time of 1.23875 on 1 procs for 914 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 = -823.346713886 -823.346892024 -823.346892024 Force two-norm initial, final = 0.480376 1.35189e-10 Force max component initial, final = 0.463451 1.23719e-10 Final line search alpha, max atom move = 1 1.23719e-10 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0206 | 1.0206 | 1.0206 | 0.0 | 82.39 Neigh | 0.061839 | 0.061839 | 0.061839 | 0.0 | 4.99 Comm | 0.043343 | 0.043343 | 0.043343 | 0.0 | 3.50 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.06 Other | | 0.112 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59360 ave 59360 max 59360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59360 Ave neighs/atom = 511.724 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826490 -823.37831 -823.37831 -141.96226 45.57718 -16.546809 -454.91716 -823.37831 0 826500 -823.37849 -823.37849 -184.18278 -377.51874 -139.52237 -35.507234 -823.37849 0 826600 -823.37855 -823.37855 -4.7081122 -0.34978056 -9.9325873 -3.8419688 -823.37855 0 826700 -823.37855 -823.37855 -0.019237251 -0.017395928 -0.10072374 0.060407916 -823.37855 0 826800 -823.37855 -823.37855 -0.032235145 -0.095597335 0.052667767 -0.053775866 -823.37855 0 826900 -823.37855 -823.37855 -0.027146393 0.036167793 -0.073208937 -0.044398036 -823.37855 0 827000 -823.37855 -823.37855 -0.00070912324 -0.00093533845 -0.0014363793 0.00024434805 -823.37855 0 827100 -823.37855 -823.37855 -1.6282855e-05 -1.8910183e-05 -1.540467e-05 -1.4533711e-05 -823.37855 0 827200 -823.37855 -823.37855 2.0924527e-07 1.9712347e-06 -1.7804076e-06 4.3690872e-07 -823.37855 0 827300 -823.37855 -823.37855 -5.840131e-08 1.5763819e-07 -2.2396942e-08 -3.1044518e-07 -823.37855 0 827321 -823.37855 -823.37855 -1.0399402e-09 -1.9244422e-08 2.1412016e-08 -5.2874147e-09 -823.37855 0 Loop time of 1.12298 on 1 procs for 831 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 = -823.37830508 -823.378553307 -823.378553307 Force two-norm initial, final = 0.55871 7.04638e-11 Force max component initial, final = 0.536451 2.52488e-11 Final line search alpha, max atom move = 1 2.52488e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9216 | 0.9216 | 0.9216 | 0.0 | 82.07 Neigh | 0.061366 | 0.061366 | 0.061366 | 0.0 | 5.46 Comm | 0.039188 | 0.039188 | 0.039188 | 0.0 | 3.49 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.09992 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59355 ave 59355 max 59355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59355 Ave neighs/atom = 511.681 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 : 827321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827321 -823.4654 -823.4654 -411.61506 119.13867 -19.693221 -1334.2906 -823.4654 0 827400 -823.4674 -823.4674 -18.457262 -29.839946 -13.702196 -11.829645 -823.4674 0 827500 -823.46743 -823.46743 -6.0435315 -10.957477 -12.631237 5.4581202 -823.46743 0 827600 -823.46743 -823.46743 0.080554826 -0.15415977 -0.67812998 1.0739542 -823.46743 0 827700 -823.46743 -823.46743 0.4339141 1.2332103 0.73493611 -0.66640412 -823.46743 0 827800 -823.46743 -823.46743 -0.0074459629 -0.0064290016 -0.014188923 -0.0017199644 -823.46743 0 827900 -823.46743 -823.46743 0.0010192106 0.0020548512 0.00097106082 3.1719959e-05 -823.46743 0 828000 -823.46743 -823.46743 -0.00022092699 9.8424447e-05 -0.0014036952 0.00064248977 -823.46743 0 828100 -823.46743 -823.46743 2.6224372e-08 1.9447974e-06 1.3119543e-06 -3.1780786e-06 -823.46743 0 828124 -823.46743 -823.46743 8.8013333e-09 3.8101418e-08 -4.4470495e-09 -7.2503689e-09 -823.46743 0 Loop time of 1.1259 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 = -823.465396737 -823.467430597 -823.467430597 Force two-norm initial, final = 1.63138 1.14019e-10 Force max component initial, final = 1.57337 4.49233e-11 Final line search alpha, max atom move = 1 4.49233e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89095 | 0.89095 | 0.89095 | 0.0 | 79.13 Neigh | 0.097435 | 0.097435 | 0.097435 | 0.0 | 8.65 Comm | 0.039905 | 0.039905 | 0.039905 | 0.0 | 3.54 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.06 Other | | 0.09679 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59345 ave 59345 max 59345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59345 Ave neighs/atom = 511.595 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 : 828124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828124 -823.60945 -823.60945 -667.04726 187.85527 -16.572842 -2172.4242 -823.60945 0 828200 -823.61478 -823.61478 -73.879776 233.47358 -176.63671 -278.4762 -823.61478 0 828300 -823.61495 -823.61495 2.6863993 12.295598 -2.199101 -2.0372995 -823.61495 0 828400 -823.61495 -823.61495 -1.7750761 -5.2425747 -2.0751213 1.9924675 -823.61495 0 828500 -823.61495 -823.61495 0.17194398 0.14134466 -0.45054396 0.82503124 -823.61495 0 828600 -823.61495 -823.61495 0.30791087 0.50487941 0.55437904 -0.13552584 -823.61495 0 828700 -823.61495 -823.61495 0.019261028 0.0404956 0.0028687957 0.014418689 -823.61495 0 828800 -823.61495 -823.61495 0.0031824961 0.0035895933 0.0029753688 0.0029825261 -823.61495 0 828835 -823.61495 -823.61495 0.0012919007 0.0023089761 0.0011611072 0.00040561865 -823.61495 0 Loop time of 1.05312 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.609448647 -823.614949855 -823.614949855 Force two-norm initial, final = 2.65554 1.74642e-05 Force max component initial, final = 2.5614 3.24631e-06 Final line search alpha, max atom move = 1 3.24631e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7889 | 0.7889 | 0.7889 | 0.0 | 74.91 Neigh | 0.13896 | 0.13896 | 0.13896 | 0.0 | 13.20 Comm | 0.038526 | 0.038526 | 0.038526 | 0.0 | 3.66 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.06 Other | | 0.08597 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 154 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 : 828835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828835 -823.81272 -823.81272 -933.17192 246.4737 -46.313024 -2999.6764 -823.81272 0 828900 -823.82315 -823.82315 16.909358 21.347278 13.939124 15.441673 -823.82315 0 829000 -823.8234 -823.8234 -12.455182 -66.960829 55.476973 -25.881689 -823.8234 0 829100 -823.82343 -823.82343 -0.04194971 -2.9980409 8.3613162 -5.4891244 -823.82343 0 829200 -823.82343 -823.82343 -4.1085363 -6.2733982 -6.7708929 0.71868223 -823.82343 0 829300 -823.82343 -823.82343 0.067582505 -0.7840922 0.58433071 0.40250901 -823.82343 0 829400 -823.82343 -823.82343 -0.01498333 -0.70573616 -0.003762956 0.66454912 -823.82343 0 829500 -823.82343 -823.82343 0.1823286 -0.25668423 0.77741398 0.026256039 -823.82343 0 829600 -823.82343 -823.82343 0.015563377 0.15792719 -0.088397849 -0.022839212 -823.82343 0 829665 -823.82343 -823.82343 0.020522174 0.073056115 -0.081258756 0.069769162 -823.82343 0 Loop time of 1.21762 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 = -823.812721194 -823.823428107 -823.823428107 Force two-norm initial, final = 3.66619 0.000157273 Force max component initial, final = 3.53615 9.57698e-05 Final line search alpha, max atom move = 1 9.57698e-05 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92358 | 0.92358 | 0.92358 | 0.0 | 75.85 Neigh | 0.14809 | 0.14809 | 0.14809 | 0.0 | 12.16 Comm | 0.044205 | 0.044205 | 0.044205 | 0.0 | 3.63 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.1009 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 163 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829665 -824.07817 -824.07817 -1177.278 297.93113 -41.676033 -3788.0891 -824.07817 0 829700 -824.09437 -824.09437 35.309536 -74.2159 241.11648 -60.971977 -824.09437 0 829800 -824.09568 -824.09568 15.868822 -1.180483 137.72103 -88.934083 -824.09568 0 829900 -824.09575 -824.09575 1.3230392 10.706919 -0.35216863 -6.3856326 -824.09575 0 830000 -824.09575 -824.09575 -0.75590314 0.98366686 -1.5923565 -1.6590198 -824.09575 0 830100 -824.09576 -824.09576 -0.084929285 -0.15240423 -0.13284616 0.030462533 -824.09576 0 830200 -824.09576 -824.09576 -0.035722791 -0.12321389 -0.21747152 0.23351704 -824.09576 0 830300 -824.09576 -824.09576 0.047811248 0.059574074 0.062729784 0.021129886 -824.09576 0 830400 -824.09576 -824.09576 -0.0039994519 -0.030813335 0.015777421 0.0030375581 -824.09576 0 830500 -824.09576 -824.09576 -3.3963281e-05 0.00045048705 -0.00058359731 3.1220416e-05 -824.09576 0 830536 -824.09576 -824.09576 -0.00023833798 -0.00030242713 -0.00015741803 -0.00025516878 -824.09576 0 Loop time of 1.27998 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.07816743 -824.095755075 -824.095755075 Force two-norm initial, final = 4.63065 5.06841e-07 Force max component initial, final = 4.46444 3.56301e-07 Final line search alpha, max atom move = 1 3.56301e-07 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9657 | 0.9657 | 0.9657 | 0.0 | 75.45 Neigh | 0.1614 | 0.1614 | 0.1614 | 0.0 | 12.61 Comm | 0.046618 | 0.046618 | 0.046618 | 0.0 | 3.64 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.06 Other | | 0.1053 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 178 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830536 -824.40872 -824.40872 -1461.3436 289.48651 -62.824006 -4610.6932 -824.40872 0 830600 -824.4343 -824.4343 25.143492 10.963791 -10.156908 74.623595 -824.4343 0 830700 -824.43512 -824.43512 -44.952024 -51.771821 34.759189 -117.84344 -824.43512 0 830800 -824.43513 -824.43513 -1.5421061 1.20653 -1.6868323 -4.146016 -824.43513 0 830900 -824.43513 -824.43513 -0.38003164 0.073683267 -0.5092484 -0.70452978 -824.43513 0 831000 -824.43513 -824.43513 1.3468674 -0.090310488 3.7533727 0.37753992 -824.43513 0 831100 -824.43513 -824.43513 0.20358526 0.38128332 0.75488391 -0.52541144 -824.43513 0 831200 -824.43513 -824.43513 0.20561105 0.12037748 0.068305336 0.42815033 -824.43513 0 831300 -824.43513 -824.43513 -0.00014170108 -0.013086632 0.0060838895 0.0065776394 -824.43513 0 831400 -824.43513 -824.43513 -7.336012e-06 -3.3423348e-05 6.4042916e-05 -5.2627603e-05 -824.43513 0 831500 -824.43513 -824.43513 -5.9636143e-08 -1.0112943e-07 1.3269178e-07 -2.1047078e-07 -824.43513 0 831541 -824.43513 -824.43513 2.0021187e-08 2.5830913e-08 -6.6232356e-09 4.0855883e-08 -824.43513 0 Loop time of 1.47237 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.408715324 -824.435130237 -824.435130237 Force two-norm initial, final = 5.6294 6.362e-11 Force max component initial, final = 5.4322 4.81352e-11 Final line search alpha, max atom move = 1 4.81352e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 75.99 Neigh | 0.17621 | 0.17621 | 0.17621 | 0.0 | 11.97 Comm | 0.053884 | 0.053884 | 0.053884 | 0.0 | 3.66 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.06 Other | | 0.1224 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831541 -824.80744 -824.80744 -1715.3891 285.77306 -53.202785 -5378.7375 -824.80744 0 831600 -824.84256 -824.84256 -70.242438 -253.01404 45.601714 -3.3149856 -824.84256 0 831700 -824.84416 -824.84416 3.161382 10.787839 4.1517888 -5.4554824 -824.84416 0 831800 -824.84425 -824.84425 -0.74415454 -1.8481194 -0.9156931 0.53134893 -824.84425 0 831900 -824.84426 -824.84426 -1.6771001 -3.6366184 1.1606767 -2.5553587 -824.84426 0 832000 -824.84426 -824.84426 -0.2598005 -0.047421872 -0.19301883 -0.5389608 -824.84426 0 832100 -824.84426 -824.84426 -1.0702811 -0.53428826 -0.1468573 -2.5296977 -824.84426 0 832200 -824.84426 -824.84426 -0.33951224 -0.32923143 -0.74803638 0.05873108 -824.84426 0 832300 -824.84426 -824.84426 -0.44067898 -0.53675257 0.30716592 -1.0924503 -824.84426 0 832400 -824.84426 -824.84426 -0.029458966 -0.26325733 0.10439326 0.070487169 -824.84426 0 832414 -824.84426 -824.84426 0.039491363 0.02021256 0.046275059 0.051986471 -824.84426 0 Loop time of 1.30498 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.807440236 -824.844258256 -824.844258256 Force two-norm initial, final = 6.56505 0.000134681 Force max component initial, final = 6.33462 6.12255e-05 Final line search alpha, max atom move = 1 6.12255e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96737 | 0.96737 | 0.96737 | 0.0 | 74.13 Neigh | 0.18169 | 0.18169 | 0.18169 | 0.0 | 13.92 Comm | 0.0482 | 0.0482 | 0.0482 | 0.0 | 3.69 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.06 Other | | 0.1068 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 200 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832414 -825.27618 -825.27618 -1967.7332 237.69863 -42.642155 -6098.256 -825.27618 0 832500 -825.32359 -825.32359 127.43586 500.94443 -297.50855 178.87169 -825.32359 0 832600 -825.32463 -825.32463 -4.4939654 -11.25582 3.7489166 -5.9749932 -825.32463 0 832700 -825.32465 -825.32465 8.7286143 30.516013 2.6435994 -6.9737692 -825.32465 0 832800 -825.32465 -825.32465 0.0098799885 -0.0068466409 -0.012860628 0.049347235 -825.32465 0 832900 -825.32465 -825.32465 0.0045426209 0.011892959 0.00068459143 0.0010503118 -825.32465 0 833000 -825.32465 -825.32465 0.0056199228 0.0050068324 0.0065148299 0.0053381062 -825.32465 0 833100 -825.32465 -825.32465 0.001225329 0.0039916235 -0.0021991695 0.0018835332 -825.32465 0 833200 -825.32465 -825.32465 7.2175315e-05 8.2769036e-05 6.1336082e-05 7.2420828e-05 -825.32465 0 833279 -825.32465 -825.32465 -9.2640038e-08 -1.3473065e-07 -8.0154499e-08 -6.3034961e-08 -825.32465 0 Loop time of 1.31392 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.276178498 -825.324647178 -825.324647178 Force two-norm initial, final = 7.44088 3.23992e-10 Force max component initial, final = 7.17874 1.58509e-10 Final line search alpha, max atom move = 1 1.58509e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9755 | 0.9755 | 0.9755 | 0.0 | 74.24 Neigh | 0.18144 | 0.18144 | 0.18144 | 0.0 | 13.81 Comm | 0.048551 | 0.048551 | 0.048551 | 0.0 | 3.70 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.06 Other | | 0.1075 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 199 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833279 -825.81435 -825.81435 -2195.6698 158.72373 3.7323569 -6749.4656 -825.81435 0 833300 -825.86557 -825.86557 -1252.7708 -571.58041 -769.02969 -2417.7022 -825.86557 0 833400 -825.87469 -825.87469 26.426029 8.3981968 78.428129 -7.5482385 -825.87469 0 833500 -825.87474 -825.87474 4.7859217 -0.98150108 13.779437 1.559829 -825.87474 0 833600 -825.87475 -825.87475 -0.26709199 1.4768188 -2.5407087 0.26261385 -825.87475 0 833700 -825.87475 -825.87475 -1.802001 -1.8806922 -0.079238898 -3.446072 -825.87475 0 833800 -825.87475 -825.87475 -0.065867223 -0.32986665 0.037229448 0.095035531 -825.87475 0 833900 -825.87475 -825.87475 0.24442697 0.21946349 0.40686394 0.10695348 -825.87475 0 834000 -825.87475 -825.87475 -0.14536869 -0.087133958 -0.20010212 -0.14887 -825.87475 0 834100 -825.87475 -825.87475 0.00096474812 0.0021148256 -0.0021746489 0.0029540676 -825.87475 0 834200 -825.87475 -825.87475 -0.0011971351 -0.0011111452 -0.0013011845 -0.0011790757 -825.87475 0 834300 -825.87475 -825.87475 -9.7542595e-06 0.0001315053 -7.7874862e-05 -8.2893212e-05 -825.87475 0 834357 -825.87475 -825.87475 9.3191548e-08 3.5975043e-07 2.2784608e-07 -3.0802186e-07 -825.87475 0 Loop time of 1.56296 on 1 procs for 1078 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 = -825.814351483 -825.874748501 -825.874748501 Force two-norm initial, final = 8.23265 3.66323e-09 Force max component initial, final = 7.94123 8.31133e-10 Final line search alpha, max atom move = 1 8.31133e-10 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 77.17 Neigh | 0.16895 | 0.16895 | 0.16895 | 0.0 | 10.81 Comm | 0.056435 | 0.056435 | 0.056435 | 0.0 | 3.61 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.06 Other | | 0.1303 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834357 -826.41337 -826.41337 -2406.4962 -17.808887 15.222871 -7216.9027 -826.41337 0 834400 -826.47989 -826.47989 -174.94578 -155.20438 -314.64849 -54.984456 -826.47989 0 834500 -826.48427 -826.48427 -40.548875 -59.285363 -42.895301 -19.465959 -826.48427 0 834600 -826.48431 -826.48431 0.94603764 2.2496055 4.2762849 -3.6877776 -826.48431 0 834700 -826.48431 -826.48431 -10.700409 -3.4600389 -13.222935 -15.418252 -826.48431 0 834800 -826.48432 -826.48432 1.9959616 2.5473914 1.2224814 2.2180121 -826.48432 0 834900 -826.48432 -826.48432 -0.012586292 0.068798225 0.071570836 -0.17812794 -826.48432 0 835000 -826.48432 -826.48432 -0.0045231521 -0.011456468 0.0037382643 -0.005851253 -826.48432 0 835067 -826.48432 -826.48432 -5.9894098e-07 0.00011805571 -0.00014317866 2.3326128e-05 -826.48432 0 Loop time of 1.09571 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.413374258 -826.484315343 -826.484315343 Force two-norm initial, final = 8.80509 2.30092e-07 Force max component initial, final = 8.48645 1.68275e-07 Final line search alpha, max atom move = 1 1.68275e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79277 | 0.79277 | 0.79277 | 0.0 | 72.35 Neigh | 0.17562 | 0.17562 | 0.17562 | 0.0 | 16.03 Comm | 0.040466 | 0.040466 | 0.040466 | 0.0 | 3.69 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.06 Other | | 0.08605 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 193 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835067 -827.05421 -827.05421 -2494.6008 -235.77335 133.62544 -7381.6546 -827.05421 0 835100 -827.12264 -827.12264 -275.99918 -323.40046 -1114.7739 610.17685 -827.12264 0 835200 -827.12969 -827.12969 17.737727 -103.15829 -40.607599 196.97907 -827.12969 0 835300 -827.13013 -827.13013 -6.2703402 7.2794688 -26.393829 0.30333969 -827.13013 0 835400 -827.13014 -827.13014 -4.3619661 -5.693619 -3.873952 -3.5183272 -827.13014 0 835500 -827.13015 -827.13015 -1.7109462 -2.5178021 -1.0484118 -1.5666247 -827.13015 0 835600 -827.13015 -827.13015 -2.3470428 -0.45986794 0.79894043 -7.3802008 -827.13015 0 835668 -827.13015 -827.13015 -0.0078055172 0.010444616 -0.023667058 -0.010194109 -827.13015 0 Loop time of 0.977311 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.054208698 -827.130147337 -827.130147337 Force two-norm initial, final = 9.01881 3.46719e-05 Force max component initial, final = 8.67499 2.77985e-05 Final line search alpha, max atom move = 1 2.77985e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67186 | 0.67186 | 0.67186 | 0.0 | 68.75 Neigh | 0.19421 | 0.19421 | 0.19421 | 0.0 | 19.87 Comm | 0.037203 | 0.037203 | 0.037203 | 0.0 | 3.81 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.06 Other | | 0.07336 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 212 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835668 -827.69755 -827.69755 -2464.4224 -544.02955 280.81389 -7130.0515 -827.69755 0 835700 -827.76321 -827.76321 -377.31759 -582.71741 -1107.1501 557.91474 -827.76321 0 835800 -827.7696 -827.7696 13.579706 18.534892 16.516069 5.6881555 -827.7696 0 835900 -827.76964 -827.76964 -7.299727 -2.1434881 -11.342352 -8.4133412 -827.76964 0 836000 -827.76964 -827.76964 -0.84588922 -0.40928711 -0.24918846 -1.8791921 -827.76964 0 836100 -827.76965 -827.76965 0.018158339 1.1033028 0.071469733 -1.1202975 -827.76965 0 836200 -827.76965 -827.76965 3.4892393e-05 -0.0022711687 -0.0031051821 0.005481028 -827.76965 0 836300 -827.76965 -827.76965 3.7411393e-07 1.0893515e-06 -7.5449518e-06 7.5779422e-06 -827.76965 0 836400 -827.76965 -827.76965 1.1541146e-06 1.5395139e-06 8.41679e-07 1.081151e-06 -827.76965 0 836447 -827.76965 -827.76965 -1.4992059e-08 2.2923774e-09 -2.8227169e-08 -1.9041385e-08 -827.76965 0 Loop time of 1.1875 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.697554882 -827.76964515 -827.76964515 Force two-norm initial, final = 8.74105 4.95627e-11 Force max component initial, final = 8.37433 3.31349e-11 Final line search alpha, max atom move = 1 3.31349e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87137 | 0.87137 | 0.87137 | 0.0 | 73.38 Neigh | 0.17677 | 0.17677 | 0.17677 | 0.0 | 14.89 Comm | 0.044206 | 0.044206 | 0.044206 | 0.0 | 3.72 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.06 Other | | 0.09428 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 194 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836447 -828.28206 -828.28206 -2203.2104 -888.90439 548.52849 -6269.2554 -828.28206 0 836500 -828.33468 -828.33468 -27.622079 38.746339 -127.45453 5.8419532 -828.33468 0 836600 -828.3376 -828.3376 -44.942817 87.875838 -178.23036 -44.47393 -828.3376 0 836700 -828.33763 -828.33763 0.13664172 -4.2758602 0.12794082 4.5578446 -828.33763 0 836800 -828.33764 -828.33764 7.4948447 13.456108 2.1512814 6.8771449 -828.33764 0 836900 -828.33764 -828.33764 0.7702767 0.67707444 1.4445756 0.18918004 -828.33764 0 837000 -828.33764 -828.33764 0.36040963 0.7352189 0.26586459 0.080145385 -828.33764 0 837100 -828.33764 -828.33764 0.18630298 0.046773434 0.40402133 0.10811418 -828.33764 0 837200 -828.33764 -828.33764 -0.047087564 -0.052056775 -0.032113064 -0.057092852 -828.33764 0 837300 -828.33764 -828.33764 -0.19176876 -0.26736654 -0.35991552 0.051975777 -828.33764 0 837400 -828.33764 -828.33764 -0.00062515713 3.4840183e-05 -0.0024762576 0.00056594601 -828.33764 0 837500 -828.33764 -828.33764 9.6200449e-05 0.00014569135 -0.0002096579 0.00035256791 -828.33764 0 837600 -828.33764 -828.33764 -7.2533402e-08 -1.4708945e-06 3.2662049e-07 9.2667384e-07 -828.33764 0 837643 -828.33764 -828.33764 -2.5930699e-08 5.9323848e-08 3.4864584e-08 -1.7198053e-07 -828.33764 0 Loop time of 1.73955 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.282060902 -828.337637513 -828.337637513 Force two-norm initial, final = 7.76018 2.78769e-10 Force max component initial, final = 7.35915 2.019e-10 Final line search alpha, max atom move = 1 2.019e-10 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3535 | 1.3535 | 1.3535 | 0.0 | 77.81 Neigh | 0.17701 | 0.17701 | 0.17701 | 0.0 | 10.18 Comm | 0.061889 | 0.061889 | 0.061889 | 0.0 | 3.56 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.06 Other | | 0.1459 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 194 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837643 -828.72541 -828.72541 -1620.267 -1207.2143 903.89419 -4557.4809 -828.72541 0 837700 -828.75376 -828.75376 14.048023 317.68933 -116.42322 -159.12204 -828.75376 0 837800 -828.75503 -828.75503 -23.75232 0.0092275608 -19.640543 -51.625644 -828.75503 0 837900 -828.75504 -828.75504 2.6060492 1.0777936 4.0104171 2.7299369 -828.75504 0 838000 -828.75505 -828.75505 -1.6540733 -2.1154084 3.5918073 -6.4386187 -828.75505 0 838100 -828.75505 -828.75505 -0.29078581 -0.39619087 -0.64846171 0.17229516 -828.75505 0 838200 -828.75505 -828.75505 -0.011102712 -0.0030219609 0.024600657 -0.054886833 -828.75505 0 838300 -828.75505 -828.75505 -0.04798108 -0.00604811 -0.11200355 -0.025891583 -828.75505 0 838400 -828.75505 -828.75505 -0.019934607 -0.015579716 -0.029186048 -0.015038057 -828.75505 0 838500 -828.75505 -828.75505 -9.4913794e-05 -0.00067217211 -0.00073673566 0.0011241664 -828.75505 0 838600 -828.75505 -828.75505 4.3565483e-06 -7.3299935e-06 9.1635222e-06 1.1236116e-05 -828.75505 0 838700 -828.75505 -828.75505 6.9812152e-07 1.4114906e-06 1.2472775e-06 -5.6440363e-07 -828.75505 0 838800 -828.75505 -828.75505 1.1259025e-07 -1.7754509e-07 2.7028825e-07 2.4502759e-07 -828.75505 0 838806 -828.75505 -828.75505 -6.6012258e-08 -2.383418e-08 -1.2957118e-07 -4.4631415e-08 -828.75505 0 Loop time of 1.67073 on 1 procs for 1163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.725410154 -828.755046443 -828.755046443 Force two-norm initial, final = 5.85313 1.65416e-10 Force max component initial, final = 5.34725 1.51956e-10 Final line search alpha, max atom move = 1 1.51956e-10 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3035 | 1.3035 | 1.3035 | 0.0 | 78.02 Neigh | 0.16608 | 0.16608 | 0.16608 | 0.0 | 9.94 Comm | 0.059368 | 0.059368 | 0.059368 | 0.0 | 3.55 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.1405 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 183 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838806 -828.95444 -828.95444 -914.10104 -1558.8733 1242.8491 -2426.2789 -828.95444 0 838900 -828.96208 -828.96208 -10.109323 -13.334587 -13.568511 -3.4248696 -828.96208 0 839000 -828.96213 -828.96213 -6.7396578 -6.9369386 -1.7625863 -11.519449 -828.96213 0 839100 -828.96213 -828.96213 -0.092541322 0.26182005 -0.20855015 -0.33089386 -828.96213 0 839200 -828.96213 -828.96213 1.2001756 0.38118282 1.1451387 2.0742054 -828.96213 0 839300 -828.96213 -828.96213 -0.015446523 -0.37698446 0.24625617 0.084388726 -828.96213 0 839400 -828.96213 -828.96213 0.0033202086 0.13514434 -0.078907973 -0.046275744 -828.96213 0 839500 -828.96213 -828.96213 -0.091485465 -0.099466289 -0.14593502 -0.029055082 -828.96213 0 839600 -828.96213 -828.96213 -1.1199077e-05 0.00026686081 0.00042508768 -0.00072554572 -828.96213 0 839700 -828.96213 -828.96213 -3.3178898e-05 -9.4867809e-05 1.7418362e-05 -2.2087246e-05 -828.96213 0 839768 -828.96213 -828.96213 2.3620036e-08 4.071726e-08 -2.2511383e-08 5.2654231e-08 -828.96213 0 Loop time of 1.37603 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.954436281 -828.962130925 -828.962130925 Force two-norm initial, final = 3.771 3.47576e-10 Force max component initial, final = 2.84579 6.63272e-11 Final line search alpha, max atom move = 1 6.63272e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0834 | 1.0834 | 1.0834 | 0.0 | 78.73 Neigh | 0.12408 | 0.12408 | 0.12408 | 0.0 | 9.02 Comm | 0.049404 | 0.049404 | 0.049404 | 0.0 | 3.59 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.06 Other | | 0.1182 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839768 -828.94933 -828.94933 38.795081 -1611.2231 1538.5914 189.01698 -828.94933 0 839800 -828.94977 -828.94977 1.6381223 -3.0607592 2.6669697 5.3081563 -828.94977 0 839900 -828.94978 -828.94978 0.93105356 2.1017513 1.4475411 -0.75613176 -828.94978 0 840000 -828.94978 -828.94978 0.016330751 -0.066845661 -0.063165766 0.17900368 -828.94978 0 840100 -828.94978 -828.94978 0.025443454 0.024406687 0.13620665 -0.084282979 -828.94978 0 840183 -828.94978 -828.94978 -0.0013507505 0.0022909538 -0.0095126911 0.0031694859 -828.94978 0 Loop time of 0.585203 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.949333099 -828.949779298 -828.949779298 Force two-norm initial, final = 2.62282 3.1707e-05 Force max component initial, final = 1.88948 1.11533e-05 Final line search alpha, max atom move = 1 1.11533e-05 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46713 | 0.46713 | 0.46713 | 0.0 | 79.82 Neigh | 0.046118 | 0.046118 | 0.046118 | 0.0 | 7.88 Comm | 0.020607 | 0.020607 | 0.020607 | 0.0 | 3.52 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.06 Other | | 0.05089 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840183 -828.75736 -828.75736 793.92828 -1556.3901 1680.366 2257.8089 -828.75736 0 840200 -828.763 -828.763 -949.75166 -1114.1234 -1154.3645 -580.76704 -828.763 0 840300 -828.76415 -828.76415 -0.95430488 -10.223989 -7.2079018 14.568976 -828.76415 0 840400 -828.76416 -828.76416 -1.4775851 -2.9349328 -3.0000359 1.5022134 -828.76416 0 840500 -828.76416 -828.76416 0.75956122 -3.8174272 2.5992909 3.4968199 -828.76416 0 840600 -828.76416 -828.76416 0.30084879 0.39320273 0.084758429 0.4245852 -828.76416 0 840700 -828.76416 -828.76416 -0.030805343 0.048325543 -0.023754317 -0.11698725 -828.76416 0 840800 -828.76416 -828.76416 -0.048538947 -0.11600904 -0.067624408 0.038016604 -828.76416 0 840900 -828.76416 -828.76416 0.0044676379 -0.011749838 0.015269903 0.0098828483 -828.76416 0 841000 -828.76416 -828.76416 0.00031789024 -4.8053577e-05 0.00039976682 0.00060195748 -828.76416 0 841001 -828.76416 -828.76416 -0.00037350279 0.0026064419 0.0024541352 -0.0061810856 -828.76416 0 Loop time of 1.18831 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.757362515 -828.764164837 -828.764164837 Force two-norm initial, final = 3.85464 8.5911e-06 Force max component initial, final = 2.64775 7.24826e-06 Final line search alpha, max atom move = 1 7.24826e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9178 | 0.9178 | 0.9178 | 0.0 | 77.24 Neigh | 0.12658 | 0.12658 | 0.12658 | 0.0 | 10.65 Comm | 0.042835 | 0.042835 | 0.042835 | 0.0 | 3.60 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.06 Other | | 0.1002 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841001 -828.46198 -828.46198 1281.516 -1387.2664 1672.5253 3559.2893 -828.46198 0 841100 -828.47744 -828.47744 -139.00093 23.797315 17.467903 -458.268 -828.47744 0 841200 -828.47753 -828.47753 -3.7758633 -1.611794 -5.4199807 -4.2958153 -828.47753 0 841300 -828.47753 -828.47753 6.8737634 6.0524141 12.782127 1.7867487 -828.47753 0 841400 -828.47753 -828.47753 0.0086436256 0.29088875 -0.023864561 -0.24109332 -828.47753 0 841500 -828.47753 -828.47753 0.050107476 0.14657105 -0.049573614 0.053324996 -828.47753 0 841600 -828.47753 -828.47753 0.10545503 0.098672481 -0.011358138 0.22905075 -828.47753 0 841700 -828.47753 -828.47753 0.019831106 0.14537829 -0.047949484 -0.037935492 -828.47753 0 841713 -828.47753 -828.47753 0.028744559 0.039086072 0.020090398 0.027057208 -828.47753 0 Loop time of 1.05175 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.461983411 -828.477533536 -828.477533536 Force two-norm initial, final = 5.04616 6.205e-05 Force max component initial, final = 4.1746 4.58631e-05 Final line search alpha, max atom move = 1 4.58631e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79776 | 0.79776 | 0.79776 | 0.0 | 75.85 Neigh | 0.12829 | 0.12829 | 0.12829 | 0.0 | 12.20 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 3.60 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.06 Other | | 0.08704 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 142 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 : 841713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841713 -828.1377 -828.1377 1444.5242 -1187.4424 1505.8139 4015.2011 -828.1377 0 841800 -828.15677 -828.15677 17.956621 0.74718806 8.1094001 45.013274 -828.15677 0 841900 -828.15708 -828.15708 -1.8118191 -5.7754765 -1.9152685 2.2552877 -828.15708 0 842000 -828.15708 -828.15708 1.1784736 1.3124853 3.1555118 -0.93257621 -828.15708 0 842100 -828.15708 -828.15708 -0.14648486 -0.31556749 -0.12179567 -0.002091426 -828.15708 0 842200 -828.15708 -828.15708 -0.19588113 0.074228856 -0.72404181 0.062169559 -828.15708 0 842300 -828.15708 -828.15708 -0.44292034 -0.25321908 -0.73690184 -0.33864011 -828.15708 0 842400 -828.15708 -828.15708 -0.31234368 -0.19852959 -0.40114963 -0.33735182 -828.15708 0 842500 -828.15708 -828.15708 0.076666172 0.026936566 0.039989258 0.16307269 -828.15708 0 842600 -828.15708 -828.15708 0.00092064554 -0.00052055915 0.0019760486 0.0013064472 -828.15708 0 842700 -828.15708 -828.15708 -0.00035413342 -0.00034139254 -0.00039851613 -0.00032249159 -828.15708 0 842800 -828.15708 -828.15708 -5.1902275e-08 5.986255e-07 -6.0671186e-07 -1.4762046e-07 -828.15708 0 842900 -828.15708 -828.15708 5.0495102e-08 -1.9204811e-07 -1.4031418e-08 3.5756484e-07 -828.15708 0 842919 -828.15708 -828.15708 -5.0301578e-08 -8.4151423e-08 3.5380243e-08 -1.0213355e-07 -828.15708 0 Loop time of 1.67088 on 1 procs for 1206 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 = -828.137695424 -828.157082083 -828.157082083 Force two-norm initial, final = 5.40367 1.63171e-10 Force max component initial, final = 4.71042 1.19811e-10 Final line search alpha, max atom move = 1 1.19811e-10 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3483 | 1.3483 | 1.3483 | 0.0 | 80.69 Neigh | 0.11744 | 0.11744 | 0.11744 | 0.0 | 7.03 Comm | 0.058693 | 0.058693 | 0.058693 | 0.0 | 3.51 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.06 Other | | 0.1452 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 130 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 : 842919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842919 -827.83231 -827.83231 1390.1664 -970.73922 1264.6942 3876.5442 -827.83231 0 843000 -827.84987 -827.84987 -26.506777 17.156827 -9.8174645 -86.859692 -827.84987 0 843100 -827.85014 -827.85014 9.9470514 15.499986 6.9010977 7.4400711 -827.85014 0 843200 -827.85015 -827.85015 -2.7953149 -4.2382673 -12.349714 8.2020366 -827.85015 0 843300 -827.85016 -827.85016 0.42562517 0.74728484 0.094913406 0.43467727 -827.85016 0 843400 -827.85016 -827.85016 -0.045571953 -0.067844441 -0.063142613 -0.0057288043 -827.85016 0 843500 -827.85016 -827.85016 -0.0069767526 -0.01373052 -0.0081621584 0.00096242097 -827.85016 0 843600 -827.85016 -827.85016 -0.00041631979 -0.00037276588 -0.00084045421 -3.5739269e-05 -827.85016 0 843700 -827.85016 -827.85016 -5.3019355e-08 -1.2363147e-07 6.2585e-09 -4.1685095e-08 -827.85016 0 843752 -827.85016 -827.85016 1.4868669e-08 1.2541363e-08 1.6235757e-08 1.5828887e-08 -827.85016 0 Loop time of 1.22779 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.832314487 -827.850155654 -827.850155654 Force two-norm initial, final = 5.09747 5.02559e-11 Force max component initial, final = 4.54897 1.90557e-11 Final line search alpha, max atom move = 1 1.90557e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93088 | 0.93088 | 0.93088 | 0.0 | 75.82 Neigh | 0.15006 | 0.15006 | 0.15006 | 0.0 | 12.22 Comm | 0.044843 | 0.044843 | 0.044843 | 0.0 | 3.65 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.06 Other | | 0.1011 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 166 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 : 843752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843752 -827.57219 -827.57219 1189.8294 -772.7584 1009.3956 3332.851 -827.57219 0 843800 -827.58459 -827.58459 30.414753 -176.73264 217.34853 50.628362 -827.58459 0 843900 -827.58535 -827.58535 -16.117098 -36.174603 -16.95505 4.7783588 -827.58535 0 844000 -827.58541 -827.58541 -2.6914166 -9.4363837 1.5948514 -0.23271746 -827.58541 0 844100 -827.58541 -827.58541 1.0980903 5.3311681 -2.5445333 0.50763604 -827.58541 0 844200 -827.58541 -827.58541 0.10104759 2.7952661 -0.62821361 -1.8639097 -827.58541 0 844300 -827.58541 -827.58541 -0.017888953 0.029632303 -0.020260389 -0.063038773 -827.58541 0 844400 -827.58541 -827.58541 -0.0068113935 -0.0034167593 -0.0084486532 -0.0085687678 -827.58541 0 844500 -827.58541 -827.58541 4.7991912e-05 5.2217201e-05 5.0831107e-05 4.0927429e-05 -827.58541 0 844600 -827.58541 -827.58541 4.5733456e-08 -1.6684507e-07 -1.8783806e-07 4.918835e-07 -827.58541 0 844649 -827.58541 -827.58541 5.5557134e-09 9.3616777e-09 -9.9762628e-11 7.4052251e-09 -827.58541 0 Loop time of 1.33928 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.572187804 -827.585410247 -827.585410247 Force two-norm initial, final = 4.34159 1.69576e-11 Force max component initial, final = 3.91199 1.09918e-11 Final line search alpha, max atom move = 1 1.09918e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 74.83 Neigh | 0.17826 | 0.17826 | 0.17826 | 0.0 | 13.31 Comm | 0.048858 | 0.048858 | 0.048858 | 0.0 | 3.65 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.06 Other | | 0.109 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 197 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844649 -827.3716 -827.3716 950.14114 -529.03754 768.02323 2611.4377 -827.3716 0 844700 -827.37942 -827.37942 -176.9665 -92.122266 -306.60194 -132.1753 -827.37942 0 844800 -827.37965 -827.37965 -41.148486 5.6462723 -95.894969 -33.196761 -827.37965 0 844900 -827.37966 -827.37966 -1.9579217 0.57870948 -8.463715 2.0112403 -827.37966 0 845000 -827.37966 -827.37966 -0.35663364 -0.4890463 -0.25129812 -0.3295565 -827.37966 0 845100 -827.37966 -827.37966 -0.049800991 -0.043754041 -0.06369742 -0.041951512 -827.37966 0 845200 -827.37966 -827.37966 -0.00093226824 0.00019682275 -0.0073041203 0.0043104928 -827.37966 0 845300 -827.37966 -827.37966 -7.4924555e-07 1.2332297e-05 -2.9068225e-05 1.4488192e-05 -827.37966 0 845318 -827.37966 -827.37966 -1.0390934e-06 -2.3135335e-05 -1.4175251e-06 2.143558e-05 -827.37966 0 Loop time of 0.995904 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.371601457 -827.379664148 -827.379664148 Force two-norm initial, final = 3.3751 4.58554e-08 Force max component initial, final = 3.06593 2.7168e-08 Final line search alpha, max atom move = 1 2.7168e-08 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74684 | 0.74684 | 0.74684 | 0.0 | 74.99 Neigh | 0.1309 | 0.1309 | 0.1309 | 0.0 | 13.14 Comm | 0.036248 | 0.036248 | 0.036248 | 0.0 | 3.64 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.06 Other | | 0.08118 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 145 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 : 845318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845318 -827.23727 -827.23727 609.253 -402.30407 487.32407 1742.739 -827.23727 0 845400 -827.24087 -827.24087 -5.4886105 -3.7412398 -2.0989565 -10.625635 -827.24087 0 845500 -827.24092 -827.24092 -0.25224967 -1.6602673 -0.45356469 1.357083 -827.24092 0 845600 -827.24093 -827.24093 -3.6336757 -6.1447797 -3.1832882 -1.5729593 -827.24093 0 845700 -827.24093 -827.24093 0.40531994 1.0761096 -0.17588318 0.31573344 -827.24093 0 845800 -827.24093 -827.24093 0.068398983 0.024686681 0.060962788 0.11954748 -827.24093 0 845900 -827.24093 -827.24093 -0.020874665 0.0095350989 -0.023333546 -0.048825548 -827.24093 0 846000 -827.24093 -827.24093 -0.0038839928 -0.00880549 -0.00094721882 -0.0018992697 -827.24093 0 846100 -827.24093 -827.24093 -4.0364373e-05 -5.5122808e-05 -5.7911851e-05 -8.0584596e-06 -827.24093 0 846198 -827.24093 -827.24093 4.3276806e-08 3.9026818e-08 -7.427667e-09 9.8231265e-08 -827.24093 0 Loop time of 1.25749 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.237267316 -827.240925803 -827.240925803 Force two-norm initial, final = 2.25639 1.48948e-10 Force max component initial, final = 2.04642 1.15347e-10 Final line search alpha, max atom move = 1 1.15347e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98058 | 0.98058 | 0.98058 | 0.0 | 77.98 Neigh | 0.12354 | 0.12354 | 0.12354 | 0.0 | 9.82 Comm | 0.045224 | 0.045224 | 0.045224 | 0.0 | 3.60 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.1072 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846198 -827.17272 -827.17272 298.27327 -187.36128 231.8228 850.35828 -827.17272 0 846200 -827.17278 -827.17278 13.701782 128.70855 56.366501 -143.9697 -827.17278 0 846300 -827.17358 -827.17358 -28.322063 -25.081141 -27.258885 -32.626164 -827.17358 0 846400 -827.1736 -827.1736 0.81463588 2.3772147 -0.16671704 0.23340997 -827.1736 0 846500 -827.1736 -827.1736 0.17328446 0.17798312 1.197395 -0.85552471 -827.1736 0 846600 -827.1736 -827.1736 0.001000222 0.020591699 -0.04273061 0.025139577 -827.1736 0 846700 -827.1736 -827.1736 -0.00022716853 1.3684488e-05 0.0017377286 -0.0024329187 -827.1736 0 846733 -827.1736 -827.1736 -0.019899651 -0.018424424 -0.016762788 -0.02451174 -827.1736 0 Loop time of 0.802669 on 1 procs for 535 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 = -827.17271943 -827.173597741 -827.173597741 Force two-norm initial, final = 1.09694 4.1368e-05 Force max component initial, final = 0.99866 2.87864e-05 Final line search alpha, max atom move = 1 2.87864e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59834 | 0.59834 | 0.59834 | 0.0 | 74.54 Neigh | 0.10788 | 0.10788 | 0.10788 | 0.0 | 13.44 Comm | 0.030249 | 0.030249 | 0.030249 | 0.0 | 3.77 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.06 Other | | 0.06563 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846733 -827.17846 -827.17846 10.191253 21.101938 30.627798 -21.155978 -827.17846 0 846800 -827.17847 -827.17847 0.014768419 0.053973196 -0.062722358 0.053054418 -827.17847 0 846900 -827.17847 -827.17847 0.00062622647 0.0017415466 -0.00029358117 0.00043071402 -827.17847 0 847000 -827.17847 -827.17847 1.3953621e-05 8.0923924e-06 1.1649217e-05 2.2119252e-05 -827.17847 0 847100 -827.17847 -827.17847 4.6832754e-06 5.4943581e-06 5.8141683e-06 2.7412998e-06 -827.17847 0 847155 -827.17847 -827.17847 1.8115071e-10 -4.6463285e-07 3.5272098e-07 1.1245533e-07 -827.17847 0 Loop time of 0.547257 on 1 procs for 422 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 = -827.178463849 -827.178465718 -827.178465718 Force two-norm initial, final = 0.0523599 8.8956e-10 Force max component initial, final = 0.0359715 5.45698e-10 Final line search alpha, max atom move = 1 5.45698e-10 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46865 | 0.46865 | 0.46865 | 0.0 | 85.64 Neigh | 0.0072002 | 0.0072002 | 0.0072002 | 0.0 | 1.32 Comm | 0.018899 | 0.018899 | 0.018899 | 0.0 | 3.45 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.06 Other | | 0.05208 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 847155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847155 -827.25488 -827.25488 -356.05261 165.52278 -269.42758 -964.25303 -827.25488 0 847200 -827.25591 -827.25591 -14.072572 -5.4873952 -19.97207 -16.758252 -827.25591 0 847300 -827.25598 -827.25598 -0.29591964 0.59468022 -0.62127013 -0.861169 -827.25598 0 847400 -827.25598 -827.25598 -0.33608494 -0.14163569 -0.4454972 -0.42112192 -827.25598 0 847500 -827.25598 -827.25598 -0.25347898 -0.32575302 -0.33118422 -0.10349971 -827.25598 0 847600 -827.25598 -827.25598 -0.00076688397 -0.019551324 0.017039823 0.00021084897 -827.25598 0 847700 -827.25598 -827.25598 0.00085313964 -0.0033679629 0.0021533853 0.0037739965 -827.25598 0 847800 -827.25598 -827.25598 6.45836e-05 2.2054768e-05 0.00011110858 6.0587453e-05 -827.25598 0 847900 -827.25598 -827.25598 -1.4502475e-06 3.8214089e-06 -1.8057153e-06 -6.3664363e-06 -827.25598 0 847943 -827.25598 -827.25598 1.0932143e-08 -5.3392707e-08 -2.2002591e-08 1.0819172e-07 -827.25598 0 Loop time of 1.10124 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.254875287 -827.25597993 -827.25597993 Force two-norm initial, final = 1.23263 2.01889e-10 Force max component initial, final = 1.13249 1.27069e-10 Final line search alpha, max atom move = 1 1.27069e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86808 | 0.86808 | 0.86808 | 0.0 | 78.83 Neigh | 0.097301 | 0.097301 | 0.097301 | 0.0 | 8.84 Comm | 0.039696 | 0.039696 | 0.039696 | 0.0 | 3.60 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.09531 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847943 -827.40058 -827.40058 -614.35919 408.56688 -492.93114 -1758.7133 -827.40058 0 848000 -827.40437 -827.40437 -15.798811 -71.61429 -54.625549 78.843406 -827.40437 0 848100 -827.4045 -827.4045 -12.480395 -6.6125498 -14.582264 -16.246372 -827.4045 0 848200 -827.4045 -827.4045 -0.99275176 -11.901438 0.42144024 8.501742 -827.4045 0 848300 -827.4045 -827.4045 0.10220514 -0.54750792 0.12377102 0.73035232 -827.4045 0 848400 -827.4045 -827.4045 0.004562102 -0.0073491581 0.039012185 -0.017976721 -827.4045 0 848500 -827.4045 -827.4045 0.0025216445 -0.0012286698 0.011924859 -0.003131256 -827.4045 0 848600 -827.4045 -827.4045 0.0031210528 0.0037671321 0.00088423015 0.0047117963 -827.4045 0 848700 -827.4045 -827.4045 2.0884203e-07 4.791892e-06 1.4296898e-06 -5.5950557e-06 -827.4045 0 848768 -827.4045 -827.4045 -9.8257764e-09 2.1507354e-07 -3.5316031e-08 -2.0923484e-07 -827.4045 0 Loop time of 1.20039 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.400575401 -827.404500705 -827.404500705 Force two-norm initial, final = 2.27694 9.29853e-10 Force max component initial, final = 2.06541 2.52538e-10 Final line search alpha, max atom move = 1 2.52538e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91311 | 0.91311 | 0.91311 | 0.0 | 76.07 Neigh | 0.14199 | 0.14199 | 0.14199 | 0.0 | 11.83 Comm | 0.043787 | 0.043787 | 0.043787 | 0.0 | 3.65 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.06 Other | | 0.1006 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 158 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848768 -827.61126 -827.61126 -900.62002 541.69058 -726.62018 -2516.9305 -827.61126 0 848800 -827.61886 -827.61886 -34.317858 -35.519602 -21.867137 -45.566834 -827.61886 0 848900 -827.61941 -827.61941 42.973755 180.8869 46.705163 -98.670803 -827.61941 0 849000 -827.61944 -827.61944 -4.4110532 -4.5192522 -2.0739672 -6.6399403 -827.61944 0 849100 -827.61944 -827.61944 -0.13464093 -1.5703351 1.2868641 -0.12045184 -827.61944 0 849200 -827.61944 -827.61944 -0.026416943 -0.037484264 -0.088577268 0.046810704 -827.61944 0 849300 -827.61944 -827.61944 -0.020228588 0.036482391 -0.04220868 -0.054959474 -827.61944 0 849400 -827.61944 -827.61944 -0.00016264894 -0.0014090605 0.00026590863 0.00065520506 -827.61944 0 849500 -827.61944 -827.61944 -0.00010000805 3.6449822e-05 -0.00024528733 -9.1186655e-05 -827.61944 0 849600 -827.61944 -827.61944 -2.3480186e-08 -3.5153384e-08 -5.7606517e-08 2.2319342e-08 -827.61944 0 849617 -827.61944 -827.61944 3.2033812e-08 3.9193209e-08 7.6266118e-10 5.6145566e-08 -827.61944 0 Loop time of 1.22966 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.611260038 -827.619440151 -827.619440151 Force two-norm initial, final = 3.25472 8.11355e-11 Force max component initial, final = 2.95547 6.59297e-11 Final line search alpha, max atom move = 1 6.59297e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9355 | 0.9355 | 0.9355 | 0.0 | 76.08 Neigh | 0.14597 | 0.14597 | 0.14597 | 0.0 | 11.87 Comm | 0.045041 | 0.045041 | 0.045041 | 0.0 | 3.66 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.1023 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849617 -827.87861 -827.87861 -1139.8429 704.48671 -965.65989 -3158.3556 -827.87861 0 849700 -827.89145 -827.89145 -9.9243921 -73.337012 -9.2179228 52.781758 -827.89145 0 849800 -827.89164 -827.89164 -25.763039 -77.321352 -7.6695896 7.7018247 -827.89164 0 849900 -827.89164 -827.89164 -4.4794814 -6.5298049 -4.1823415 -2.7262977 -827.89164 0 850000 -827.89164 -827.89164 0.0023664204 0.17614591 -0.25741076 0.088364114 -827.89164 0 850100 -827.89164 -827.89164 0.052457681 0.0036874644 0.047149828 0.10653575 -827.89164 0 850200 -827.89164 -827.89164 0.22406227 0.020580591 0.23229377 0.41931244 -827.89164 0 850300 -827.89164 -827.89164 0.052312691 0.046750098 0.031440894 0.07874708 -827.89164 0 850400 -827.89164 -827.89164 0.0034374921 0.002533823 0.0027840732 0.0049945802 -827.89164 0 850486 -827.89164 -827.89164 5.544748e-05 -0.00013125939 8.0689224e-05 0.0002169126 -827.89164 0 Loop time of 1.24875 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 = -827.878609848 -827.891642277 -827.891642277 Force two-norm initial, final = 4.10599 3.40101e-07 Force max component initial, final = 3.70796 2.54667e-07 Final line search alpha, max atom move = 1 2.54667e-07 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95702 | 0.95702 | 0.95702 | 0.0 | 76.64 Neigh | 0.13915 | 0.13915 | 0.13915 | 0.0 | 11.14 Comm | 0.046362 | 0.046362 | 0.046362 | 0.0 | 3.71 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1053 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850486 -828.18683 -828.18683 -1273.9438 895.41466 -1177.989 -3539.2569 -828.18683 0 850500 -828.2007 -828.2007 -7.8868354 -446.76793 300.46963 122.6378 -828.2007 0 850600 -828.20378 -828.20378 1.7419496 0.89981953 6.0594381 -1.7334087 -828.20378 0 850700 -828.20384 -828.20384 -1.9575807 -2.7693719 -2.9532971 -0.150073 -828.20384 0 850800 -828.20384 -828.20384 1.8481763 1.4543901 1.5225783 2.5675606 -828.20384 0 850900 -828.20384 -828.20384 1.6018585 1.9349718 2.3713858 0.49921791 -828.20384 0 851000 -828.20384 -828.20384 0.28109297 -0.089639241 0.81654577 0.11637239 -828.20384 0 851100 -828.20384 -828.20384 0.3350367 2.161407 -1.305349 0.14905207 -828.20384 0 851200 -828.20384 -828.20384 0.0035448972 0.072098518 -0.031790879 -0.029672947 -828.20384 0 851300 -828.20384 -828.20384 -0.0020850973 0.023212479 -0.043776583 0.014308812 -828.20384 0 851400 -828.20384 -828.20384 -1.6717156e-05 -1.8477326e-05 -2.0616564e-05 -1.1057578e-05 -828.20384 0 851444 -828.20384 -828.20384 -5.0533722e-08 -1.8866324e-05 -2.8457698e-05 4.7172421e-05 -828.20384 0 Loop time of 1.3767 on 1 procs for 958 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.186834545 -828.203840236 -828.203840236 Force two-norm initial, final = 4.66325 6.8526e-08 Force max component initial, final = 4.15416 5.53707e-08 Final line search alpha, max atom move = 1 5.53707e-08 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.057 | 1.057 | 1.057 | 0.0 | 76.78 Neigh | 0.15289 | 0.15289 | 0.15289 | 0.0 | 11.11 Comm | 0.049862 | 0.049862 | 0.049862 | 0.0 | 3.62 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.116 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 170 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851444 -828.50734 -828.50734 -1290.0032 1102.805 -1371.1727 -3601.6419 -828.50734 0 851500 -828.5244 -828.5244 -55.305948 -95.30599 -41.579122 -29.032733 -828.5244 0 851600 -828.52524 -828.52524 48.035784 124.51865 36.858447 -17.269748 -828.52524 0 851700 -828.52526 -828.52526 -0.80136482 0.83781773 1.7336614 -4.9755736 -828.52526 0 851800 -828.52527 -828.52527 0.32111275 0.39790887 0.39167926 0.17375012 -828.52527 0 851900 -828.52527 -828.52527 0.18568591 0.52191986 -0.010285867 0.045423718 -828.52527 0 852000 -828.52527 -828.52527 0.00182873 -0.015956055 0.007711104 0.013731141 -828.52527 0 852100 -828.52527 -828.52527 4.9253404e-05 4.8685826e-05 4.565938e-05 5.3415005e-05 -828.52527 0 852200 -828.52527 -828.52527 2.6972281e-07 -2.4235369e-05 2.8457784e-05 -3.4132461e-06 -828.52527 0 852296 -828.52527 -828.52527 1.3119866e-07 1.6391229e-07 1.7021774e-07 5.9465955e-08 -828.52527 0 Loop time of 1.22993 on 1 procs for 852 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 = -828.507339764 -828.525265949 -828.525265949 Force two-norm initial, final = 4.86551 2.87851e-10 Force max component initial, final = 4.22626 1.99706e-10 Final line search alpha, max atom move = 1 1.99706e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94288 | 0.94288 | 0.94288 | 0.0 | 76.66 Neigh | 0.13847 | 0.13847 | 0.13847 | 0.0 | 11.26 Comm | 0.044476 | 0.044476 | 0.044476 | 0.0 | 3.62 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.06 Other | | 0.1032 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852296 -828.79212 -828.79212 -1120.3401 1299.3388 -1517.4365 -3142.9225 -828.79212 0 852300 -828.7984 -828.7984 -454.18064 2120.0221 543.87455 -4026.4385 -828.7984 0 852400 -828.80579 -828.80579 50.027947 39.610759 58.660906 51.812176 -828.80579 0 852500 -828.80592 -828.80592 -8.2856036 -8.6644153 3.0769102 -19.269306 -828.80592 0 852600 -828.80592 -828.80592 -0.96134481 0.64307606 0.21397962 -3.7410901 -828.80592 0 852700 -828.80593 -828.80593 -0.92550721 -0.49409561 -0.19017016 -2.0922559 -828.80593 0 852800 -828.80593 -828.80593 0.12459431 -0.088822912 0.15267311 0.30993273 -828.80593 0 852900 -828.80593 -828.80593 0.0033342258 -0.092219799 -0.02743256 0.12965504 -828.80593 0 853000 -828.80593 -828.80593 -0.0019660945 0.069256325 -0.008570157 -0.066584451 -828.80593 0 853082 -828.80593 -828.80593 3.6351486e-06 4.4989688e-06 3.5592486e-06 2.8472285e-06 -828.80593 0 Loop time of 1.13339 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 = -828.79212452 -828.805925546 -828.805925546 Force two-norm initial, final = 4.50383 1.52383e-08 Force max component initial, final = 3.687 5.27552e-09 Final line search alpha, max atom move = 1 5.27552e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86686 | 0.86686 | 0.86686 | 0.0 | 76.48 Neigh | 0.12836 | 0.12836 | 0.12836 | 0.0 | 11.33 Comm | 0.041399 | 0.041399 | 0.041399 | 0.0 | 3.65 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.09596 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853082 -828.97161 -828.97161 -683.44565 1474.3562 -1570.9877 -1953.7055 -828.97161 0 853100 -828.97643 -828.97643 -17.889232 -34.979067 0.51019111 -19.198821 -828.97643 0 853200 -828.97715 -828.97715 29.539949 24.102401 65.282213 -0.76476683 -828.97715 0 853300 -828.97719 -828.97719 -0.92306749 2.9678986 -5.3925 -0.34460103 -828.97719 0 853400 -828.97719 -828.97719 -0.72735176 -1.2124177 -0.16051026 -0.8091273 -828.97719 0 853500 -828.97719 -828.97719 -0.068083135 0.27487551 0.30793032 -0.78705524 -828.97719 0 853600 -828.97719 -828.97719 -0.11825371 -0.20076967 -0.0099605008 -0.14403097 -828.97719 0 853700 -828.97719 -828.97719 -0.032760927 0.037994121 -0.12524861 -0.011028298 -828.97719 0 853800 -828.97719 -828.97719 -0.00062477204 -0.011227306 0.010514685 -0.0011616951 -828.97719 0 853900 -828.97719 -828.97719 0.00011394868 0.00026476273 1.7615363e-06 7.5321774e-05 -828.97719 0 854000 -828.97719 -828.97719 9.5789831e-08 -2.8188629e-09 1.926344e-07 9.755396e-08 -828.97719 0 854021 -828.97719 -828.97719 2.4823034e-08 -1.8485774e-08 5.6863991e-08 3.6090885e-08 -828.97719 0 Loop time of 1.36515 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.971613891 -828.977190777 -828.977190777 Force two-norm initial, final = 3.47933 9.00261e-11 Force max component initial, final = 2.29142 6.66974e-11 Final line search alpha, max atom move = 1 6.66974e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.034 | 1.034 | 1.034 | 0.0 | 75.74 Neigh | 0.16512 | 0.16512 | 0.16512 | 0.0 | 12.10 Comm | 0.050239 | 0.050239 | 0.050239 | 0.0 | 3.68 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.06 Other | | 0.1148 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 184 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 : 854021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854021 -828.96704 -828.96704 56.429631 1593.1521 -1497.9726 74.10936 -828.96704 0 854100 -828.96743 -828.96743 -1.0918352 -0.54195065 -2.230605 -0.50295 -828.96743 0 854200 -828.96743 -828.96743 0.0040459832 0.046972586 -0.011056515 -0.023778121 -828.96743 0 854229 -828.96743 -828.96743 -0.007252235 -0.060732574 -0.13592529 0.17490116 -828.96743 0 Loop time of 0.278579 on 1 procs for 208 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 = -828.967044277 -828.967432233 -828.967432233 Force two-norm initial, final = 2.56606 0.000284075 Force max component initial, final = 1.8683 0.000205109 Final line search alpha, max atom move = 1 0.000205109 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22921 | 0.22921 | 0.22921 | 0.0 | 82.28 Neigh | 0.014307 | 0.014307 | 0.014307 | 0.0 | 5.14 Comm | 0.0098686 | 0.0098686 | 0.0098686 | 0.0 | 3.54 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.06 Other | | 0.02499 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 854229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854229 -828.72509 -828.72509 1045.2914 1590.2124 -1271.2932 2816.9549 -828.72509 0 854300 -828.73486 -828.73486 273.12778 47.274596 305.38928 466.71947 -828.73486 0 854400 -828.73501 -828.73501 -3.90367 1.3580895 -6.2232576 -6.8458418 -828.73501 0 854500 -828.73501 -828.73501 -0.5827602 -1.7835956 -3.7998 3.835115 -828.73501 0 854600 -828.73501 -828.73501 0.0072255577 0.014833334 0.246622 -0.23977866 -828.73501 0 854700 -828.73501 -828.73501 -0.068786726 -0.060896192 -0.17249381 0.027029821 -828.73501 0 854800 -828.73501 -828.73501 -0.14264829 -0.27900074 -0.13570269 -0.013241454 -828.73501 0 854891 -828.73501 -828.73501 0.04434387 0.012918346 0.076297307 0.043815957 -828.73501 0 Loop time of 0.988352 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.725092694 -828.735011878 -828.735011878 Force two-norm initial, final = 4.19064 0.000242943 Force max component initial, final = 3.30349 8.9508e-05 Final line search alpha, max atom move = 1 8.9508e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72861 | 0.72861 | 0.72861 | 0.0 | 73.72 Neigh | 0.14213 | 0.14213 | 0.14213 | 0.0 | 14.38 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 3.71 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.06 Other | | 0.08027 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 159 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854891 -828.2594 -828.2594 1993.6987 1394.4618 -955.69743 5542.3316 -828.2594 0 854900 -828.28535 -828.28535 -1031.6439 -3221.0725 1913.3181 -1787.1771 -828.28535 0 855000 -828.29516 -828.29516 -76.2698 -135.31471 -62.423079 -31.071607 -828.29516 0 855100 -828.29554 -828.29554 -2.2658039 -3.2622693 -17.418095 13.882952 -828.29554 0 855200 -828.29555 -828.29555 3.604417 9.4571081 0.84136411 0.51477896 -828.29555 0 855300 -828.29555 -828.29555 -1.1105465 -0.76437814 -1.3371693 -1.230092 -828.29555 0 855400 -828.29555 -828.29555 -0.38680092 -0.62857714 -0.46602149 -0.065804136 -828.29555 0 855500 -828.29555 -828.29555 -0.23207637 -0.37585658 -0.65719638 0.33682383 -828.29555 0 855600 -828.29555 -828.29555 -2.6742071e-07 -1.251798e-05 6.8099182e-06 4.9057993e-06 -828.29555 0 855695 -828.29555 -828.29555 3.2213171e-08 6.1319519e-08 2.805882e-08 7.2611749e-09 -828.29555 0 Loop time of 1.20213 on 1 procs for 804 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 = -828.259398185 -828.295548658 -828.295548658 Force two-norm initial, final = 7.0682 1.0178e-10 Force max component initial, final = 6.5008 7.19474e-11 Final line search alpha, max atom move = 1 7.19474e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89167 | 0.89167 | 0.89167 | 0.0 | 74.17 Neigh | 0.16804 | 0.16804 | 0.16804 | 0.0 | 13.98 Comm | 0.04424 | 0.04424 | 0.04424 | 0.0 | 3.68 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.06 Other | | 0.0973 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 188 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855695 -827.64719 -827.64719 2730.5482 1065.7489 -618.92304 7744.8186 -827.64719 0 855700 -827.68903 -827.68903 -5363.1643 -4150.1568 -5593.8302 -6345.5059 -827.68903 0 855800 -827.71354 -827.71354 -465.6361 -600.59589 110.34003 -906.65244 -827.71354 0 855900 -827.71383 -827.71383 7.1457748 11.001081 5.6714302 4.7648134 -827.71383 0 856000 -827.71384 -827.71384 -8.5512743 -0.37311497 -9.5370242 -15.743684 -827.71384 0 856100 -827.71385 -827.71385 -5.7519802 -11.765068 -0.17314713 -5.3177254 -827.71385 0 856200 -827.71385 -827.71385 -0.014823927 0.025614616 -0.083327253 0.013240856 -827.71385 0 856300 -827.71385 -827.71385 -0.0057042084 0.0026055671 -0.0069488767 -0.012769316 -827.71385 0 856400 -827.71385 -827.71385 1.8263916e-08 3.5080573e-06 7.3567591e-07 -4.1889415e-06 -827.71385 0 856419 -827.71385 -827.71385 8.4481785e-06 1.604615e-05 1.5363741e-05 -6.0653551e-06 -827.71385 0 Loop time of 1.11434 on 1 procs for 724 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 = -827.647185216 -827.71384659 -827.71384659 Force two-norm initial, final = 9.58476 1.19764e-07 Force max component initial, final = 9.08734 2.51301e-08 Final line search alpha, max atom move = 1 2.51301e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79567 | 0.79567 | 0.79567 | 0.0 | 71.40 Neigh | 0.18759 | 0.18759 | 0.18759 | 0.0 | 16.83 Comm | 0.042354 | 0.042354 | 0.042354 | 0.0 | 3.80 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.06 Other | | 0.08791 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 210 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856419 -826.98321 -826.98321 3095.172 651.46915 -350.95001 8984.9969 -826.98321 0 856500 -827.067 -827.067 119.5162 84.713112 -111.21575 385.05125 -827.067 0 856600 -827.06863 -827.06863 20.943918 83.160221 -19.344467 -0.9840001 -827.06863 0 856700 -827.06864 -827.06864 4.6377487 2.8684611 -14.392434 25.437219 -827.06864 0 856800 -827.06864 -827.06864 -0.32971345 -3.3656153 -1.1594232 3.5358982 -827.06864 0 856900 -827.06864 -827.06864 -0.41802756 -1.0265058 1.1307887 -1.3583656 -827.06864 0 857000 -827.06864 -827.06864 -0.012349198 0.022737919 -0.035511327 -0.024274185 -827.06864 0 857100 -827.06864 -827.06864 -0.0036292967 -0.011811527 0.0019837773 -0.0010601407 -827.06864 0 857200 -827.06864 -827.06864 -4.5247163e-07 -7.1537198e-07 -3.7155815e-08 -6.0488709e-07 -827.06864 0 857300 -827.06864 -827.06864 -4.4282166e-08 -7.5378981e-10 -3.1666773e-08 -1.0042594e-07 -827.06864 0 857375 -827.06864 -827.06864 3.3806417e-08 5.1572338e-08 1.9147496e-08 3.0699419e-08 -827.06864 0 Loop time of 1.37183 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.9832071 -827.068644459 -827.068644459 Force two-norm initial, final = 11.0191 7.6333e-11 Force max component initial, final = 10.5477 6.05826e-11 Final line search alpha, max atom move = 1 6.05826e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0486 | 1.0486 | 1.0486 | 0.0 | 76.44 Neigh | 0.15668 | 0.15668 | 0.15668 | 0.0 | 11.42 Comm | 0.050099 | 0.050099 | 0.050099 | 0.0 | 3.65 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.1154 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 175 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857375 -826.33368 -826.33368 3135.7768 250.3751 -158.60664 9315.5619 -826.33368 0 857400 -826.41433 -826.41433 847.43304 477.54889 477.15551 1587.5947 -826.41433 0 857500 -826.42264 -826.42264 -90.838424 -97.700954 85.659701 -260.47402 -826.42264 0 857600 -826.42285 -826.42285 17.898076 -12.23171 49.206405 16.719532 -826.42285 0 857700 -826.42286 -826.42286 -1.2092544 -2.0951239 -0.13462435 -1.3980148 -826.42286 0 857800 -826.42286 -826.42286 -0.23157308 -0.049783968 -0.26470538 -0.38022988 -826.42286 0 857900 -826.42286 -826.42286 -0.010314109 0.075012249 -0.12006626 0.014111687 -826.42286 0 858000 -826.42286 -826.42286 0.0020119074 -0.0014428607 0.00025803614 0.0072205469 -826.42286 0 858098 -826.42286 -826.42286 -1.6700996e-06 -7.9345788e-06 -9.4248216e-06 1.2349102e-05 -826.42286 0 Loop time of 1.10026 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.333681899 -826.422861181 -826.422861181 Force two-norm initial, final = 11.3865 2.49484e-08 Force max component initial, final = 10.9419 1.4504e-08 Final line search alpha, max atom move = 1 1.4504e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79491 | 0.79491 | 0.79491 | 0.0 | 72.25 Neigh | 0.17536 | 0.17536 | 0.17536 | 0.0 | 15.94 Comm | 0.041557 | 0.041557 | 0.041557 | 0.0 | 3.78 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.08764 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858098 -825.73573 -825.73573 2969.2924 -21.020082 -49.829822 8978.7271 -825.73573 0 858100 -825.74147 -825.74147 248.80366 1029.2689 1085.7293 -1368.5873 -825.74147 0 858200 -825.81736 -825.81736 -14.508165 20.349274 -19.482168 -44.3916 -825.81736 0 858300 -825.8176 -825.8176 -40.614129 -80.238906 7.2166268 -48.820108 -825.8176 0 858400 -825.81762 -825.81762 -22.072289 -29.007394 -32.184138 -5.0253348 -825.81762 0 858500 -825.81762 -825.81762 -1.7201314 -5.4085102 -4.2707016 4.5188178 -825.81762 0 858600 -825.81762 -825.81762 0.014707267 0.33266744 -0.17379348 -0.11475215 -825.81762 0 858700 -825.81762 -825.81762 0.012944168 0.0091262951 0.0013256024 0.028380607 -825.81762 0 858800 -825.81762 -825.81762 0.010136955 0.012637959 0.014011375 0.003761532 -825.81762 0 858900 -825.81762 -825.81762 -2.7978329e-05 -0.0010289035 -9.8251059e-05 0.0010432196 -825.81762 0 859000 -825.81762 -825.81762 -1.1823401e-07 -1.8608492e-07 1.8965757e-06 -2.0651928e-06 -825.81762 0 859007 -825.81762 -825.81762 7.8913483e-07 -1.8144353e-05 1.2745286e-05 7.7664722e-06 -825.81762 0 Loop time of 1.34733 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.735725866 -825.817621613 -825.817621613 Force two-norm initial, final = 10.9636 2.77628e-08 Force max component initial, final = 10.5526 2.13397e-08 Final line search alpha, max atom move = 1 2.13397e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99754 | 0.99754 | 0.99754 | 0.0 | 74.04 Neigh | 0.18675 | 0.18675 | 0.18675 | 0.0 | 13.86 Comm | 0.050813 | 0.050813 | 0.050813 | 0.0 | 3.77 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.06 Other | | 0.1113 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859007 -825.20465 -825.20465 2688.6423 -208.06424 7.9850679 8266.006 -825.20465 0 859100 -825.27281 -825.27281 -81.437089 -49.501331 -40.269551 -154.54038 -825.27281 0 859200 -825.27323 -825.27323 -27.392056 -36.942933 -22.962169 -22.271066 -825.27323 0 859300 -825.27325 -825.27325 26.101835 12.954186 70.870982 -5.5196621 -825.27325 0 859400 -825.27325 -825.27325 -0.22435943 -0.11368587 0.15315294 -0.71254536 -825.27325 0 859500 -825.27325 -825.27325 -0.077845991 -0.025340112 0.040700758 -0.24889862 -825.27325 0 859600 -825.27325 -825.27325 0.031627488 -0.0054702644 -0.030490421 0.13084315 -825.27325 0 859700 -825.27325 -825.27325 0.044513725 0.17507499 0.085678101 -0.12721191 -825.27325 0 859702 -825.27325 -825.27325 0.063225267 0.05151805 -0.010756266 0.14891402 -825.27325 0 Loop time of 1.07252 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.204651416 -825.273253258 -825.273253258 Force two-norm initial, final = 10.0891 0.000278817 Force max component initial, final = 9.72066 0.000175115 Final line search alpha, max atom move = 1 0.000175115 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76688 | 0.76688 | 0.76688 | 0.0 | 71.50 Neigh | 0.17873 | 0.17873 | 0.17873 | 0.0 | 16.66 Comm | 0.040563 | 0.040563 | 0.040563 | 0.0 | 3.78 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.06 Other | | 0.08558 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 198 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859702 -825.1888 -825.1888 382.45134 95.369734 -122.99157 1174.9758 -825.1888 0 859800 -825.19034 -825.19034 -3.7715281 -6.7341554 -10.150343 5.5699136 -825.19034 0 859900 -825.19036 -825.19036 -1.1922574 -0.8927952 -0.94717312 -1.7368039 -825.19036 0 860000 -825.19036 -825.19036 -0.041235845 -0.13219611 -1.258554 1.2670426 -825.19036 0 860100 -825.19036 -825.19036 0.10168713 0.10818931 0.067617315 0.12925476 -825.19036 0 860200 -825.19036 -825.19036 -8.13274e-05 -0.00024989389 -0.00077671067 0.00078262236 -825.19036 0 860300 -825.19036 -825.19036 -1.2221916e-05 -1.8619344e-06 0.00027663409 -0.0003114379 -825.19036 0 860385 -825.19036 -825.19036 3.5567377e-06 2.3382034e-06 4.8351984e-06 3.4968115e-06 -825.19036 0 Loop time of 0.98408 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.188801956 -825.190355383 -825.190355383 Force two-norm initial, final = 1.44482 7.8211e-09 Force max component initial, final = 1.38252 5.68983e-09 Final line search alpha, max atom move = 1 5.68983e-09 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75218 | 0.75218 | 0.75218 | 0.0 | 76.43 Neigh | 0.11169 | 0.11169 | 0.11169 | 0.0 | 11.35 Comm | 0.036044 | 0.036044 | 0.036044 | 0.0 | 3.66 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.06 Other | | 0.08344 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860385 -824.66235 -824.66235 2381.8151 -259.47816 17.596164 7387.3273 -824.66235 0 860400 -824.70747 -824.70747 -1389.9775 1157.2087 -3401.9974 -1925.1439 -824.70747 0 860500 -824.7162 -824.7162 55.173907 102.22116 -102.98628 166.28684 -824.7162 0 860600 -824.71676 -824.71676 -5.5308374 -2.7971639 -10.606319 -3.1890294 -824.71676 0 860700 -824.71677 -824.71677 -1.7028046 -3.3674098 -0.57652511 -1.1644787 -824.71677 0 860800 -824.71678 -824.71678 2.3988304 6.4161571 -0.7471484 1.5274826 -824.71678 0 860900 -824.71678 -824.71678 -0.31313506 -0.48757341 -1.881764 1.4299322 -824.71678 0 861000 -824.71678 -824.71678 -0.13292154 -0.56877779 -0.066213811 0.23622698 -824.71678 0 861100 -824.71678 -824.71678 -0.020522123 -0.025666619 -0.014763429 -0.021136322 -824.71678 0 861200 -824.71678 -824.71678 -1.8807831e-05 -3.7313906e-05 -4.609151e-05 2.6981923e-05 -824.71678 0 861300 -824.71678 -824.71678 -7.5575911e-09 -9.3164219e-09 6.3176749e-09 -1.9674026e-08 -824.71678 0 861330 -824.71678 -824.71678 -7.7495471e-09 -9.8360951e-09 -1.4558232e-08 1.145686e-09 -824.71678 0 Loop time of 1.37824 on 1 procs for 945 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 = -824.662354181 -824.716776462 -824.716776462 Force two-norm initial, final = 9.01221 3.14148e-11 Force max component initial, final = 8.69299 1.71392e-11 Final line search alpha, max atom move = 1 1.71392e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0393 | 1.0393 | 1.0393 | 0.0 | 75.41 Neigh | 0.17334 | 0.17334 | 0.17334 | 0.0 | 12.58 Comm | 0.050393 | 0.050393 | 0.050393 | 0.0 | 3.66 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.06 Other | | 0.1142 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861330 -824.27554 -824.27554 1996.9986 -350.8586 38.960055 6302.8945 -824.27554 0 861400 -824.31415 -824.31415 -22.859742 -10.605248 -15.358519 -42.61546 -824.31415 0 861500 -824.31562 -824.31562 -13.826734 1.2388428 12.522855 -55.2419 -824.31562 0 861600 -824.31565 -824.31565 -2.1917437 -3.640333 -1.4590753 -1.4758227 -824.31565 0 861700 -824.31565 -824.31565 -0.66486107 -0.59209584 -0.54769763 -0.85478975 -824.31565 0 861800 -824.31566 -824.31566 0.84158347 0.44218402 1.2330891 0.84947728 -824.31566 0 861900 -824.31566 -824.31566 -0.29501768 -0.31173756 -0.50216337 -0.071152101 -824.31566 0 862000 -824.31566 -824.31566 0.028070511 -0.054550167 0.11061388 0.028147822 -824.31566 0 862100 -824.31566 -824.31566 -0.0012933768 -0.028196947 0.015827676 0.0084891402 -824.31566 0 862200 -824.31566 -824.31566 -0.00011110661 5.3498022e-05 -0.00027847378 -0.00010834408 -824.31566 0 862242 -824.31566 -824.31566 -1.8693744e-06 -1.7118315e-06 -2.658365e-06 -1.2379266e-06 -824.31566 0 Loop time of 1.32956 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 = -824.275542315 -824.315655058 -824.315655058 Force two-norm initial, final = 7.6952 7.93228e-09 Force max component initial, final = 7.4207 3.13107e-09 Final line search alpha, max atom move = 1 3.13107e-09 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0069 | 1.0069 | 1.0069 | 0.0 | 75.73 Neigh | 0.1617 | 0.1617 | 0.1617 | 0.0 | 12.16 Comm | 0.048474 | 0.048474 | 0.048474 | 0.0 | 3.65 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.1116 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 180 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862242 -823.9565 -823.9565 1621.7702 -380.13402 18.944747 5226.4997 -823.9565 0 862300 -823.98333 -823.98333 123.01912 -73.366444 261.64663 180.77717 -823.98333 0 862400 -823.98444 -823.98444 -44.049066 -53.436012 -60.334953 -18.376233 -823.98444 0 862500 -823.98447 -823.98447 0.56502105 4.7431299 -3.5190954 0.47102859 -823.98447 0 862600 -823.98447 -823.98447 0.48445963 0.6277128 0.88231035 -0.056644276 -823.98447 0 862700 -823.98447 -823.98447 2.1363594 0.31175456 3.8524008 2.2449229 -823.98447 0 862800 -823.98447 -823.98447 0.15365213 0.25776725 0.061607451 0.14158167 -823.98447 0 862801 -823.98447 -823.98447 -0.15792343 -0.27033769 0.028150672 -0.23158327 -823.98447 0 Loop time of 0.865442 on 1 procs for 559 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 = -823.956499986 -823.984472534 -823.984472534 Force two-norm initial, final = 6.38651 0.000558632 Force max component initial, final = 6.15617 0.000318559 Final line search alpha, max atom move = 1 0.000318559 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62489 | 0.62489 | 0.62489 | 0.0 | 72.21 Neigh | 0.1401 | 0.1401 | 0.1401 | 0.0 | 16.19 Comm | 0.031933 | 0.031933 | 0.031933 | 0.0 | 3.69 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.06 Other | | 0.06789 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 156 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 : 862801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862801 -823.70184 -823.70184 1290.5666 -338.90596 23.399826 4187.2058 -823.70184 0 862900 -823.71996 -823.71996 16.37151 16.74969 13.580471 18.78437 -823.71996 0 863000 -823.72003 -823.72003 1.2025837 0.098693764 0.57475604 2.9343014 -823.72003 0 863100 -823.72003 -823.72003 -1.3286926 -2.5909276 1.3224314 -2.7175817 -823.72003 0 863200 -823.72003 -823.72003 -0.10999641 -0.22653487 -0.35591555 0.2524612 -823.72003 0 863300 -823.72003 -823.72003 -0.14994117 -0.20788608 -0.16739271 -0.074544719 -823.72003 0 863400 -823.72003 -823.72003 0.063660389 0.078757867 0.069876256 0.042347045 -823.72003 0 863500 -823.72003 -823.72003 0.0052387668 0.00058305201 -0.015424478 0.030557727 -823.72003 0 863561 -823.72003 -823.72003 -0.00013076002 4.9816197e-05 -0.00031619932 -0.00012589694 -823.72003 0 Loop time of 1.0573 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.70184333 -823.720031179 -823.720031179 Force two-norm initial, final = 5.11861 9.99918e-07 Force max component initial, final = 4.93389 3.7269e-07 Final line search alpha, max atom move = 1 3.7269e-07 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83764 | 0.83764 | 0.83764 | 0.0 | 79.22 Neigh | 0.08966 | 0.08966 | 0.08966 | 0.0 | 8.48 Comm | 0.037752 | 0.037752 | 0.037752 | 0.0 | 3.57 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.06 Other | | 0.09143 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 100 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 : 863561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863561 -823.50834 -823.50834 960.00264 -308.60669 26.904531 3161.7101 -823.50834 0 863600 -823.51826 -823.51826 -8.8314232 -65.09879 -61.183194 99.787714 -823.51826 0 863700 -823.51892 -823.51892 -3.1995579 11.418249 -11.720255 -9.2966678 -823.51892 0 863800 -823.51894 -823.51894 1.052203 9.1945244 -5.3418832 -0.69603223 -823.51894 0 863900 -823.51894 -823.51894 -0.29676311 -0.056663634 1.3277409 -2.1613666 -823.51894 0 864000 -823.51894 -823.51894 0.047482545 -0.035571578 0.085413499 0.092605714 -823.51894 0 864100 -823.51894 -823.51894 -4.8816677e-05 -0.00022020161 -0.00012959566 0.00020334724 -823.51894 0 864200 -823.51894 -823.51894 0.0013423947 -5.0266347e-05 0.00090024669 0.0031772038 -823.51894 0 864300 -823.51894 -823.51894 9.0036484e-07 7.5361985e-06 1.279214e-05 -1.7627244e-05 -823.51894 0 864314 -823.51894 -823.51894 4.6472542e-05 -2.0705098e-05 6.1889027e-05 9.8233697e-05 -823.51894 0 Loop time of 1.1061 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 = -823.508337502 -823.5189369 -823.5189369 Force two-norm initial, final = 3.87126 1.66284e-07 Force max component initial, final = 3.72669 1.15788e-07 Final line search alpha, max atom move = 1 1.15788e-07 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83362 | 0.83362 | 0.83362 | 0.0 | 75.37 Neigh | 0.14018 | 0.14018 | 0.14018 | 0.0 | 12.67 Comm | 0.040349 | 0.040349 | 0.040349 | 0.0 | 3.65 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.06 Other | | 0.09115 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864314 -823.37308 -823.37308 674.5566 -206.03154 11.384392 2218.317 -823.37308 0 864400 -823.37831 -823.37831 32.735982 -69.833558 10.084221 157.95728 -823.37831 0 864500 -823.37833 -823.37833 8.7348934 11.183991 13.91974 1.1009488 -823.37833 0 864600 -823.37833 -823.37833 -0.4430176 -0.55958092 -0.38552673 -0.38394515 -823.37833 0 864700 -823.37833 -823.37833 -0.035448937 -0.47264425 0.17938286 0.18691458 -823.37833 0 864800 -823.37833 -823.37833 0.27591337 0.26488629 0.21577033 0.34708348 -823.37833 0 864865 -823.37833 -823.37833 0.012281527 0.01489919 0.037338881 -0.015393489 -823.37833 0 Loop time of 0.796177 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.373079016 -823.378334489 -823.378334489 Force two-norm initial, final = 2.71354 8.61021e-05 Force max component initial, final = 2.61534 4.40284e-05 Final line search alpha, max atom move = 1 4.40284e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60854 | 0.60854 | 0.60854 | 0.0 | 76.43 Neigh | 0.091564 | 0.091564 | 0.091564 | 0.0 | 11.50 Comm | 0.02886 | 0.02886 | 0.02886 | 0.0 | 3.62 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.06 Other | | 0.06667 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 102 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 : 864865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864865 -823.29436 -823.29436 380.11011 -133.64561 5.5341041 1268.4418 -823.29436 0 864900 -823.29603 -823.29603 -21.287171 -8.5040591 -64.292565 8.9351125 -823.29603 0 865000 -823.29615 -823.29615 5.3383559 2.2450863 16.250862 -2.480881 -823.29615 0 865100 -823.29615 -823.29615 0.17306183 -0.58653755 0.80454459 0.30117844 -823.29615 0 865200 -823.29615 -823.29615 0.28158413 0.39843049 0.40318045 0.043141457 -823.29615 0 865300 -823.29615 -823.29615 0.020700227 0.025215495 0.017994924 0.018890262 -823.29615 0 865400 -823.29615 -823.29615 0.0011736135 0.0043422947 -0.0044893761 0.0036679219 -823.29615 0 865500 -823.29615 -823.29615 6.8693807e-06 8.8752454e-05 -3.2061764e-05 -3.6082548e-05 -823.29615 0 865600 -823.29615 -823.29615 8.8284335e-07 6.4305763e-07 1.1991828e-06 8.0628965e-07 -823.29615 0 865700 -823.29615 -823.29615 -9.3062915e-08 -2.1221639e-07 -9.2915637e-09 -5.7680792e-08 -823.29615 0 865795 -823.29615 -823.29615 1.010142e-08 -9.6363464e-09 2.7654932e-08 1.2285675e-08 -823.29615 0 Loop time of 1.26517 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.294357794 -823.296151492 -823.296151492 Force two-norm initial, final = 1.55452 4.28416e-11 Force max component initial, final = 1.49572 3.2613e-11 Final line search alpha, max atom move = 1 3.2613e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0251 | 1.0251 | 1.0251 | 0.0 | 81.02 Neigh | 0.081361 | 0.081361 | 0.081361 | 0.0 | 6.43 Comm | 0.044833 | 0.044833 | 0.044833 | 0.0 | 3.54 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.06 Other | | 0.1129 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59326 ave 59326 max 59326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59326 Ave neighs/atom = 511.431 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 : 865795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865795 -823.27115 -823.27115 142.16371 18.654512 2.0116899 405.82494 -823.27115 0 865800 -823.27124 -823.27124 -433.28521 -437.42109 -459.49276 -402.94179 -823.27124 0 865900 -823.27133 -823.27133 -4.932577 -4.7005087 -1.4482442 -8.6489782 -823.27133 0 866000 -823.27133 -823.27133 0.62484383 0.27902268 0.22554411 1.3699647 -823.27133 0 866100 -823.27133 -823.27133 0.51874126 1.0218064 -0.49927716 1.0336945 -823.27133 0 866200 -823.27133 -823.27133 0.060773875 0.30671739 -0.31654999 0.19215422 -823.27133 0 866300 -823.27133 -823.27133 0.017961265 0.010600527 0.029203833 0.014079436 -823.27133 0 866400 -823.27133 -823.27133 0.00026737266 -2.6416005e-05 0.0012613712 -0.00043283726 -823.27133 0 866500 -823.27133 -823.27133 -4.692949e-07 -2.9870608e-05 -9.1569691e-06 3.7619692e-05 -823.27133 0 866581 -823.27133 -823.27133 -5.4575725e-07 -4.8807022e-07 -4.2002138e-07 -7.2918014e-07 -823.27133 0 Loop time of 1.05836 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 = -823.271153488 -823.271328572 -823.271328572 Force two-norm initial, final = 0.493925 1.14872e-09 Force max component initial, final = 0.478588 8.59923e-10 Final line search alpha, max atom move = 1 8.59923e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87409 | 0.87409 | 0.87409 | 0.0 | 82.59 Neigh | 0.050903 | 0.050903 | 0.050903 | 0.0 | 4.81 Comm | 0.036975 | 0.036975 | 0.036975 | 0.0 | 3.49 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.06 Other | | 0.09561 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59395 ave 59395 max 59395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59395 Ave neighs/atom = 512.026 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 : 866581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866581 -823.30294 -823.30294 -132.48645 53.973368 8.7947146 -460.22745 -823.30294 0 866600 -823.30316 -823.30316 27.216665 45.879454 50.970203 -15.199661 -823.30316 0 866700 -823.3032 -823.3032 -4.0308906 -0.38755077 -8.9430427 -2.7620784 -823.3032 0 866800 -823.3032 -823.3032 -2.3950917 -2.2533691 -1.5436122 -3.3882937 -823.3032 0 866900 -823.3032 -823.3032 0.14087992 -0.50088562 0.63657144 0.28695394 -823.3032 0 867000 -823.3032 -823.3032 -0.0071628166 -0.0074559406 0.0076163821 -0.021648891 -823.3032 0 867100 -823.3032 -823.3032 -0.0013867882 -0.0061926909 -0.0019096208 0.0039419472 -823.3032 0 867156 -823.3032 -823.3032 -6.3125661e-05 -4.1516312e-05 -9.209219e-05 -5.5768482e-05 -823.3032 0 Loop time of 0.817431 on 1 procs for 575 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 = -823.302942396 -823.303196269 -823.303196269 Force two-norm initial, final = 0.565933 1.38617e-07 Force max component initial, final = 0.542764 1.08604e-07 Final line search alpha, max atom move = 1 1.08604e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64087 | 0.64087 | 0.64087 | 0.0 | 78.40 Neigh | 0.077549 | 0.077549 | 0.077549 | 0.0 | 9.49 Comm | 0.02906 | 0.02906 | 0.02906 | 0.0 | 3.56 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.06 Other | | 0.06934 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59371 ave 59371 max 59371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59371 Ave neighs/atom = 511.819 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 : 867156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867156 -823.39 -823.39 -412.53646 118.26835 -15.809219 -1340.0685 -823.39 0 867200 -823.39193 -823.39193 -2.6325553 -134.05119 25.45636 100.69716 -823.39193 0 867300 -823.39205 -823.39205 -6.85036 -3.1205122 -18.989488 1.5589205 -823.39205 0 867400 -823.39205 -823.39205 -0.57949855 -2.1648061 -0.29065199 0.71696247 -823.39205 0 867500 -823.39205 -823.39205 -0.28525944 -0.88972257 0.47297325 -0.439029 -823.39205 0 867600 -823.39205 -823.39205 -0.078205142 -0.040886829 -0.062192474 -0.13153612 -823.39205 0 867700 -823.39205 -823.39205 -0.0029714804 -0.041247676 -0.0065753707 0.038908606 -823.39205 0 867800 -823.39205 -823.39205 0.013960519 0.043919548 -0.0025883469 0.00055035648 -823.39205 0 867900 -823.39205 -823.39205 0.0067584366 0.0071088148 0.005878386 0.0072881089 -823.39205 0 868000 -823.39205 -823.39205 1.3603006e-07 -4.7598644e-07 1.4593881e-06 -5.753115e-07 -823.39205 0 868068 -823.39205 -823.39205 -1.8318256e-07 -2.2607133e-07 -1.2674861e-07 -1.9672773e-07 -823.39205 0 Loop time of 1.25326 on 1 procs for 912 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 = -823.389998961 -823.392048858 -823.392048858 Force two-norm initial, final = 1.63818 6.55796e-10 Force max component initial, final = 1.58034 2.66573e-10 Final line search alpha, max atom move = 1 2.66573e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0122 | 1.0122 | 1.0122 | 0.0 | 80.77 Neigh | 0.086521 | 0.086521 | 0.086521 | 0.0 | 6.90 Comm | 0.043972 | 0.043972 | 0.043972 | 0.0 | 3.51 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.06 Other | | 0.1096 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59337 ave 59337 max 59337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59337 Ave neighs/atom = 511.526 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868068 -823.53367 -823.53367 -678.29514 168.22661 -24.416578 -2178.6955 -823.53367 0 868100 -823.53878 -823.53878 -24.968995 -31.976922 -32.172788 -10.757277 -823.53878 0 868200 -823.53919 -823.53919 -0.48104707 -7.4158953 10.671892 -4.6991379 -823.53919 0 868300 -823.5392 -823.5392 -1.3911907 7.2464382 -4.6333418 -6.7866685 -823.5392 0 868400 -823.5392 -823.5392 -0.010733534 0.8417115 0.12928408 -1.0031962 -823.5392 0 868500 -823.5392 -823.5392 0.020821919 0.1026797 0.076708293 -0.11692224 -823.5392 0 868600 -823.5392 -823.5392 -0.023325606 -0.068222597 0.0071767715 -0.0089309918 -823.5392 0 868700 -823.5392 -823.5392 0.0004672238 -0.02411181 0.0088820516 0.016631429 -823.5392 0 868732 -823.5392 -823.5392 0.011528931 0.0010050981 -0.03629121 0.069872905 -823.5392 0 Loop time of 0.954028 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 = -823.533665977 -823.539204674 -823.539204674 Force two-norm initial, final = 2.6613 0.000126594 Force max component initial, final = 2.56904 8.23911e-05 Final line search alpha, max atom move = 1 8.23911e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73612 | 0.73612 | 0.73612 | 0.0 | 77.16 Neigh | 0.10288 | 0.10288 | 0.10288 | 0.0 | 10.78 Comm | 0.034275 | 0.034275 | 0.034275 | 0.0 | 3.59 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.06 Other | | 0.08003 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 114 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 : 868732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868732 -823.73636 -823.73636 -904.12119 269.74974 -12.287955 -2969.8254 -823.73636 0 868800 -823.74674 -823.74674 0.21830043 -83.853239 60.643076 23.865065 -823.74674 0 868900 -823.74699 -823.74699 -4.0241097 -11.290954 0.50496418 -1.2863389 -823.74699 0 869000 -823.74699 -823.74699 0.39953958 0.6518164 1.9627619 -1.4159595 -823.74699 0 869100 -823.74699 -823.74699 -0.20014451 -0.86458221 -0.21450809 0.47865678 -823.74699 0 869200 -823.74699 -823.74699 0.00039611011 0.10184094 -0.19253503 0.091882419 -823.74699 0 869300 -823.74699 -823.74699 0.13558851 0.190155 0.060421178 0.15618935 -823.74699 0 869400 -823.74699 -823.74699 0.0037631556 -0.0034708589 -0.024771272 0.039531598 -823.74699 0 869500 -823.74699 -823.74699 0.0017524735 0.0031519432 0.00040644277 0.0016990347 -823.74699 0 869600 -823.74699 -823.74699 1.5382989e-08 3.431468e-08 -7.8898941e-10 1.2623276e-08 -823.74699 0 869617 -823.74699 -823.74699 9.7008142e-08 5.0882862e-08 2.3140798e-07 8.7335892e-09 -823.74699 0 Loop time of 1.27955 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.736355804 -823.746991233 -823.746991233 Force two-norm initial, final = 3.63386 2.80238e-10 Force max component initial, final = 3.50127 2.72757e-10 Final line search alpha, max atom move = 1 2.72757e-10 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 78.50 Neigh | 0.12259 | 0.12259 | 0.12259 | 0.0 | 9.58 Comm | 0.044997 | 0.044997 | 0.044997 | 0.0 | 3.52 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.06 Other | | 0.1066 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869617 -824.00097 -824.00097 -1187.8767 278.48882 -40.160062 -3801.959 -824.00097 0 869700 -824.01834 -824.01834 9.1120395 11.173444 33.085102 -16.922428 -824.01834 0 869800 -824.01861 -824.01861 -4.3738051 -5.1796802 -0.84900054 -7.0927345 -824.01861 0 869900 -824.01862 -824.01862 -1.0089836 -5.3178292 5.6255004 -3.3346221 -824.01862 0 870000 -824.01862 -824.01862 -0.78112239 -3.3578904 -3.4253813 4.4399045 -824.01862 0 870100 -824.01862 -824.01862 0.066133804 0.12271879 -0.35188053 0.42756316 -824.01862 0 870200 -824.01862 -824.01862 0.014338043 0.019300918 0.0053550312 0.01835818 -824.01862 0 870300 -824.01862 -824.01862 0.00048394761 0.00093714764 -0.001237783 0.0017524781 -824.01862 0 870400 -824.01862 -824.01862 -9.6411435e-08 4.6721634e-07 -8.8348942e-08 -6.6810171e-07 -824.01862 0 870425 -824.01862 -824.01862 -6.2702069e-09 6.9392655e-10 -3.2148179e-09 -1.6289729e-08 -824.01862 0 Loop time of 1.20662 on 1 procs for 808 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 = -824.00097301 -824.018621663 -824.018621663 Force two-norm initial, final = 4.64488 3.08687e-11 Force max component initial, final = 4.4812 1.91999e-11 Final line search alpha, max atom move = 1 1.91999e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89539 | 0.89539 | 0.89539 | 0.0 | 74.21 Neigh | 0.16847 | 0.16847 | 0.16847 | 0.0 | 13.96 Comm | 0.044204 | 0.044204 | 0.044204 | 0.0 | 3.66 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.06 Other | | 0.09773 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 187 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870425 -824.33068 -824.33068 -1466.8238 287.44408 -62.969666 -4624.9459 -824.33068 0 870500 -824.35644 -824.35644 161.08451 43.791113 63.36621 376.09622 -824.35644 0 870600 -824.35716 -824.35716 -12.841036 -57.113596 16.111004 2.4794836 -824.35716 0 870700 -824.35719 -824.35719 -0.25679121 1.3286288 -4.9825872 2.8835848 -824.35719 0 870800 -824.35719 -824.35719 0.49397249 -0.8396926 0.39315285 1.9284572 -824.35719 0 870900 -824.35719 -824.35719 0.10080837 0.29839651 -0.0020431774 0.0060717697 -824.35719 0 871000 -824.35719 -824.35719 -0.014472268 0.048846256 -0.11137223 0.019109167 -824.35719 0 871100 -824.35719 -824.35719 0.082650767 0.059073352 0.039074477 0.14980447 -824.35719 0 871200 -824.35719 -824.35719 -0.0021253333 -0.0023262759 -0.0018081457 -0.0022415783 -824.35719 0 871300 -824.35719 -824.35719 -4.9153343e-07 -1.0062018e-06 -2.3094285e-06 1.84103e-06 -824.35719 0 871400 -824.35719 -824.35719 -4.4040424e-08 -6.6239108e-08 -4.5874654e-08 -2.0007511e-08 -824.35719 0 871447 -824.35719 -824.35719 -5.4773165e-08 -1.5473953e-08 2.9960874e-08 -1.7880641e-07 -824.35719 0 Loop time of 1.52357 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.330678318 -824.357190775 -824.357190775 Force two-norm initial, final = 5.64584 2.16173e-10 Force max component initial, final = 5.44947 2.10683e-10 Final line search alpha, max atom move = 1 2.10683e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1417 | 1.1417 | 1.1417 | 0.0 | 74.94 Neigh | 0.20032 | 0.20032 | 0.20032 | 0.0 | 13.15 Comm | 0.055545 | 0.055545 | 0.055545 | 0.0 | 3.65 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.1248 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 222 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871447 -824.72902 -824.72902 -1717.6659 276.72498 -35.335009 -5394.3878 -824.72902 0 871500 -824.76484 -824.76484 -183.5646 -298.2272 -276.07255 23.605953 -824.76484 0 871600 -824.76596 -824.76596 -8.1140852 -6.4403406 -10.397818 -7.5040966 -824.76596 0 871700 -824.76598 -824.76598 -2.593139 -4.3314864 -2.6269311 -0.82099951 -824.76598 0 871800 -824.76598 -824.76598 -0.22995928 -4.4832866 -0.1351487 3.9285574 -824.76598 0 871900 -824.76598 -824.76598 0.38907572 0.41003494 0.19292874 0.56426347 -824.76598 0 872000 -824.76598 -824.76598 -0.026539793 -0.18848561 0.069674422 0.039191804 -824.76598 0 872100 -824.76598 -824.76598 -0.005748118 0.065642107 -0.039577188 -0.043309273 -824.76598 0 872200 -824.76598 -824.76598 1.8731806e-05 -0.00019489558 0.00019083609 6.0254904e-05 -824.76598 0 872278 -824.76598 -824.76598 1.3228237e-06 4.1535045e-07 1.6032725e-06 1.9498482e-06 -824.76598 0 Loop time of 1.2045 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.7290211 -824.765979978 -824.765979978 Force two-norm initial, final = 6.58302 3.33275e-09 Force max component initial, final = 6.3536 2.29657e-09 Final line search alpha, max atom move = 1 2.29657e-09 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92467 | 0.92467 | 0.92467 | 0.0 | 76.77 Neigh | 0.13353 | 0.13353 | 0.13353 | 0.0 | 11.09 Comm | 0.043612 | 0.043612 | 0.043612 | 0.0 | 3.62 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.06 Other | | 0.1018 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59415 ave 59415 max 59415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59415 Ave neighs/atom = 512.198 Neighbor list builds = 147 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 : 872278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872278 -825.19828 -825.19828 -1957.4626 247.94696 -1.413269 -6118.9214 -825.19828 0 872300 -825.24035 -825.24035 584.50762 525.71484 2589.457 -1361.6489 -825.24035 0 872400 -825.24666 -825.24666 -96.76041 -118.96343 -99.694446 -71.623357 -825.24666 0 872500 -825.24703 -825.24703 4.1183995 -13.821557 9.4585553 16.7182 -825.24703 0 872600 -825.24704 -825.24704 -5.6440364 -2.8411299 -9.5178303 -4.573149 -825.24704 0 872700 -825.24704 -825.24704 -5.1605531 -4.7559629 -2.0791544 -8.646542 -825.24704 0 872800 -825.24704 -825.24704 0.00051057213 0.01825527 -0.015070705 -0.001652849 -825.24704 0 872900 -825.24704 -825.24704 0.0084971932 0.015934324 0.0036599858 0.0058972701 -825.24704 0 873000 -825.24704 -825.24704 0.00021663007 0.0039808097 -0.0036804814 0.00034956192 -825.24704 0 873100 -825.24704 -825.24704 3.6747316e-07 -7.2690701e-07 1.2843325e-06 5.4499397e-07 -825.24704 0 873200 -825.24704 -825.24704 1.7710027e-08 2.1809384e-08 2.1003428e-08 1.031727e-08 -825.24704 0 873223 -825.24704 -825.24704 -1.2340672e-08 -5.2506398e-09 -1.361245e-08 -1.8158927e-08 -825.24704 0 Loop time of 1.38912 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.198279972 -825.247042755 -825.247042755 Force two-norm initial, final = 7.46637 3.05016e-11 Force max component initial, final = 7.20368 2.13785e-11 Final line search alpha, max atom move = 1 2.13785e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 75.77 Neigh | 0.1693 | 0.1693 | 0.1693 | 0.0 | 12.19 Comm | 0.050687 | 0.050687 | 0.050687 | 0.0 | 3.65 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.06 Other | | 0.1155 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 186 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 : 873223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873223 -825.73874 -825.73874 -2238.9633 104.24776 -1.9711742 -6819.1666 -825.73874 0 873300 -825.79855 -825.79855 10.607711 -36.404662 -16.144554 84.372349 -825.79855 0 873400 -825.80028 -825.80028 -10.650176 -30.089849 -11.364119 9.5034418 -825.80028 0 873500 -825.8003 -825.8003 -3.595439 10.23156 -7.0564067 -13.96147 -825.8003 0 873600 -825.8003 -825.8003 1.1161951 2.2355378 1.3624121 -0.24936467 -825.8003 0 873700 -825.8003 -825.8003 1.2414523 1.7857956 2.4787744 -0.54021302 -825.8003 0 873800 -825.8003 -825.8003 0.26794062 0.083394592 0.31597285 0.40445442 -825.8003 0 873900 -825.8003 -825.8003 0.6102152 0.59506748 0.52983279 0.70574534 -825.8003 0 874000 -825.8003 -825.8003 -0.61160749 -1.0227763 0.14745835 -0.95950453 -825.8003 0 874100 -825.8003 -825.8003 -0.079351105 -0.13404384 0.0032550638 -0.10726454 -825.8003 0 874200 -825.8003 -825.8003 -0.003046523 -0.0092279761 -0.0019907828 0.0020791898 -825.8003 0 874300 -825.8003 -825.8003 -0.00011736768 0.01115374 -0.0023206804 -0.009185163 -825.8003 0 874400 -825.8003 -825.8003 -6.086679e-07 -5.5972827e-07 -7.2301839e-07 -5.4325705e-07 -825.8003 0 874500 -825.8003 -825.8003 -1.4675957e-07 -1.4349861e-07 -1.1557271e-07 -1.8120739e-07 -825.8003 0 874531 -825.8003 -825.8003 2.2924456e-09 2.7214316e-08 -2.2637966e-08 2.3009874e-09 -825.8003 0 Loop time of 1.85597 on 1 procs for 1308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.738743411 -825.800299231 -825.800299231 Force two-norm initial, final = 8.31501 4.63221e-11 Force max component initial, final = 8.02393 3.20011e-11 Final line search alpha, max atom move = 1 3.20011e-11 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4607 | 1.4607 | 1.4607 | 0.0 | 78.70 Neigh | 0.17053 | 0.17053 | 0.17053 | 0.0 | 9.19 Comm | 0.065693 | 0.065693 | 0.065693 | 0.0 | 3.54 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.06 Other | | 0.1578 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59530 ave 59530 max 59530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59530 Ave neighs/atom = 513.19 Neighbor list builds = 186 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 : 874531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874531 -826.34448 -826.34448 -2403.2847 -30.704487 89.552733 -7268.7025 -826.34448 0 874600 -826.41551 -826.41551 342.95387 428.34806 326.60434 273.90922 -826.41551 0 874700 -826.41693 -826.41693 -72.682876 -33.436592 -19.887912 -164.72412 -826.41693 0 874800 -826.41701 -826.41701 -2.7534199 -14.925819 1.3188101 5.3467488 -826.41701 0 874900 -826.41701 -826.41701 -0.82006728 -0.84254388 -3.5397072 1.9220493 -826.41701 0 875000 -826.41701 -826.41701 -1.258285 -1.5019281 0.28730705 -2.5602338 -826.41701 0 875100 -826.41701 -826.41701 0.023548318 0.17174658 -0.018558834 -0.082542792 -826.41701 0 875200 -826.41701 -826.41701 -0.31685458 -0.088298751 -0.67218866 -0.19007634 -826.41701 0 875300 -826.41701 -826.41701 0.024403375 -0.071824943 0.083369197 0.061665872 -826.41701 0 875338 -826.41701 -826.41701 -0.0079829127 -0.0023144668 0.022634156 -0.044268427 -826.41701 0 Loop time of 1.28933 on 1 procs for 807 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 = -826.34447718 -826.417011955 -826.417011955 Force two-norm initial, final = 8.87213 5.93447e-05 Force max component initial, final = 8.54797 5.20619e-05 Final line search alpha, max atom move = 1 5.20619e-05 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92231 | 0.92231 | 0.92231 | 0.0 | 71.53 Neigh | 0.21667 | 0.21667 | 0.21667 | 0.0 | 16.80 Comm | 0.047999 | 0.047999 | 0.047999 | 0.0 | 3.72 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.06 Other | | 0.1014 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 238 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875338 -826.99815 -826.99815 -2589.8281 -279.93832 133.42578 -7622.9717 -826.99815 0 875400 -827.07515 -827.07515 49.796233 13.749497 82.81456 52.824643 -827.07515 0 875500 -827.07812 -827.07812 -58.720889 -11.075814 -124.65697 -40.42988 -827.07812 0 875600 -827.07818 -827.07818 -8.8910797 2.9962273 -16.792383 -12.877084 -827.07818 0 875700 -827.07818 -827.07818 -6.7536816 -6.1381362 -15.416763 1.293855 -827.07818 0 875800 -827.07818 -827.07818 0.70744546 6.2306517 0.57062417 -4.6789395 -827.07818 0 875900 -827.07818 -827.07818 0.72562374 0.74130238 0.4452503 0.99031855 -827.07818 0 876000 -827.07818 -827.07818 -0.024288978 0.043186521 -0.020623874 -0.09542958 -827.07818 0 876100 -827.07818 -827.07818 0.022194603 0.025756348 0.019967967 0.020859492 -827.07818 0 876200 -827.07818 -827.07818 0.0010462463 0.00090089886 0.00044295896 0.001794881 -827.07818 0 876300 -827.07818 -827.07818 1.1597142e-05 -7.9141896e-05 -4.9342849e-05 0.00016327617 -827.07818 0 876400 -827.07818 -827.07818 -2.8892686e-05 -3.0023306e-05 -2.9260824e-05 -2.7393928e-05 -827.07818 0 876500 -827.07818 -827.07818 -7.089733e-07 -4.2111624e-07 -7.1309037e-07 -9.927133e-07 -827.07818 0 876536 -827.07818 -827.07818 -2.885294e-08 -1.3038581e-08 -4.6350644e-08 -2.7169596e-08 -827.07818 0 Loop time of 1.75966 on 1 procs for 1198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.998152902 -827.078184952 -827.078184952 Force two-norm initial, final = 9.30843 1.08015e-10 Force max component initial, final = 8.95917 5.44442e-11 Final line search alpha, max atom move = 1 5.44442e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3816 | 1.3816 | 1.3816 | 0.0 | 78.51 Neigh | 0.17083 | 0.17083 | 0.17083 | 0.0 | 9.71 Comm | 0.061333 | 0.061333 | 0.061333 | 0.0 | 3.49 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.06 Other | | 0.1446 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 188 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876536 -827.66697 -827.66697 -2549.7902 -564.55788 321.94545 -7406.758 -827.66697 0 876600 -827.74207 -827.74207 -478.82266 -193.93664 -167.46287 -1075.0685 -827.74207 0 876700 -827.74491 -827.74491 -24.43105 -67.76678 14.547034 -20.073403 -827.74491 0 876800 -827.74494 -827.74494 -9.0246836 -7.4610156 -7.5971648 -12.01587 -827.74494 0 876900 -827.74494 -827.74494 -0.98340589 -0.39104873 4.5827712 -7.1419402 -827.74494 0 877000 -827.74494 -827.74494 -0.066438506 0.017510088 -0.026666572 -0.19015903 -827.74494 0 877100 -827.74494 -827.74494 -0.048119323 -0.10303988 -0.0091515752 -0.032166516 -827.74494 0 877200 -827.74494 -827.74494 -0.034148994 -0.033582382 -0.050768578 -0.018096022 -827.74494 0 877300 -827.74494 -827.74494 -0.00068731861 0.0071159881 -0.007260217 -0.0019177269 -827.74494 0 877400 -827.74494 -827.74494 1.1333e-07 8.94758e-08 1.1441818e-07 1.3609604e-07 -827.74494 0 877486 -827.74494 -827.74494 4.6955396e-09 6.6211365e-09 7.0706555e-09 3.9482675e-10 -827.74494 0 Loop time of 1.40557 on 1 procs for 950 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 = -827.66697303 -827.744940183 -827.744940183 Force two-norm initial, final = 9.08159 1.89441e-11 Force max component initial, final = 8.69967 8.30016e-12 Final line search alpha, max atom move = 1 8.30016e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0673 | 1.0673 | 1.0673 | 0.0 | 75.93 Neigh | 0.17066 | 0.17066 | 0.17066 | 0.0 | 12.14 Comm | 0.051229 | 0.051229 | 0.051229 | 0.0 | 3.64 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.06 Other | | 0.1153 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 187 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 : 877486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877486 -828.29197 -828.29197 -2382.2749 -946.23441 545.15342 -6745.7438 -828.29197 0 877500 -828.34356 -828.34356 -270.01409 1269.7487 -2189.703 109.91203 -828.34356 0 877600 -828.35611 -828.35611 -1.874237 1.1952412 -17.053618 10.235666 -828.35611 0 877700 -828.35617 -828.35617 41.882541 53.440109 28.301571 43.905942 -828.35617 0 877800 -828.35618 -828.35618 4.4329765 -2.6052915 15.334294 0.56992722 -828.35618 0 877900 -828.35618 -828.35618 2.6308974 1.6376978 3.8188769 2.4361176 -828.35618 0 878000 -828.35618 -828.35618 0.040252652 -0.22506364 0.43675525 -0.090933646 -828.35618 0 878100 -828.35618 -828.35618 -0.065804404 0.0021040995 -0.083179733 -0.11633758 -828.35618 0 878200 -828.35618 -828.35618 0.0064265228 -0.014239196 0.02039119 0.013127574 -828.35618 0 878300 -828.35618 -828.35618 1.9467742e-05 4.870402e-05 2.6158047e-05 -1.6458841e-05 -828.35618 0 878400 -828.35618 -828.35618 1.7208181e-07 2.9535792e-07 1.6600268e-07 5.4884834e-08 -828.35618 0 878500 -828.35618 -828.35618 1.503111e-08 -4.8151232e-08 2.7286223e-09 9.0515939e-08 -828.35618 0 878578 -828.35618 -828.35618 -2.8596335e-08 4.6980832e-09 2.6748936e-08 -1.1723603e-07 -828.35618 0 Loop time of 1.59351 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.291973028 -828.356181336 -828.356181336 Force two-norm initial, final = 8.34024 1.42705e-10 Force max component initial, final = 7.91865 1.37636e-10 Final line search alpha, max atom move = 1 1.37636e-10 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2237 | 1.2237 | 1.2237 | 0.0 | 76.79 Neigh | 0.17982 | 0.17982 | 0.17982 | 0.0 | 11.28 Comm | 0.057008 | 0.057008 | 0.057008 | 0.0 | 3.58 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.1318 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 198 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878578 -828.79479 -828.79479 -1868.5258 -1304.8572 888.98415 -5189.7043 -828.79479 0 878600 -828.82854 -828.82854 211.43999 409.99297 146.99233 77.334669 -828.82854 0 878700 -828.83332 -828.83332 -5.7819754 -4.2837795 0.47843548 -13.540582 -828.83332 0 878800 -828.83346 -828.83346 -13.737619 -6.7560874 -30.085886 -4.3708841 -828.83346 0 878900 -828.83347 -828.83347 -3.5347982 -4.4749652 11.84077 -17.970199 -828.83347 0 879000 -828.83347 -828.83347 0.20201597 0.20208815 0.051408899 0.35255086 -828.83347 0 879100 -828.83347 -828.83347 0.41799447 0.50169219 0.78518675 -0.032895522 -828.83347 0 879200 -828.83347 -828.83347 -0.022471514 -0.26467824 0.052038749 0.14522495 -828.83347 0 879300 -828.83347 -828.83347 0.0076463495 0.050339151 -0.059238654 0.031838551 -828.83347 0 879400 -828.83347 -828.83347 0.0017420225 0.0007957251 0.0041470501 0.00028329218 -828.83347 0 879458 -828.83347 -828.83347 0.00072197933 0.0047942177 -0.00067778687 -0.0019504929 -828.83347 0 Loop time of 1.31746 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.794786616 -828.833469753 -828.833469753 Force two-norm initial, final = 6.61504 6.19521e-06 Force max component initial, final = 6.08893 5.6229e-06 Final line search alpha, max atom move = 1 5.6229e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9882 | 0.9882 | 0.9882 | 0.0 | 75.01 Neigh | 0.17411 | 0.17411 | 0.17411 | 0.0 | 13.22 Comm | 0.047572 | 0.047572 | 0.047572 | 0.0 | 3.61 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.06 Other | | 0.1066 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 190 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 : 879458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879458 -829.09575 -829.09575 -1191.3075 -1705.323 1266.3361 -3134.9357 -829.09575 0 879500 -829.10833 -829.10833 -108.71669 -179.71254 220.10342 -366.54094 -829.10833 0 879600 -829.10904 -829.10904 22.359824 19.966194 19.880938 27.23234 -829.10904 0 879700 -829.10905 -829.10905 1.2939529 0.093093606 1.5698503 2.2189147 -829.10905 0 879800 -829.10905 -829.10905 -0.36309201 -0.28648677 -0.05844009 -0.74434916 -829.10905 0 879900 -829.10905 -829.10905 0.0055189835 -0.010955102 0.050417785 -0.022905733 -829.10905 0 880000 -829.10905 -829.10905 0.00090747819 0.00095025994 0.00071029607 0.0010618786 -829.10905 0 880100 -829.10905 -829.10905 -1.7450297e-05 -0.00015363613 0.00012444144 -2.3156198e-05 -829.10905 0 880200 -829.10905 -829.10905 2.0960417e-05 2.0629684e-05 2.1092338e-05 2.1159228e-05 -829.10905 0 880273 -829.10905 -829.10905 3.8418003e-09 1.020454e-08 -2.2489448e-09 3.569806e-09 -829.10905 0 Loop time of 1.2088 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 = -829.095752463 -829.109048468 -829.109048468 Force two-norm initial, final = 4.56735 6.68359e-11 Force max component initial, final = 3.67673 1.5969e-11 Final line search alpha, max atom move = 1 1.5969e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91672 | 0.91672 | 0.91672 | 0.0 | 75.84 Neigh | 0.14763 | 0.14763 | 0.14763 | 0.0 | 12.21 Comm | 0.043737 | 0.043737 | 0.043737 | 0.0 | 3.62 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.09983 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880273 -829.15924 -829.15924 -249.15721 -1759.0761 1595.7847 -584.18028 -829.15924 0 880300 -829.16006 -829.16006 18.275394 43.629595 0.077261867 11.119324 -829.16006 0 880400 -829.1601 -829.1601 -1.934029 -4.0562501 -4.9753439 3.2295072 -829.1601 0 880500 -829.1601 -829.1601 -0.31991238 -0.49315449 -0.494962 0.028379361 -829.1601 0 880600 -829.1601 -829.1601 0.019468499 0.030432734 -0.018790629 0.046763391 -829.1601 0 880700 -829.1601 -829.1601 6.3913403e-06 4.2564773e-06 7.9425086e-06 6.975035e-06 -829.1601 0 880800 -829.1601 -829.1601 -7.1334026e-08 -6.2753764e-08 -4.4662815e-08 -1.065855e-07 -829.1601 0 880826 -829.1601 -829.1601 -4.7796843e-07 -5.3677416e-07 -4.2944275e-07 -4.6768838e-07 -829.1601 0 Loop time of 0.787336 on 1 procs for 553 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 = -829.159236707 -829.160099809 -829.160099809 Force two-norm initial, final = 2.87446 1.02304e-09 Force max component initial, final = 2.06262 6.29514e-10 Final line search alpha, max atom move = 1 6.29514e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62196 | 0.62196 | 0.62196 | 0.0 | 79.00 Neigh | 0.069502 | 0.069502 | 0.069502 | 0.0 | 8.83 Comm | 0.027825 | 0.027825 | 0.027825 | 0.0 | 3.53 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.06 Other | | 0.06744 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 880826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880826 -829.01848 -829.01848 612.37752 -1694.3295 1859.9551 1671.507 -829.01848 0 880900 -829.02242 -829.02242 -63.579762 -62.718156 -116.01817 -12.002962 -829.02242 0 881000 -829.02248 -829.02248 0.51498305 0.72101853 0.70844127 0.11548935 -829.02248 0 881100 -829.02248 -829.02248 -1.0530337 0.037409483 -0.47986123 -2.7166495 -829.02248 0 881200 -829.02248 -829.02248 -0.15480772 -0.17097566 -0.16755102 -0.12589649 -829.02248 0 881300 -829.02248 -829.02248 -0.057185957 0.13642951 0.17734985 -0.48533723 -829.02248 0 881400 -829.02248 -829.02248 -0.010314276 -0.019840691 -0.024770018 0.013667881 -829.02248 0 881406 -829.02248 -829.02248 -0.0048406262 -0.0029165159 -0.0060137534 -0.0055916093 -829.02248 0 Loop time of 0.813505 on 1 procs for 580 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 = -829.018478833 -829.02248104 -829.02248104 Force two-norm initial, final = 3.58936 1.25951e-05 Force max component initial, final = 2.18081 7.0504e-06 Final line search alpha, max atom move = 1 7.0504e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64839 | 0.64839 | 0.64839 | 0.0 | 79.70 Neigh | 0.065022 | 0.065022 | 0.065022 | 0.0 | 7.99 Comm | 0.028903 | 0.028903 | 0.028903 | 0.0 | 3.55 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.07059 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 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 : 881406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881406 -828.75437 -828.75437 1145.116 -1508.8954 1831.9459 3112.2975 -828.75437 0 881500 -828.76654 -828.76654 10.447531 -6.8495662 8.6075353 29.584624 -828.76654 0 881600 -828.76662 -828.76662 2.8548474 5.9026052 7.8971017 -5.2351645 -828.76662 0 881700 -828.76662 -828.76662 4.6059457 1.4112576 6.9786178 5.4279618 -828.76662 0 881800 -828.76662 -828.76662 0.065383661 0.36209875 -0.022850293 -0.14309747 -828.76662 0 881900 -828.76662 -828.76662 -0.0064235204 0.00055645698 -0.0024547734 -0.017372245 -828.76662 0 882000 -828.76662 -828.76662 -0.00048346619 -0.0009350053 -0.00093036276 0.00041496948 -828.76662 0 882100 -828.76662 -828.76662 5.7339914e-05 -0.00042041411 0.00022437299 0.00036806086 -828.76662 0 882200 -828.76662 -828.76662 6.8759647e-07 -1.2563229e-07 1.9070083e-06 2.8141342e-07 -828.76662 0 882300 -828.76662 -828.76662 1.5928902e-07 6.8558842e-09 2.3925969e-07 2.3175148e-07 -828.76662 0 882316 -828.76662 -828.76662 4.6402013e-08 -4.3796129e-09 7.3016329e-08 7.0569324e-08 -828.76662 0 Loop time of 1.32559 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 = -828.754367376 -828.76662167 -828.76662167 Force two-norm initial, final = 4.71773 1.44153e-10 Force max component initial, final = 3.64959 8.56245e-11 Final line search alpha, max atom move = 1 8.56245e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 78.70 Neigh | 0.11937 | 0.11937 | 0.11937 | 0.0 | 9.01 Comm | 0.047251 | 0.047251 | 0.047251 | 0.0 | 3.56 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.06 Other | | 0.1147 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 132 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 : 882316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882316 -828.44569 -828.44569 1403.853 -1272.383 1686.545 3797.3971 -828.44569 0 882400 -828.46264 -828.46264 -46.080771 29.53303 -171.58597 3.8106283 -828.46264 0 882500 -828.46287 -828.46287 7.527204 1.1521556 15.51802 5.9114366 -828.46287 0 882600 -828.46288 -828.46288 -3.141782 -8.7472455 4.2625182 -4.9406187 -828.46288 0 882700 -828.46288 -828.46288 0.29242464 0.54927068 0.087508815 0.24049443 -828.46288 0 882800 -828.46288 -828.46288 0.28785644 -0.020991782 0.5667905 0.3177706 -828.46288 0 882900 -828.46288 -828.46288 0.12227397 0.14628825 -0.06408841 0.28462208 -828.46288 0 883000 -828.46288 -828.46288 0.02118244 0.018097213 0.038217681 0.0072324271 -828.46288 0 883027 -828.46288 -828.46288 -0.0028245879 -0.0054659682 -0.0023158224 -0.00069197301 -828.46288 0 Loop time of 1.08467 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.445692111 -828.462880717 -828.462880717 Force two-norm initial, final = 5.26182 2.14811e-05 Force max component initial, final = 4.45386 6.41359e-06 Final line search alpha, max atom move = 1 6.41359e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79687 | 0.79687 | 0.79687 | 0.0 | 73.47 Neigh | 0.16089 | 0.16089 | 0.16089 | 0.0 | 14.83 Comm | 0.039813 | 0.039813 | 0.039813 | 0.0 | 3.67 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.06 Other | | 0.08638 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59733 ave 59733 max 59733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59733 Ave neighs/atom = 514.94 Neighbor list builds = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883027 -828.14711 -828.14711 1373.6543 -1068.0678 1438.4064 3750.6243 -828.14711 0 883100 -828.16324 -828.16324 -106.42437 -180.87748 -52.684766 -85.710876 -828.16324 0 883200 -828.16372 -828.16372 -13.824165 14.053376 -31.984979 -23.54089 -828.16372 0 883300 -828.16372 -828.16372 0.59911977 1.2361391 0.20223539 0.35898485 -828.16372 0 883400 -828.16372 -828.16372 0.55342924 2.4951552 1.4762366 -2.3111041 -828.16372 0 883433 -828.16372 -828.16372 -0.21324997 0.24646506 -0.42874865 -0.45746633 -828.16372 0 Loop time of 0.672837 on 1 procs for 406 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.147107944 -828.163722808 -828.163722808 Force two-norm initial, final = 5.04389 0.000849736 Force max component initial, final = 4.40009 0.000536655 Final line search alpha, max atom move = 1 0.000536655 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45249 | 0.45249 | 0.45249 | 0.0 | 67.25 Neigh | 0.1448 | 0.1448 | 0.1448 | 0.0 | 21.52 Comm | 0.025731 | 0.025731 | 0.025731 | 0.0 | 3.82 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.05 Other | | 0.04938 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883433 -827.88925 -827.88925 1213.787 -811.56248 1177.7841 3275.1395 -827.88925 0 883500 -827.90164 -827.90164 -176.80089 -83.449352 -78.12015 -368.83317 -827.90164 0 883600 -827.90197 -827.90197 -20.713039 -47.446471 -1.7595389 -12.933107 -827.90197 0 883700 -827.90198 -827.90198 0.18765994 0.517006 -1.2456537 1.2916275 -827.90198 0 883800 -827.90198 -827.90198 0.28682858 0.43704895 0.62508705 -0.20165027 -827.90198 0 883900 -827.90198 -827.90198 0.046111589 0.053159441 0.014402696 0.070772631 -827.90198 0 884000 -827.90198 -827.90198 0.018453378 0.033858881 -0.012650225 0.034151477 -827.90198 0 884100 -827.90198 -827.90198 0.0069872771 0.010710885 -0.00049265191 0.010743598 -827.90198 0 884200 -827.90198 -827.90198 -0.00020747833 0.00030675084 -0.00058915641 -0.00034002941 -827.90198 0 884300 -827.90198 -827.90198 -2.1923116e-05 -4.3690368e-05 -1.7297823e-05 -4.7811563e-06 -827.90198 0 884400 -827.90198 -827.90198 -2.4726799e-07 -9.2390983e-07 -1.4931467e-06 1.6752525e-06 -827.90198 0 884411 -827.90198 -827.90198 -5.8461343e-08 2.241518e-08 -1.1772661e-07 -8.0072597e-08 -827.90198 0 Loop time of 1.41972 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 = -827.889246151 -827.901979859 -827.901979859 Force two-norm initial, final = 4.34194 2.70284e-10 Force max component initial, final = 3.84323 1.38171e-10 Final line search alpha, max atom move = 1 1.38171e-10 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0953 | 1.0953 | 1.0953 | 0.0 | 77.15 Neigh | 0.15451 | 0.15451 | 0.15451 | 0.0 | 10.88 Comm | 0.050855 | 0.050855 | 0.050855 | 0.0 | 3.58 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.06 Other | | 0.118 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 171 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 : 884411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884411 -827.68892 -827.68892 939.95191 -582.20227 850.09278 2551.9652 -827.68892 0 884500 -827.69663 -827.69663 -102.08847 -93.716167 -91.511498 -121.03775 -827.69663 0 884600 -827.69674 -827.69674 -1.1313045 -5.0675784 0.71261494 0.9610499 -827.69674 0 884700 -827.69674 -827.69674 -0.59173938 0.057651096 -2.0383668 0.20549753 -827.69674 0 884800 -827.69674 -827.69674 -2.1583232 -4.1290423 -0.34437957 -2.0015476 -827.69674 0 884900 -827.69674 -827.69674 -0.0046665584 -0.038267037 0.023873684 0.00039367754 -827.69674 0 885000 -827.69674 -827.69674 0.0015687313 0.16878864 -0.11268155 -0.051400889 -827.69674 0 885100 -827.69674 -827.69674 0.056803197 0.027542083 0.092569151 0.050298356 -827.69674 0 885200 -827.69674 -827.69674 -1.805814e-05 5.104257e-05 -6.7785361e-05 -3.7431628e-05 -827.69674 0 885300 -827.69674 -827.69674 3.030068e-07 1.7024787e-07 1.1301601e-07 6.2575652e-07 -827.69674 0 885397 -827.69674 -827.69674 9.2689895e-08 1.1904947e-08 2.007276e-08 2.4609198e-07 -827.69674 0 Loop time of 1.40076 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.688922844 -827.696739476 -827.696739476 Force two-norm initial, final = 3.34696 2.92549e-10 Force max component initial, final = 2.99529 2.88836e-10 Final line search alpha, max atom move = 1 2.88836e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1029 | 1.1029 | 1.1029 | 0.0 | 78.74 Neigh | 0.12825 | 0.12825 | 0.12825 | 0.0 | 9.16 Comm | 0.049579 | 0.049579 | 0.049579 | 0.0 | 3.54 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.119 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885397 -827.5544 -827.5544 614.00034 -421.29141 549.17814 1714.1143 -827.5544 0 885400 -827.55481 -827.55481 579.99156 299.78542 128.21062 1311.9786 -827.55481 0 885500 -827.55795 -827.55795 16.797369 -4.4623294 10.444695 44.409741 -827.55795 0 885600 -827.55798 -827.55798 0.40094377 0.90779965 1.1972775 -0.90224582 -827.55798 0 885700 -827.55798 -827.55798 -6.040872 -1.6482753 -8.7902384 -7.6841024 -827.55798 0 885800 -827.55798 -827.55798 -0.072021351 -0.11180133 -0.0034345475 -0.10082818 -827.55798 0 885900 -827.55798 -827.55798 -0.010655702 -0.021598673 -0.050672759 0.040304325 -827.55798 0 885930 -827.55798 -827.55798 0.044547199 0.041324666 0.064254631 0.0280623 -827.55798 0 Loop time of 0.815147 on 1 procs for 533 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 = -827.554403402 -827.557983036 -827.557983036 Force two-norm initial, final = 2.24819 0.00010289 Force max component initial, final = 2.01225 7.54384e-05 Final line search alpha, max atom move = 1 7.54384e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59621 | 0.59621 | 0.59621 | 0.0 | 73.14 Neigh | 0.12264 | 0.12264 | 0.12264 | 0.0 | 15.05 Comm | 0.030137 | 0.030137 | 0.030137 | 0.0 | 3.70 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.06 Other | | 0.06559 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 885930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885930 -827.49005 -827.49005 302.48036 -176.69757 273.83169 810.30695 -827.49005 0 886000 -827.49089 -827.49089 26.946348 46.24808 45.925637 -11.334673 -827.49089 0 886100 -827.4909 -827.4909 2.2480966 4.0284416 1.7011816 1.0146666 -827.4909 0 886200 -827.4909 -827.4909 -0.00087027916 0.93077448 0.38553348 -1.3189188 -827.4909 0 886300 -827.4909 -827.4909 0.019218199 -0.0080027288 -0.011818827 0.077476154 -827.4909 0 886400 -827.4909 -827.4909 0.039017345 0.0038844476 0.073318389 0.039849198 -827.4909 0 886500 -827.4909 -827.4909 -4.5042306e-07 2.842005e-05 -4.822739e-05 1.8456071e-05 -827.4909 0 886600 -827.4909 -827.4909 1.5640356e-08 7.9015821e-08 6.1803805e-08 -9.3898558e-08 -827.4909 0 886614 -827.4909 -827.4909 -8.0530171e-07 -4.3293267e-07 -1.0233558e-06 -9.5961661e-07 -827.4909 0 Loop time of 0.959776 on 1 procs for 684 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 = -827.49004501 -827.490902404 -827.490902404 Force two-norm initial, final = 1.06404 1.73401e-09 Force max component initial, final = 0.951361 1.20156e-09 Final line search alpha, max atom move = 1 1.20156e-09 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76116 | 0.76116 | 0.76116 | 0.0 | 79.31 Neigh | 0.079755 | 0.079755 | 0.079755 | 0.0 | 8.31 Comm | 0.034553 | 0.034553 | 0.034553 | 0.0 | 3.60 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.06 Other | | 0.08359 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 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 : 886614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886614 -827.49692 -827.49692 -11.090749 17.015359 -3.5756797 -46.711927 -827.49692 0 886700 -827.49692 -827.49692 0.90611042 0.85709679 1.431059 0.43017541 -827.49692 0 886800 -827.49692 -827.49692 0.1143002 0.57862362 0.47331501 -0.70903802 -827.49692 0 886900 -827.49692 -827.49692 -0.019005228 0.37607503 0.10577166 -0.53886238 -827.49692 0 887000 -827.49692 -827.49692 0.050524222 0.24458404 0.33383757 -0.42684894 -827.49692 0 887100 -827.49692 -827.49692 0.00026892111 -0.00010990444 -0.00081949004 0.0017361578 -827.49692 0 887200 -827.49692 -827.49692 2.4492926e-05 2.4971448e-05 2.0564503e-05 2.7942826e-05 -827.49692 0 887277 -827.49692 -827.49692 -1.6033561e-07 -8.7615282e-07 -1.063184e-06 1.4583299e-06 -827.49692 0 Loop time of 0.854047 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 = -827.496916469 -827.496920058 -827.496920058 Force two-norm initial, final = 0.0614135 2.48232e-09 Force max component initial, final = 0.0548468 1.7123e-09 Final line search alpha, max atom move = 1 1.7123e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7349 | 0.7349 | 0.7349 | 0.0 | 86.05 Neigh | 0.0089946 | 0.0089946 | 0.0089946 | 0.0 | 1.05 Comm | 0.02915 | 0.02915 | 0.02915 | 0.0 | 3.41 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.07 Other | | 0.08031 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887277 -827.57485 -827.57485 -361.89907 181.38837 -303.85213 -963.23347 -827.57485 0 887300 -827.57585 -827.57585 -5.7426212 47.375947 17.240524 -81.844334 -827.57585 0 887400 -827.57597 -827.57597 15.858999 34.790185 28.082617 -15.295806 -827.57597 0 887500 -827.57597 -827.57597 0.61200213 -0.24820146 -0.72368239 2.8078903 -827.57597 0 887600 -827.57597 -827.57597 0.00046999365 -0.40996718 0.2498488 0.16152836 -827.57597 0 887700 -827.57597 -827.57597 -0.02379323 -0.040210719 -0.01494151 -0.016227461 -827.57597 0 887800 -827.57597 -827.57597 -0.0040100928 0.0034626115 -0.0058201565 -0.0096727333 -827.57597 0 887900 -827.57597 -827.57597 0.0013089874 0.00080515114 0.0016230412 0.0014987699 -827.57597 0 887908 -827.57597 -827.57597 0.0081339012 0.011396133 0.0091411414 0.0038644292 -827.57597 0 Loop time of 0.915349 on 1 procs for 631 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 = -827.57484957 -827.575970043 -827.575970043 Force two-norm initial, final = 1.2458 1.78935e-05 Force max component initial, final = 1.13098 1.33795e-05 Final line search alpha, max atom move = 1 1.33795e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69557 | 0.69557 | 0.69557 | 0.0 | 75.99 Neigh | 0.1094 | 0.1094 | 0.1094 | 0.0 | 11.95 Comm | 0.033356 | 0.033356 | 0.033356 | 0.0 | 3.64 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.06 Other | | 0.07632 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 887908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887908 -827.72217 -827.72217 -603.12327 454.92911 -549.64611 -1714.6528 -827.72217 0 888000 -827.72606 -827.72606 -52.293388 -111.69731 -5.7513673 -39.431489 -827.72606 0 888100 -827.72609 -827.72609 4.1142886 -2.3042175 -0.74954614 15.396629 -827.72609 0 888200 -827.72609 -827.72609 1.5355419 2.9216222 -0.55232297 2.2373264 -827.72609 0 888300 -827.72609 -827.72609 -0.026805444 0.032666494 0.081762607 -0.19484543 -827.72609 0 888400 -827.72609 -827.72609 0.0070843037 -0.00011612889 0.026204783 -0.0048357433 -827.72609 0 888500 -827.72609 -827.72609 0.0063529996 0.0054001973 0.010345182 0.0033136197 -827.72609 0 888600 -827.72609 -827.72609 0.00023596379 0.00041075576 0.00010082465 0.00019631095 -827.72609 0 888667 -827.72609 -827.72609 -1.2131224e-05 0.00040097862 -0.00048948952 5.2117225e-05 -827.72609 0 Loop time of 1.04945 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.722166237 -827.726086834 -827.726086834 Force two-norm initial, final = 2.25947 7.53761e-07 Force max component initial, final = 2.0131 5.74627e-07 Final line search alpha, max atom move = 1 5.74627e-07 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83557 | 0.83557 | 0.83557 | 0.0 | 79.62 Neigh | 0.084281 | 0.084281 | 0.084281 | 0.0 | 8.03 Comm | 0.037288 | 0.037288 | 0.037288 | 0.0 | 3.55 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.09152 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 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 : 888667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888667 -827.93373 -827.93373 -914.24948 576.18238 -824.91282 -2494.018 -827.93373 0 888700 -827.94107 -827.94107 30.085104 8.0678431 39.270202 42.917266 -827.94107 0 888800 -827.94181 -827.94181 9.0141709 -8.9643547 21.716248 14.29062 -827.94181 0 888900 -827.94182 -827.94182 1.3178751 2.6148836 0.89477001 0.44397164 -827.94182 0 889000 -827.94182 -827.94182 -0.12414936 -0.14363505 -0.11093309 -0.11787994 -827.94182 0 889100 -827.94182 -827.94182 0.033060778 0.025112354 0.065228102 0.0088418777 -827.94182 0 889200 -827.94182 -827.94182 0.0017187703 0.0066801394 -0.0059623422 0.0044385137 -827.94182 0 889300 -827.94182 -827.94182 6.6219955e-05 -8.9972795e-05 0.00010107501 0.00018755765 -827.94182 0 889400 -827.94182 -827.94182 -2.502434e-07 -3.8574619e-07 -1.6806861e-07 -1.9691539e-07 -827.94182 0 889478 -827.94182 -827.94182 -4.4332795e-08 -4.5626142e-08 8.2788006e-09 -9.5651042e-08 -827.94182 0 Loop time of 1.14617 on 1 procs for 811 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 = -827.933729717 -827.941819303 -827.941819303 Force two-norm initial, final = 3.26859 1.28044e-10 Force max component initial, final = 2.92774 1.12288e-10 Final line search alpha, max atom move = 1 1.12288e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89525 | 0.89525 | 0.89525 | 0.0 | 78.11 Neigh | 0.11121 | 0.11121 | 0.11121 | 0.0 | 9.70 Comm | 0.041015 | 0.041015 | 0.041015 | 0.0 | 3.58 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.09784 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889478 -828.19966 -828.19966 -1114.4381 788.61222 -1075.3951 -3056.5315 -828.19966 0 889500 -828.21066 -828.21066 375.81887 64.574124 942.00698 120.8755 -828.21066 0 889600 -828.2121 -828.2121 62.404875 100.17869 89.353161 -2.3172241 -828.2121 0 889700 -828.21215 -828.21215 -1.8649677 -3.5409473 -1.8581946 -0.19576127 -828.21215 0 889800 -828.21215 -828.21215 -5.9396366 -10.932074 -2.7137546 -4.1730814 -828.21215 0 889900 -828.21215 -828.21215 -0.024247591 -0.0041635973 0.25311016 -0.32168933 -828.21215 0 890000 -828.21215 -828.21215 -0.26751545 -0.59118556 -0.3274616 0.1161008 -828.21215 0 890013 -828.21215 -828.21215 -0.1330735 -0.1363168 -0.19771004 -0.065193666 -828.21215 0 Loop time of 0.859738 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 = -828.199662358 -828.212152084 -828.212152084 Force two-norm initial, final = 4.05212 0.000389539 Force max component initial, final = 3.58741 0.00023201 Final line search alpha, max atom move = 1 0.00023201 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59447 | 0.59447 | 0.59447 | 0.0 | 69.15 Neigh | 0.16661 | 0.16661 | 0.16661 | 0.0 | 19.38 Comm | 0.032951 | 0.032951 | 0.032951 | 0.0 | 3.83 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.01 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.05 Other | | 0.06512 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 186 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890013 -828.50058 -828.50058 -1265.6446 973.1877 -1321.8876 -3448.2338 -828.50058 0 890100 -828.51613 -828.51613 19.149125 16.465739 8.9155937 32.066043 -828.51613 0 890200 -828.51643 -828.51643 -2.357561 0.90675638 -5.2551792 -2.7242603 -828.51643 0 890300 -828.51643 -828.51643 0.85789703 1.0034933 0.60550233 0.96469546 -828.51643 0 890400 -828.51643 -828.51643 0.53322598 0.94287073 0.53246819 0.12433902 -828.51643 0 890500 -828.51643 -828.51643 -0.51867109 -0.38777316 0.072160958 -1.2404011 -828.51643 0 890600 -828.51643 -828.51643 0.018902422 -0.04227229 0.45979689 -0.36081734 -828.51643 0 890700 -828.51643 -828.51643 0.1350614 -0.0056841756 0.35389097 0.056977393 -828.51643 0 890800 -828.51643 -828.51643 -0.13681971 -0.21536528 0.028922339 -0.22401617 -828.51643 0 890816 -828.51643 -828.51643 -0.024787984 0.087679232 -0.077415105 -0.08462808 -828.51643 0 Loop time of 1.19517 on 1 procs for 803 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 = -828.5005821 -828.516430738 -828.516430738 Force two-norm initial, final = 4.63249 0.000173221 Force max component initial, final = 4.04624 0.000102845 Final line search alpha, max atom move = 1 0.000102845 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89283 | 0.89283 | 0.89283 | 0.0 | 74.70 Neigh | 0.15964 | 0.15964 | 0.15964 | 0.0 | 13.36 Comm | 0.043756 | 0.043756 | 0.043756 | 0.0 | 3.66 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.09808 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 178 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890816 -828.80375 -828.80375 -1242.0493 1209.34 -1532.9423 -3402.5456 -828.80375 0 890900 -828.81921 -828.81921 16.247763 50.086496 -1.3263525 -0.016854683 -828.81921 0 891000 -828.81947 -828.81947 -9.4769317 -17.206157 -2.6427607 -8.581877 -828.81947 0 891100 -828.81947 -828.81947 -2.1263264 -3.6962125 -1.9622785 -0.72048821 -828.81947 0 891200 -828.81948 -828.81948 -1.1376693 -1.4974006 -0.24353062 -1.6720768 -828.81948 0 891300 -828.81948 -828.81948 -0.26476314 0.5332417 -0.15588783 -1.1716433 -828.81948 0 891400 -828.81948 -828.81948 -0.016609018 -0.053209877 -0.028975344 0.032358167 -828.81948 0 891500 -828.81948 -828.81948 -0.00022884787 -0.00023264338 -0.00019291226 -0.00026098797 -828.81948 0 891600 -828.81948 -828.81948 -1.1120932e-07 -1.2704331e-07 -8.9295491e-08 -1.1728916e-07 -828.81948 0 891700 -828.81948 -828.81948 3.8714384e-09 2.641832e-08 2.2436364e-08 -3.7240368e-08 -828.81948 0 891734 -828.81948 -828.81948 4.9307299e-08 1.0796114e-08 2.0798146e-08 1.1632764e-07 -828.81948 0 Loop time of 1.32541 on 1 procs for 918 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 = -828.803750863 -828.819476755 -828.819476755 Force two-norm initial, final = 4.74772 1.40256e-10 Force max component initial, final = 3.99162 1.36476e-10 Final line search alpha, max atom move = 1 1.36476e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.015 | 1.015 | 1.015 | 0.0 | 76.58 Neigh | 0.14989 | 0.14989 | 0.14989 | 0.0 | 11.31 Comm | 0.048148 | 0.048148 | 0.048148 | 0.0 | 3.63 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.06 Other | | 0.1114 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 166 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 : 891734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891734 -829.05507 -829.05507 -993.42081 1434.0342 -1685.6328 -2728.6638 -829.05507 0 891800 -829.06545 -829.06545 -13.552632 3.7308267 -31.694737 -12.693985 -829.06545 0 891900 -829.06566 -829.06566 -3.6190073 11.00483 -31.942058 10.080206 -829.06566 0 892000 -829.06567 -829.06567 -3.1213308 -6.1618298 1.5890997 -4.7912624 -829.06567 0 892100 -829.06567 -829.06567 1.6513989 1.1966844 2.7362848 1.0212276 -829.06567 0 892200 -829.06567 -829.06567 -0.37470385 0.17771259 -0.63461193 -0.66721222 -829.06567 0 892300 -829.06567 -829.06567 0.43749414 0.5253668 0.47006595 0.31704968 -829.06567 0 892400 -829.06567 -829.06567 0.04475666 -0.42863898 0.669593 -0.10668404 -829.06567 0 892500 -829.06567 -829.06567 0.018113837 0.021402048 0.017732684 0.01520678 -829.06567 0 892600 -829.06567 -829.06567 -0.00020364058 0.00028695907 -0.00057325524 -0.00032462557 -829.06567 0 892700 -829.06567 -829.06567 7.6345648e-05 6.1574161e-05 7.6861478e-05 9.0601305e-05 -829.06567 0 892800 -829.06567 -829.06567 1.614417e-06 6.6206252e-06 9.3209302e-06 -1.1098305e-05 -829.06567 0 892900 -829.06567 -829.06567 2.7253509e-09 -1.5905773e-09 1.5072415e-08 -5.3057852e-09 -829.06567 0 892925 -829.06567 -829.06567 -8.5717621e-09 -1.8620299e-08 -1.2484942e-08 5.3899539e-09 -829.06567 0 Loop time of 1.68605 on 1 procs for 1191 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 = -829.055068133 -829.065672842 -829.065672842 Force two-norm initial, final = 4.23031 4.52802e-11 Force max component initial, final = 3.20029 2.18295e-11 Final line search alpha, max atom move = 1 2.18295e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3218 | 1.3218 | 1.3218 | 0.0 | 78.40 Neigh | 0.15641 | 0.15641 | 0.15641 | 0.0 | 9.28 Comm | 0.060479 | 0.060479 | 0.060479 | 0.0 | 3.59 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0010669 | 0.0010669 | 0.0010669 | 0.0 | 0.06 Other | | 0.146 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 172 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 892925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892925 -829.18026 -829.18026 -470.89101 1650.0813 -1726.699 -1336.0554 -829.18026 0 893000 -829.18309 -829.18309 -3.9232843 -2.2365973 -2.6520129 -6.8812426 -829.18309 0 893100 -829.18316 -829.18316 -17.319053 -25.194528 -7.340346 -19.422286 -829.18316 0 893200 -829.18316 -829.18316 0.22460134 -2.1793778 -0.19280449 3.0459864 -829.18316 0 893300 -829.18316 -829.18316 -0.072663985 -0.14178846 0.12760791 -0.20381141 -829.18316 0 893400 -829.18316 -829.18316 0.049792567 0.081553827 0.038796479 0.029027395 -829.18316 0 893500 -829.18316 -829.18316 0.047594925 0.055182114 0.053738488 0.033864174 -829.18316 0 893600 -829.18316 -829.18316 0.0021259164 0.0061988249 -0.0028255734 0.0030044978 -829.18316 0 893700 -829.18316 -829.18316 -0.001821817 -0.0002868536 -0.0017299229 -0.0034486745 -829.18316 0 893800 -829.18316 -829.18316 -2.8598437e-06 -4.43403e-06 -2.0653881e-06 -2.0801129e-06 -829.18316 0 893900 -829.18316 -829.18316 2.6111621e-07 2.6914791e-07 2.8590514e-07 2.2829559e-07 -829.18316 0 894000 -829.18316 -829.18316 2.950037e-10 3.7898192e-09 1.4266413e-08 -1.7171221e-08 -829.18316 0 894002 -829.18316 -829.18316 2.1062337e-08 1.697641e-08 3.3438348e-09 4.2866767e-08 -829.18316 0 Loop time of 1.45965 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.180258794 -829.183159587 -829.183159587 Force two-norm initial, final = 3.24358 5.74442e-11 Force max component initial, final = 2.02477 5.02682e-11 Final line search alpha, max atom move = 1 5.02682e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1879 | 1.1879 | 1.1879 | 0.0 | 81.39 Neigh | 0.087615 | 0.087615 | 0.087615 | 0.0 | 6.00 Comm | 0.05179 | 0.05179 | 0.05179 | 0.0 | 3.55 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.06 Other | | 0.1311 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894002 -829.10241 -829.10241 352.64305 1785.1563 -1616.5152 889.28799 -829.10241 0 894100 -829.10387 -829.10387 9.3381341 21.158302 12.352041 -5.495941 -829.10387 0 894200 -829.10388 -829.10388 -1.5941407 -3.5788038 0.20556767 -1.409186 -829.10388 0 894300 -829.10388 -829.10388 0.43559159 0.31412384 -0.90309931 1.8957502 -829.10388 0 894400 -829.10388 -829.10388 0.3042347 0.14641992 0.63291593 0.13336825 -829.10388 0 894500 -829.10388 -829.10388 0.029239142 0.064443359 -0.042100552 0.065374621 -829.10388 0 894600 -829.10388 -829.10388 -0.00086701994 -0.0010551309 0.0021537796 -0.0036997085 -829.10388 0 894700 -829.10388 -829.10388 4.5013772e-05 -5.2145304e-05 -0.00011802724 0.00030521386 -829.10388 0 894800 -829.10388 -829.10388 -1.0283968e-07 -1.5974398e-07 -1.2806218e-07 -2.0712895e-08 -829.10388 0 894839 -829.10388 -829.10388 1.1034513e-07 -9.442544e-11 2.8731019e-07 4.3819638e-08 -829.10388 0 Loop time of 1.152 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 = -829.102413601 -829.103875491 -829.103875491 Force two-norm initial, final = 3.02653 3.45051e-10 Force max component initial, final = 2.09313 3.36975e-10 Final line search alpha, max atom move = 1 3.36975e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92207 | 0.92207 | 0.92207 | 0.0 | 80.04 Neigh | 0.087312 | 0.087312 | 0.087312 | 0.0 | 7.58 Comm | 0.040957 | 0.040957 | 0.040957 | 0.0 | 3.56 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.1008 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894839 -828.78127 -828.78127 1351.428 1743.4555 -1363.9511 3674.7797 -828.78127 0 894900 -828.7978 -828.7978 21.184024 17.30201 57.406462 -11.156401 -828.7978 0 895000 -828.79827 -828.79827 1.9392003 2.3769869 2.7826096 0.65800438 -828.79827 0 895100 -828.79827 -828.79827 -2.2249157 -2.402609 1.0420806 -5.3142187 -828.79827 0 895200 -828.79827 -828.79827 0.004523035 0.14306565 -0.044788268 -0.084708274 -828.79827 0 895300 -828.79827 -828.79827 -0.11117277 -0.0076408686 0.064446436 -0.39032387 -828.79827 0 895400 -828.79827 -828.79827 0.0042801846 0.016476764 -0.014764755 0.011128545 -828.79827 0 895500 -828.79827 -828.79827 0.0012155732 -0.0070581432 -0.00034453032 0.011049393 -828.79827 0 895600 -828.79827 -828.79827 0.00051822612 0.0012497956 -0.00026404956 0.00056893234 -828.79827 0 895700 -828.79827 -828.79827 2.9243393e-06 4.3867859e-06 2.4012065e-06 1.9850256e-06 -828.79827 0 895730 -828.79827 -828.79827 -1.122178e-07 -1.3347126e-07 -1.1620806e-07 -8.6974089e-08 -828.79827 0 Loop time of 1.25944 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.781273301 -828.798269455 -828.798269455 Force two-norm initial, final = 5.19524 2.88095e-10 Force max component initial, final = 4.30902 1.56526e-10 Final line search alpha, max atom move = 1 1.56526e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98087 | 0.98087 | 0.98087 | 0.0 | 77.88 Neigh | 0.12503 | 0.12503 | 0.12503 | 0.0 | 9.93 Comm | 0.045317 | 0.045317 | 0.045317 | 0.0 | 3.60 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.06 Other | | 0.1073 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895730 -828.24919 -828.24919 2302.4965 1524.9813 -1008.6186 6391.1268 -828.24919 0 895800 -828.29589 -828.29589 -163.64103 -15.750725 -291.2772 -183.89516 -828.29589 0 895900 -828.29674 -828.29674 6.1655697 -2.1570498 -2.0972799 22.751039 -828.29674 0 896000 -828.29675 -828.29675 1.7852421 2.6760917 -2.4272611 5.1068958 -828.29675 0 896100 -828.29676 -828.29676 0.26013646 0.0045546306 0.35723201 0.41862274 -828.29676 0 896200 -828.29676 -828.29676 0.43833595 0.60511316 0.79493973 -0.085045044 -828.29676 0 896300 -828.29676 -828.29676 0.18886768 0.13987007 0.51944198 -0.092708995 -828.29676 0 896400 -828.29676 -828.29676 0.4694881 0.38713768 0.41166695 0.60965968 -828.29676 0 896500 -828.29676 -828.29676 -0.25377434 -0.055359508 -0.34754227 -0.35842124 -828.29676 0 896600 -828.29676 -828.29676 0.039382748 0.076647963 0.051920916 -0.010420635 -828.29676 0 896700 -828.29676 -828.29676 -0.02912401 -0.038516992 -0.014801484 -0.034053554 -828.29676 0 896800 -828.29676 -828.29676 -7.0470969e-06 -4.2593972e-05 2.8883578e-05 -7.4308961e-06 -828.29676 0 896865 -828.29676 -828.29676 6.2324648e-06 5.741028e-06 6.492227e-06 6.4641395e-06 -828.29676 0 Loop time of 1.62821 on 1 procs for 1135 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.249192281 -828.296757758 -828.296757758 Force two-norm initial, final = 8.11252 1.27653e-08 Force max component initial, final = 7.49597 7.61848e-09 Final line search alpha, max atom move = 1 7.61848e-09 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2485 | 1.2485 | 1.2485 | 0.0 | 76.68 Neigh | 0.18189 | 0.18189 | 0.18189 | 0.0 | 11.17 Comm | 0.059351 | 0.059351 | 0.059351 | 0.0 | 3.65 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.06 Other | | 0.1372 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 204 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896865 -827.59413 -827.59413 2964.3317 1132.8188 -663.83386 8424.0103 -827.59413 0 896900 -827.6667 -827.6667 648.90031 880.01392 939.51659 127.17043 -827.6667 0 897000 -827.67129 -827.67129 -29.164921 167.4029 -122.56829 -132.32937 -827.67129 0 897100 -827.67152 -827.67152 -8.249035 5.8265321 -47.542426 16.968789 -827.67152 0 897200 -827.67154 -827.67154 0.50399865 -0.97967623 -0.77736709 3.2690393 -827.67154 0 897300 -827.67154 -827.67154 0.15912005 0.76555064 0.30944988 -0.59764036 -827.67154 0 897400 -827.67154 -827.67154 -0.09168987 -0.24981943 -0.027993841 0.0027436661 -827.67154 0 897500 -827.67154 -827.67154 0.23545327 0.12828619 0.26605642 0.31201718 -827.67154 0 897517 -827.67154 -827.67154 0.0699357 0.028319525 0.071360186 0.11012739 -827.67154 0 Loop time of 1.05894 on 1 procs for 652 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 = -827.594125102 -827.671542163 -827.671542163 Force two-norm initial, final = 10.4178 0.00018712 Force max component initial, final = 9.88425 0.000129203 Final line search alpha, max atom move = 1 0.000129203 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71598 | 0.71598 | 0.71598 | 0.0 | 67.61 Neigh | 0.22185 | 0.22185 | 0.22185 | 0.0 | 20.95 Comm | 0.040878 | 0.040878 | 0.040878 | 0.0 | 3.86 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.05 Other | | 0.07953 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 248 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897517 -826.9072 -826.9072 3241.591 694.7333 -388.47018 9418.5099 -826.9072 0 897600 -826.9987 -826.9987 -392.87201 -1198.6819 476.52011 -456.45428 -826.9987 0 897700 -827.00007 -827.00007 -19.598706 -62.196872 31.126942 -27.726188 -827.00007 0 897800 -827.00017 -827.00017 20.039993 -24.680415 46.835444 37.964951 -827.00017 0 897900 -827.00017 -827.00017 1.0871983 1.4574292 -0.19175408 1.9959197 -827.00017 0 898000 -827.00017 -827.00017 0.081103748 -0.68760954 1.4274711 -0.49655032 -827.00017 0 898100 -827.00017 -827.00017 -0.17020085 0.010657839 -0.23551195 -0.28574843 -827.00017 0 898200 -827.00017 -827.00017 -0.094753342 -0.091956177 -0.1821094 -0.010194451 -827.00017 0 898300 -827.00017 -827.00017 1.1474844e-05 -7.0593887e-05 7.5753632e-05 2.9264788e-05 -827.00017 0 898400 -827.00017 -827.00017 2.7097325e-06 -1.3887586e-05 2.7407877e-05 -5.3910938e-06 -827.00017 0 898500 -827.00017 -827.00017 3.1029924e-08 2.5448935e-08 7.3119374e-09 6.03289e-08 -827.00017 0 898530 -827.00017 -827.00017 -2.0000864e-08 -2.7690001e-08 -2.1392539e-08 -1.0920053e-08 -827.00017 0 Loop time of 1.5255 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.907199728 -827.000173863 -827.000173863 Force two-norm initial, final = 11.552 5.6205e-11 Force max component initial, final = 11.057 3.25298e-11 Final line search alpha, max atom move = 1 3.25298e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.125 | 1.125 | 1.125 | 0.0 | 73.75 Neigh | 0.22038 | 0.22038 | 0.22038 | 0.0 | 14.45 Comm | 0.056142 | 0.056142 | 0.056142 | 0.0 | 3.68 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.05 Other | | 0.123 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 247 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898530 -826.2475 -826.2475 3217.7299 276.22913 -194.26825 9571.2289 -826.2475 0 898600 -826.33903 -826.33903 -224.40913 -166.87358 -197.68174 -308.67208 -826.33903 0 898700 -826.34101 -826.34101 89.724583 33.968392 65.102666 170.10269 -826.34101 0 898800 -826.34105 -826.34105 -30.065658 -11.18893 -36.797981 -42.210062 -826.34105 0 898900 -826.34106 -826.34106 -0.35435914 -0.64559054 -0.28482719 -0.13265969 -826.34106 0 899000 -826.34106 -826.34106 0.043469152 0.078439088 0.081463524 -0.029495156 -826.34106 0 899100 -826.34106 -826.34106 0.010460277 0.0053000578 0.0049683235 0.021112451 -826.34106 0 899200 -826.34106 -826.34106 -0.00044939185 -0.0008866404 -0.0011923015 0.00073076629 -826.34106 0 899300 -826.34106 -826.34106 3.6959091e-08 -8.9591952e-06 8.1554298e-06 9.1464271e-07 -826.34106 0 899376 -826.34106 -826.34106 2.096106e-08 3.9323656e-08 -4.4283585e-08 6.7843108e-08 -826.34106 0 Loop time of 1.25569 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 = -826.247496536 -826.341058414 -826.341058414 Force two-norm initial, final = 11.6994 1.57225e-10 Force max component initial, final = 11.2429 7.96866e-11 Final line search alpha, max atom move = 1 7.96866e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92925 | 0.92925 | 0.92925 | 0.0 | 74.00 Neigh | 0.17662 | 0.17662 | 0.17662 | 0.0 | 14.07 Comm | 0.046484 | 0.046484 | 0.046484 | 0.0 | 3.70 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.1024 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 197 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899376 -825.64659 -825.64659 3013.7122 2.7492374 -72.716234 9111.1035 -825.64659 0 899400 -825.72201 -825.72201 829.94221 43.091676 1484.4204 962.3146 -825.72201 0 899500 -825.72986 -825.72986 -134.93241 -157.20634 -42.960427 -204.63047 -825.72986 0 899600 -825.73021 -825.73021 8.3959808 10.791975 3.0657193 11.330248 -825.73021 0 899700 -825.73022 -825.73022 -9.7844638 -3.8530783 -19.772594 -5.7277192 -825.73022 0 899800 -825.73023 -825.73023 0.74104032 1.9119554 -0.089132073 0.40029764 -825.73023 0 899900 -825.73023 -825.73023 -0.15069935 -0.49682967 -0.013347433 0.058079044 -825.73023 0 900000 -825.73023 -825.73023 -0.0015078031 -0.001163422 0.0027932954 -0.0061532827 -825.73023 0 900058 -825.73023 -825.73023 0.0024108646 0.0059597391 0.0025676329 -0.0012947781 -825.73023 0 Loop time of 1.06944 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.646591746 -825.730227552 -825.730227552 Force two-norm initial, final = 11.1245 9.18095e-06 Force max component initial, final = 10.709 7.0099e-06 Final line search alpha, max atom move = 1 7.0099e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74762 | 0.74762 | 0.74762 | 0.0 | 69.91 Neigh | 0.19642 | 0.19642 | 0.19642 | 0.0 | 18.37 Comm | 0.040958 | 0.040958 | 0.040958 | 0.0 | 3.83 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.05 Other | | 0.08373 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 217 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900058 -825.11519 -825.11519 2709.9317 -188.90882 -11.158556 8329.8625 -825.11519 0 900100 -825.18086 -825.18086 -163.46862 396.14812 -529.61632 -356.93766 -825.18086 0 900200 -825.18418 -825.18418 -39.367774 81.148962 -145.54839 -53.703897 -825.18418 0 900300 -825.18463 -825.18463 -5.4423888 -6.4722258 -2.9916763 -6.8632642 -825.18463 0 900400 -825.18464 -825.18464 -9.7455275 -1.4635493 13.684212 -41.457245 -825.18464 0 900500 -825.18464 -825.18464 -0.82064236 -0.96519837 0.17157156 -1.6683002 -825.18464 0 900600 -825.18464 -825.18464 -0.25729958 -0.43001843 -0.074427825 -0.26745248 -825.18464 0 900700 -825.18464 -825.18464 -0.77985474 -1.5272198 -0.34859572 -0.46374873 -825.18464 0 900800 -825.18464 -825.18464 -0.33126782 0.66141317 0.42361102 -2.0788277 -825.18464 0 900900 -825.18464 -825.18464 0.22800454 0.28333997 0.15105919 0.24961446 -825.18464 0 901000 -825.18464 -825.18464 0.00032307555 -0.016552387 -0.0044901598 0.022011774 -825.18464 0 901100 -825.18464 -825.18464 0.028883495 0.0019793677 0.035199196 0.04947192 -825.18464 0 901200 -825.18464 -825.18464 6.7137752e-05 -0.00023062695 -0.00069132895 0.0011233692 -825.18464 0 901267 -825.18464 -825.18464 -0.00034744841 -0.00049223112 1.0296039e-05 -0.00056041016 -825.18464 0 Loop time of 1.7132 on 1 procs for 1209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.115194322 -825.184642274 -825.184642274 Force two-norm initial, final = 10.1657 8.79506e-07 Force max component initial, final = 9.79661 6.59072e-07 Final line search alpha, max atom move = 1 6.59072e-07 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3336 | 1.3336 | 1.3336 | 0.0 | 77.84 Neigh | 0.16796 | 0.16796 | 0.16796 | 0.0 | 9.80 Comm | 0.062693 | 0.062693 | 0.062693 | 0.0 | 3.66 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.06 Other | | 0.1477 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901267 -825.12186 -825.12186 292.20637 88.304305 -97.052733 885.36753 -825.12186 0 901300 -825.12267 -825.12267 -167.86831 -89.557102 -397.15891 -16.888921 -825.12267 0 901400 -825.12274 -825.12274 -3.9496353 6.8324733 -10.460854 -8.2205249 -825.12274 0 901500 -825.12274 -825.12274 -0.26225552 2.5174088 -1.2911087 -2.0130667 -825.12274 0 901600 -825.12274 -825.12274 0.11525498 0.1861954 0.30455644 -0.14498691 -825.12274 0 901700 -825.12274 -825.12274 -0.10136356 0.098124374 -0.097467382 -0.30474768 -825.12274 0 901800 -825.12274 -825.12274 -0.08054786 -0.090322902 -0.062143615 -0.089177063 -825.12274 0 901900 -825.12274 -825.12274 -0.0038558524 -0.014807776 0.011903289 -0.0086630705 -825.12274 0 902000 -825.12274 -825.12274 -0.00064203002 0.0052859566 0.0096411067 -0.016853153 -825.12274 0 902100 -825.12274 -825.12274 0.001285623 0.0018790883 0.0014623497 0.00051543099 -825.12274 0 902200 -825.12274 -825.12274 1.1781567e-06 8.7939908e-06 1.3063623e-05 -1.8323143e-05 -825.12274 0 902300 -825.12274 -825.12274 9.8931147e-09 -3.1241313e-08 9.0466838e-08 -2.9546182e-08 -825.12274 0 902400 -825.12274 -825.12274 1.1429264e-08 1.1958714e-08 1.6905979e-08 5.4230983e-09 -825.12274 0 902401 -825.12274 -825.12274 -1.9708953e-08 -6.669569e-09 -7.3692705e-09 -4.5088021e-08 -825.12274 0 Loop time of 1.51804 on 1 procs for 1134 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 = -825.121864962 -825.122743329 -825.122743329 Force two-norm initial, final = 1.09036 6.03294e-11 Force max component initial, final = 1.04186 5.30573e-11 Final line search alpha, max atom move = 1 5.30573e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2531 | 1.2531 | 1.2531 | 0.0 | 82.55 Neigh | 0.07049 | 0.07049 | 0.07049 | 0.0 | 4.64 Comm | 0.053993 | 0.053993 | 0.053993 | 0.0 | 3.56 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.06 Other | | 0.1393 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59474 Ave neighs/atom = 512.707 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 : 902401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902401 -824.59583 -824.59583 2375.9151 -267.67251 4.3429785 7391.0747 -824.59583 0 902500 -824.64943 -824.64943 16.869999 9.9035771 2.910281 37.796139 -824.64943 0 902600 -824.65026 -824.65026 -0.14556412 -1.1237421 -1.8878207 2.5748704 -824.65026 0 902700 -824.65026 -824.65026 0.063662531 -6.0589778 1.7725675 4.4773979 -824.65026 0 902800 -824.65026 -824.65026 -1.2885837 2.1449267 -3.0667483 -2.9439295 -824.65026 0 902900 -824.65026 -824.65026 -0.22317254 -0.37137264 -0.24313762 -0.055007353 -824.65026 0 903000 -824.65026 -824.65026 0.21265307 0.06761979 0.37376716 0.19657225 -824.65026 0 903100 -824.65026 -824.65026 -0.066546056 0.049428917 -0.089479856 -0.15958723 -824.65026 0 903200 -824.65026 -824.65026 0.0031913335 0.0030098344 -0.004802803 0.011366969 -824.65026 0 903300 -824.65026 -824.65026 -0.012987956 0.049011019 -0.046300163 -0.041674724 -824.65026 0 903400 -824.65026 -824.65026 0.00020828373 0.00029509867 6.6910771e-06 0.00032306146 -824.65026 0 903500 -824.65026 -824.65026 -4.6457734e-06 5.7029928e-05 -6.9364987e-05 -1.6022611e-06 -824.65026 0 903600 -824.65026 -824.65026 1.1554835e-07 2.1580212e-07 2.8110567e-07 -1.5026273e-07 -824.65026 0 903644 -824.65026 -824.65026 2.0978992e-08 5.2980875e-08 -1.4897014e-08 2.4853115e-08 -824.65026 0 Loop time of 1.7485 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.595833296 -824.650263588 -824.650263588 Force two-norm initial, final = 9.01708 7.43687e-11 Force max component initial, final = 8.69804 6.23856e-11 Final line search alpha, max atom move = 1 6.23856e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3695 | 1.3695 | 1.3695 | 0.0 | 78.33 Neigh | 0.16516 | 0.16516 | 0.16516 | 0.0 | 9.45 Comm | 0.062765 | 0.062765 | 0.062765 | 0.0 | 3.59 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.06 Other | | 0.1498 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 184 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903644 -824.21097 -824.21097 1986.6094 -348.79148 11.705783 6296.914 -824.21097 0 903700 -824.24967 -824.24967 45.852248 46.665697 92.081696 -1.1906504 -824.24967 0 903800 -824.25092 -824.25092 -78.500606 -19.375541 -136.07136 -80.054919 -824.25092 0 903900 -824.25095 -824.25095 0.74665764 0.53525416 0.22889364 1.4758251 -824.25095 0 904000 -824.25095 -824.25095 -0.056364053 0.11829496 -0.68191189 0.39452477 -824.25095 0 904100 -824.25095 -824.25095 -0.014125202 0.0056929141 -0.019647236 -0.028421284 -824.25095 0 904200 -824.25095 -824.25095 -0.00020781968 -0.00010937678 -0.00042849941 -8.5582855e-05 -824.25095 0 904300 -824.25095 -824.25095 -6.5740099e-07 -4.3945657e-09 -1.722035e-06 -2.4577334e-07 -824.25095 0 904341 -824.25095 -824.25095 5.0536459e-07 5.0696728e-07 4.1115077e-07 5.9797574e-07 -824.25095 0 Loop time of 1.06813 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.210972139 -824.250950494 -824.250950494 Force two-norm initial, final = 7.68729 1.11908e-09 Force max component initial, final = 7.41421 7.04076e-10 Final line search alpha, max atom move = 1 7.04076e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76725 | 0.76725 | 0.76725 | 0.0 | 71.83 Neigh | 0.17546 | 0.17546 | 0.17546 | 0.0 | 16.43 Comm | 0.0401 | 0.0401 | 0.0401 | 0.0 | 3.75 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.08458 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 194 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904341 -823.8939 -823.8939 1626.7608 -369.31397 27.391673 5222.2047 -823.8939 0 904400 -823.9209 -823.9209 -167.41298 155.87906 26.992313 -685.11032 -823.9209 0 904500 -823.9217 -823.9217 -13.972438 -35.906518 17.703436 -23.714231 -823.9217 0 904600 -823.92172 -823.92172 4.3628359 7.2500413 9.46027 -3.6218035 -823.92172 0 904700 -823.92172 -823.92172 0.9413028 0.8878483 0.91958229 1.0164778 -823.92172 0 904800 -823.92172 -823.92172 -0.0017479078 0.00099702568 -0.0014924496 -0.0047482994 -823.92172 0 904900 -823.92172 -823.92172 0.0056214496 0.0077220958 0.0033431219 0.0057991311 -823.92172 0 905000 -823.92172 -823.92172 -0.00016403936 -0.00023052147 -5.7202951e-05 -0.00020439365 -823.92172 0 905100 -823.92172 -823.92172 5.2431926e-06 7.1306598e-06 3.3804216e-06 5.2184964e-06 -823.92172 0 905117 -823.92172 -823.92172 4.3579618e-08 1.725606e-07 5.4254791e-07 -5.8436966e-07 -823.92172 0 Loop time of 1.15311 on 1 procs for 776 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 = -823.893897606 -823.921719795 -823.921719795 Force two-norm initial, final = 6.37969 1.04799e-09 Force max component initial, final = 6.15157 6.88367e-10 Final line search alpha, max atom move = 1 6.88367e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8573 | 0.8573 | 0.8573 | 0.0 | 74.35 Neigh | 0.15865 | 0.15865 | 0.15865 | 0.0 | 13.76 Comm | 0.042458 | 0.042458 | 0.042458 | 0.0 | 3.68 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.0939 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905117 -823.64105 -823.64105 1295.4311 -329.28315 35.266833 4180.3095 -823.64105 0 905200 -823.65876 -823.65876 122.61316 173.07761 92.380404 102.38146 -823.65876 0 905300 -823.65909 -823.65909 20.923759 71.196377 32.996425 -41.421525 -823.65909 0 905400 -823.65911 -823.65911 0.13835464 2.5994086 -1.2258305 -0.95851417 -823.65911 0 905500 -823.65911 -823.65911 0.39315164 0.54215546 0.87311669 -0.23581721 -823.65911 0 905600 -823.65911 -823.65911 0.4159876 0.41879344 0.23004207 0.59912728 -823.65911 0 905700 -823.65911 -823.65911 0.040283014 -0.12237746 0.18222644 0.061000064 -823.65911 0 905800 -823.65911 -823.65911 0.16891511 0.31081084 0.072721643 0.12321284 -823.65911 0 905900 -823.65911 -823.65911 -0.0086211998 -0.0056482974 -0.0086654164 -0.011549886 -823.65911 0 906000 -823.65911 -823.65911 -8.3195402e-05 -0.00031673779 -0.00019037485 0.00025752643 -823.65911 0 906100 -823.65911 -823.65911 -3.2607246e-07 -3.0466775e-07 -1.1541518e-07 -5.5813445e-07 -823.65911 0 906168 -823.65911 -823.65911 8.1465324e-09 -1.3525417e-09 -1.0598405e-08 3.6390544e-08 -823.65911 0 Loop time of 1.51255 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.641048043 -823.659107668 -823.659107668 Force two-norm initial, final = 5.10876 8.54182e-11 Force max component initial, final = 4.92613 4.28833e-11 Final line search alpha, max atom move = 1 4.28833e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1592 | 1.1592 | 1.1592 | 0.0 | 76.64 Neigh | 0.17056 | 0.17056 | 0.17056 | 0.0 | 11.28 Comm | 0.054766 | 0.054766 | 0.054766 | 0.0 | 3.62 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.06 Other | | 0.127 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906168 -823.44904 -823.44904 970.97495 -263.05165 3.6584301 3172.3181 -823.44904 0 906200 -823.45877 -823.45877 20.200425 71.907869 4.5436314 -15.850224 -823.45877 0 906300 -823.4596 -823.4596 105.30309 93.730148 109.84205 112.33708 -823.4596 0 906400 -823.45961 -823.45961 0.89152471 8.3068352 -0.90401543 -4.7282456 -823.45961 0 906500 -823.45961 -823.45961 -0.32243546 -0.38512265 -2.3386829 1.7564992 -823.45961 0 906564 -823.45961 -823.45961 0.25061679 0.094313651 0.81343886 -0.15590216 -823.45961 0 Loop time of 0.664788 on 1 procs for 396 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 = -823.449038167 -823.459608968 -823.459608968 Force two-norm initial, final = 3.87741 0.000994081 Force max component initial, final = 3.73946 0.000959074 Final line search alpha, max atom move = 1 0.000959074 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43663 | 0.43663 | 0.43663 | 0.0 | 65.68 Neigh | 0.15329 | 0.15329 | 0.15329 | 0.0 | 23.06 Comm | 0.025998 | 0.025998 | 0.025998 | 0.0 | 3.91 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.05 Other | | 0.04843 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 170 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 : 906564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906564 -823.31517 -823.31517 657.79558 -216.55997 11.332994 2178.6137 -823.31517 0 906600 -823.31998 -823.31998 -124.73467 -192.15074 -65.662238 -116.39103 -823.31998 0 906700 -823.32028 -823.32028 39.56158 21.35551 49.642793 47.686437 -823.32028 0 906800 -823.3203 -823.3203 -1.0197866 -0.48760602 -1.6728871 -0.89886657 -823.3203 0 906900 -823.3203 -823.3203 0.061482278 0.071117083 -0.015809244 0.129139 -823.3203 0 907000 -823.3203 -823.3203 -0.000394565 -0.00067438562 -0.00057311511 6.3805727e-05 -823.3203 0 907092 -823.3203 -823.3203 7.5936019e-09 3.7874355e-08 -4.3523413e-08 2.8429864e-08 -823.3203 0 Loop time of 0.783335 on 1 procs for 528 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 = -823.315168688 -823.32030334 -823.32030334 Force two-norm initial, final = 2.66818 2.88877e-10 Force max component initial, final = 2.56873 5.31938e-11 Final line search alpha, max atom move = 1 5.31938e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58207 | 0.58207 | 0.58207 | 0.0 | 74.31 Neigh | 0.10787 | 0.10787 | 0.10787 | 0.0 | 13.77 Comm | 0.028877 | 0.028877 | 0.028877 | 0.0 | 3.69 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.06 Other | | 0.06397 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59378 ave 59378 max 59378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59378 Ave neighs/atom = 511.879 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907092 -823.23756 -823.23756 369.69129 -127.42213 -10.603928 1247.0999 -823.23756 0 907100 -823.23869 -823.23869 -209.87381 -258.16712 -474.53912 103.08482 -823.23869 0 907200 -823.23927 -823.23927 -16.311388 -42.790366 4.7473755 -10.891173 -823.23927 0 907300 -823.23929 -823.23929 -0.28611922 -1.2464132 -0.41903725 0.80709278 -823.23929 0 907400 -823.23929 -823.23929 -0.87855751 -1.0483298 -1.3517022 -0.23564054 -823.23929 0 907500 -823.23929 -823.23929 0.053680588 0.46639967 0.021537259 -0.32689516 -823.23929 0 907600 -823.23929 -823.23929 0.012755532 -0.060561794 0.0099200771 0.088908312 -823.23929 0 907700 -823.23929 -823.23929 0.21479813 0.21272206 0.38975864 0.041913696 -823.23929 0 907800 -823.23929 -823.23929 0.0038316625 0.012389408 0.012505602 -0.013400022 -823.23929 0 907900 -823.23929 -823.23929 0.00016892287 0.00025196153 9.5512662e-05 0.00015929442 -823.23929 0 908000 -823.23929 -823.23929 6.6291438e-06 1.9538989e-05 6.7469281e-06 -6.3984854e-06 -823.23929 0 908100 -823.23929 -823.23929 -2.3868574e-08 -8.693181e-09 -7.6151322e-08 1.323878e-08 -823.23929 0 908149 -823.23929 -823.23929 -4.2527298e-08 -5.2356666e-08 -1.9372012e-08 -5.5853215e-08 -823.23929 0 Loop time of 1.45119 on 1 procs for 1057 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 = -823.237557482 -823.239290959 -823.239290959 Force two-norm initial, final = 1.52857 1.71179e-10 Force max component initial, final = 1.47066 6.58657e-11 Final line search alpha, max atom move = 1 6.58657e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1649 | 1.1649 | 1.1649 | 0.0 | 80.27 Neigh | 0.10501 | 0.10501 | 0.10501 | 0.0 | 7.24 Comm | 0.051601 | 0.051601 | 0.051601 | 0.0 | 3.56 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.06 Other | | 0.1285 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59374 ave 59374 max 59374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59374 Ave neighs/atom = 511.845 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908149 -823.21512 -823.21512 138.64417 15.307639 5.1720834 395.4528 -823.21512 0 908200 -823.21528 -823.21528 -3.184938 -13.135966 -35.467316 39.048469 -823.21528 0 908300 -823.21528 -823.21528 -1.6514434 -4.0482785 -0.90844411 0.0023923215 -823.21528 0 908400 -823.21528 -823.21528 0.071340615 0.13254835 -0.054363807 0.1358373 -823.21528 0 908500 -823.21528 -823.21528 0.0069393828 0.0070433282 0.0061640806 0.0076107397 -823.21528 0 908600 -823.21528 -823.21528 5.0582848e-07 1.2346759e-05 2.8365875e-06 -1.3665861e-05 -823.21528 0 908685 -823.21528 -823.21528 1.1380992e-06 1.7521197e-06 4.824826e-07 1.1796952e-06 -823.21528 0 Loop time of 0.745546 on 1 procs for 536 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 = -823.215115483 -823.215281334 -823.215281334 Force two-norm initial, final = 0.481147 2.56674e-09 Force max component initial, final = 0.466388 2.06648e-09 Final line search alpha, max atom move = 1 2.06648e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5959 | 0.5959 | 0.5959 | 0.0 | 79.93 Neigh | 0.056249 | 0.056249 | 0.056249 | 0.0 | 7.54 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 3.70 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.06 Other | | 0.06521 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 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 : 908685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908685 -823.24705 -823.24705 -145.81169 48.212566 -0.089215743 -485.55841 -823.24705 0 908700 -823.24727 -823.24727 99.154775 98.994282 28.710591 169.75945 -823.24727 0 908800 -823.24732 -823.24732 -2.5718085 -1.0118953 -2.3420745 -4.3614556 -823.24732 0 908900 -823.24732 -823.24732 0.79951481 1.9135673 -0.3222149 0.807192 -823.24732 0 909000 -823.24732 -823.24732 0.25912529 0.060024646 0.048370191 0.66898102 -823.24732 0 909100 -823.24732 -823.24732 -0.024632899 0.068984928 -0.040523886 -0.10235974 -823.24732 0 909200 -823.24732 -823.24732 0.00049832239 0.00058545616 0.0005521609 0.0003573501 -823.24732 0 909300 -823.24732 -823.24732 5.4932449e-06 -4.0688016e-05 1.9254876e-05 3.7912875e-05 -823.24732 0 909400 -823.24732 -823.24732 -2.7823166e-08 9.6478435e-09 -5.0299603e-08 -4.2817739e-08 -823.24732 0 909499 -823.24732 -823.24732 -1.3155e-08 -1.0526762e-08 -5.1004437e-09 -2.3837794e-08 -823.24732 0 Loop time of 1.10059 on 1 procs for 814 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 = -823.247048799 -823.247321542 -823.247321542 Force two-norm initial, final = 0.594743 4.04225e-11 Force max component initial, final = 0.572676 2.81147e-11 Final line search alpha, max atom move = 1 2.81147e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90541 | 0.90541 | 0.90541 | 0.0 | 82.27 Neigh | 0.057793 | 0.057793 | 0.057793 | 0.0 | 5.25 Comm | 0.038754 | 0.038754 | 0.038754 | 0.0 | 3.52 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.06 Other | | 0.09777 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59395 ave 59395 max 59395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59395 Ave neighs/atom = 512.026 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 : 909499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909499 -823.33405 -823.33405 -396.72841 129.83704 1.4339988 -1321.4563 -823.33405 0 909500 -823.33415 -823.33415 196.07914 299.77049 253.25269 35.214246 -823.33415 0 909600 -823.33607 -823.33607 -17.211034 7.6175881 -33.886334 -25.364355 -823.33607 0 909700 -823.33609 -823.33609 -0.75772461 -0.27138008 0.020417578 -2.0222113 -823.33609 0 909800 -823.33609 -823.33609 0.013300985 0.035897795 0.07001989 -0.066014732 -823.33609 0 909900 -823.33609 -823.33609 0.08668816 0.2968538 -0.48812296 0.45133364 -823.33609 0 910000 -823.33609 -823.33609 0.0011689208 -0.00287275 0.0040120308 0.0023674815 -823.33609 0 910100 -823.33609 -823.33609 0.0019172845 0.0021106793 0.0094891728 -0.0058479987 -823.33609 0 910200 -823.33609 -823.33609 2.4151182e-05 -0.00011350979 5.4411652e-05 0.00013155168 -823.33609 0 910300 -823.33609 -823.33609 1.4421219e-07 1.1766838e-07 1.4131288e-07 1.7365531e-07 -823.33609 0 910307 -823.33609 -823.33609 -8.5951028e-08 -1.5399279e-07 -3.1397672e-09 -1.0072053e-07 -823.33609 0 Loop time of 1.16991 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.334050902 -823.336091532 -823.336091532 Force two-norm initial, final = 1.61841 2.94547e-10 Force max component initial, final = 1.55849 1.81594e-10 Final line search alpha, max atom move = 1 1.81594e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89688 | 0.89688 | 0.89688 | 0.0 | 76.66 Neigh | 0.13058 | 0.13058 | 0.13058 | 0.0 | 11.16 Comm | 0.043061 | 0.043061 | 0.043061 | 0.0 | 3.68 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.06 Other | | 0.09852 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59331 ave 59331 max 59331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59331 Ave neighs/atom = 511.474 Neighbor list builds = 144 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 : 910307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910307 -823.47768 -823.47768 -690.643 156.27154 -42.820042 -2185.3805 -823.47768 0 910400 -823.48318 -823.48318 -57.001082 -32.852732 -37.451134 -100.69938 -823.48318 0 910500 -823.48326 -823.48326 -0.30391386 -1.0444612 1.4477391 -1.3150195 -823.48326 0 910600 -823.48326 -823.48326 -0.65877764 -1.1397769 -1.1592586 0.32270258 -823.48326 0 910640 -823.48326 -823.48326 -0.19864525 -0.17163829 -0.2299204 -0.19437707 -823.48326 0 Loop time of 0.571046 on 1 procs for 333 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 = -823.477679532 -823.483259754 -823.483259754 Force two-norm initial, final = 2.66885 0.000501383 Force max component initial, final = 2.5771 0.000271087 Final line search alpha, max atom move = 1 0.000271087 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37998 | 0.37998 | 0.37998 | 0.0 | 66.54 Neigh | 0.12828 | 0.12828 | 0.12828 | 0.0 | 22.46 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 3.79 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.06 Other | | 0.04073 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59343 ave 59343 max 59343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59343 Ave neighs/atom = 511.578 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910640 -823.68013 -823.68013 -910.47507 251.60936 -7.6169487 -2975.4176 -823.68013 0 910700 -823.69046 -823.69046 138.08206 193.27151 -138.67867 359.65335 -823.69046 0 910800 -823.69077 -823.69077 -18.851831 -65.870789 -12.586296 21.901592 -823.69077 0 910900 -823.69081 -823.69081 -2.6961322 -4.5013869 -1.8522528 -1.7347568 -823.69081 0 911000 -823.69081 -823.69081 -0.10706752 -0.20249877 -0.052924708 -0.065779072 -823.69081 0 911100 -823.69081 -823.69081 -0.0043052349 -0.004502031 -0.0037395208 -0.0046741531 -823.69081 0 911200 -823.69081 -823.69081 -0.00010998175 -0.00018745361 -2.4777298e-05 -0.00011771436 -823.69081 0 911300 -823.69081 -823.69081 -9.0607522e-08 -5.6714518e-07 -8.2895532e-07 1.1242779e-06 -823.69081 0 911364 -823.69081 -823.69081 2.1954644e-08 5.8709726e-08 6.1141445e-08 -5.398724e-08 -823.69081 0 Loop time of 1.05572 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.680129107 -823.690805328 -823.690805328 Force two-norm initial, final = 3.63886 1.39375e-10 Force max component initial, final = 3.50809 7.20712e-11 Final line search alpha, max atom move = 1 7.20712e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80515 | 0.80515 | 0.80515 | 0.0 | 76.27 Neigh | 0.12444 | 0.12444 | 0.12444 | 0.0 | 11.79 Comm | 0.038198 | 0.038198 | 0.038198 | 0.0 | 3.62 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.06 Other | | 0.08715 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59351 ave 59351 max 59351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59351 Ave neighs/atom = 511.647 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911364 -823.94429 -823.94429 -1182.3746 276.38547 -24.250987 -3799.2583 -823.94429 0 911400 -823.96082 -823.96082 -20.096668 -37.661146 -62.667699 40.038842 -823.96082 0 911500 -823.96198 -823.96198 -46.941534 -100.51254 -19.166774 -21.145289 -823.96198 0 911600 -823.96202 -823.96202 -1.8339041 -5.0099074 -0.80054386 0.308739 -823.96202 0 911700 -823.96202 -823.96202 -2.280904 -2.6886222 0.65560809 -4.809698 -823.96202 0 911800 -823.96202 -823.96202 -1.2199242 -0.68829254 -1.7178166 -1.2536635 -823.96202 0 911900 -823.96202 -823.96202 0.0046430642 -0.0089288675 0.0087083451 0.014149715 -823.96202 0 912000 -823.96202 -823.96202 -0.0026315944 0.0025298353 -0.0016499466 -0.0087746718 -823.96202 0 912100 -823.96202 -823.96202 -8.1089673e-05 -0.00013410437 -1.7701708e-05 -9.1462938e-05 -823.96202 0 912200 -823.96202 -823.96202 -6.5215497e-08 -3.4541118e-08 7.2280448e-08 -2.3338582e-07 -823.96202 0 912300 -823.96202 -823.96202 -5.3208045e-08 -5.8667819e-08 6.9957824e-09 -1.079521e-07 -823.96202 0 912335 -823.96202 -823.96202 2.6955216e-08 5.5054846e-08 2.1619032e-08 4.1917711e-09 -823.96202 0 Loop time of 1.43449 on 1 procs for 971 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 = -823.944285324 -823.962022977 -823.962022977 Force two-norm initial, final = 4.64178 7.11461e-11 Force max component initial, final = 4.47831 6.4872e-11 Final line search alpha, max atom move = 1 6.4872e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 75.26 Neigh | 0.18605 | 0.18605 | 0.18605 | 0.0 | 12.97 Comm | 0.050648 | 0.050648 | 0.050648 | 0.0 | 3.53 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.06 Other | | 0.1171 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59351 ave 59351 max 59351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59351 Ave neighs/atom = 511.647 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 : 912335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912335 -824.27369 -824.27369 -1450.8473 284.92282 -19.597208 -4617.8674 -824.27369 0 912400 -824.29967 -824.29967 103.84235 -20.374534 223.56118 108.34041 -824.29967 0 912500 -824.30022 -824.30022 3.0800286 3.8313943 3.1165724 2.2921192 -824.30022 0 912600 -824.30023 -824.30023 -0.87923508 -0.75536892 -0.71472913 -1.1676072 -824.30023 0 912700 -824.30023 -824.30023 0.76256363 0.54600893 0.81921813 0.92246382 -824.30023 0 912800 -824.30023 -824.30023 0.21207122 0.33005335 0.099390586 0.20676971 -824.30023 0 912900 -824.30023 -824.30023 0.0015806712 -0.0021083788 0.0037299182 0.0031204742 -824.30023 0 912982 -824.30023 -824.30023 0.00056427546 0.00084428353 0.00029297468 0.00055556817 -824.30023 0 Loop time of 0.969721 on 1 procs for 647 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 = -824.27369031 -824.30022921 -824.30022921 Force two-norm initial, final = 5.63752 1.33951e-06 Force max component initial, final = 5.44147 9.94433e-07 Final line search alpha, max atom move = 1 9.94433e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71799 | 0.71799 | 0.71799 | 0.0 | 74.04 Neigh | 0.13707 | 0.13707 | 0.13707 | 0.0 | 14.14 Comm | 0.035564 | 0.035564 | 0.035564 | 0.0 | 3.67 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.06 Other | | 0.07843 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 152 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912982 -824.67181 -824.67181 -1714.4321 274.76846 -10.705174 -5407.3595 -824.67181 0 913000 -824.70294 -824.70294 -6.0253339 -10.904813 -596.05211 588.88092 -824.70294 0 913100 -824.7088 -824.7088 -26.129928 -32.94186 -16.985201 -28.462724 -824.7088 0 913200 -824.70891 -824.70891 -14.459074 -19.631778 -6.6917704 -17.053674 -824.70891 0 913300 -824.70891 -824.70891 2.6183468 5.3902142 -1.0769584 3.5417845 -824.70891 0 913400 -824.70892 -824.70892 1.9883083 2.4555404 2.0488081 1.4605763 -824.70892 0 913415 -824.70892 -824.70892 -0.17438216 -0.10728444 -0.31026797 -0.10559407 -824.70892 0 Loop time of 0.738365 on 1 procs for 433 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 = -824.671807938 -824.70891581 -824.70891581 Force two-norm initial, final = 6.59832 0.000443308 Force max component initial, final = 6.36927 0.000365312 Final line search alpha, max atom move = 1 0.000365312 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48068 | 0.48068 | 0.48068 | 0.0 | 65.10 Neigh | 0.17442 | 0.17442 | 0.17442 | 0.0 | 23.62 Comm | 0.029087 | 0.029087 | 0.029087 | 0.0 | 3.94 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.05 Other | | 0.05371 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 192 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913415 -825.14171 -825.14171 -1969.3448 233.53546 3.1082975 -6144.6783 -825.14171 0 913500 -825.19038 -825.19038 -482.38013 -184.61633 -770.48458 -492.03949 -825.19038 0 913600 -825.19083 -825.19083 31.945067 57.191344 -26.807393 65.451251 -825.19083 0 913700 -825.19084 -825.19084 6.4285291 10.454551 11.925971 -3.0949348 -825.19084 0 913800 -825.19085 -825.19085 -2.0411691 -0.40468159 -1.7408072 -3.9780185 -825.19085 0 913900 -825.19085 -825.19085 -0.069907528 0.28181675 -0.50795281 0.016413481 -825.19085 0 914000 -825.19085 -825.19085 -0.0048826466 -0.0029521825 -0.0052917234 -0.0064040338 -825.19085 0 914100 -825.19085 -825.19085 -5.0036929e-06 -3.1012374e-06 -2.874795e-06 -9.0350464e-06 -825.19085 0 914121 -825.19085 -825.19085 -2.8985663e-05 -2.9379637e-05 -2.9589102e-05 -2.798825e-05 -825.19085 0 Loop time of 1.07055 on 1 procs for 706 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 = -825.141711928 -825.190845604 -825.190845604 Force two-norm initial, final = 7.49678 5.92888e-08 Force max component initial, final = 7.23444 3.48207e-08 Final line search alpha, max atom move = 1 3.48207e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78753 | 0.78753 | 0.78753 | 0.0 | 73.56 Neigh | 0.15629 | 0.15629 | 0.15629 | 0.0 | 14.60 Comm | 0.039505 | 0.039505 | 0.039505 | 0.0 | 3.69 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.05 Other | | 0.0865 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 172 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914121 -825.68393 -825.68393 -2261.6942 88.167053 16.260507 -6889.5102 -825.68393 0 914200 -825.74431 -825.74431 32.16495 -59.933797 88.366811 68.061837 -825.74431 0 914300 -825.74628 -825.74628 -8.2058923 -11.232892 -7.7729573 -5.611827 -825.74628 0 914400 -825.7463 -825.7463 -3.7369334 -5.5588832 -4.3910308 -1.2608862 -825.7463 0 914500 -825.7463 -825.7463 -1.5136382 1.8005646 -10.363543 4.0220645 -825.7463 0 914600 -825.74631 -825.74631 -0.097234443 -0.024095304 -0.10340665 -0.16420137 -825.74631 0 914700 -825.74631 -825.74631 -0.063933216 -0.03201834 -0.11916214 -0.040619166 -825.74631 0 914800 -825.74631 -825.74631 -0.0028079834 -0.0051595689 -0.0045415157 0.0012771345 -825.74631 0 914900 -825.74631 -825.74631 -0.00010007008 -0.00019262455 -0.00018026423 7.2678525e-05 -825.74631 0 915000 -825.74631 -825.74631 -3.0855434e-07 -3.7494916e-07 2.7149656e-07 -8.2221043e-07 -825.74631 0 915033 -825.74631 -825.74631 5.9835711e-08 -8.0710606e-08 -1.9541054e-07 4.5562828e-07 -825.74631 0 Loop time of 1.38155 on 1 procs for 912 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 = -825.683929293 -825.74630563 -825.74630563 Force two-norm initial, final = 8.39812 1.55864e-09 Force max component initial, final = 8.10717 5.36169e-10 Final line search alpha, max atom move = 1 5.36169e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0264 | 1.0264 | 1.0264 | 0.0 | 74.29 Neigh | 0.19383 | 0.19383 | 0.19383 | 0.0 | 14.03 Comm | 0.050009 | 0.050009 | 0.050009 | 0.0 | 3.62 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1104 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59481 ave 59481 max 59481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59481 Ave neighs/atom = 512.767 Neighbor list builds = 213 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915033 -826.29452 -826.29452 -2443.0342 -46.58005 84.270096 -7366.7926 -826.29452 0 915100 -826.36559 -826.36559 142.74321 306.43802 300.52524 -178.73363 -826.36559 0 915200 -826.36836 -826.36836 -56.895756 -5.8753415 92.104085 -256.91601 -826.36836 0 915300 -826.36854 -826.36854 26.124721 -28.928671 79.466938 27.835894 -826.36854 0 915400 -826.36856 -826.36856 -3.826311 -0.8771012 -18.607812 8.0059798 -826.36856 0 915500 -826.36857 -826.36857 4.4955384 10.782515 4.6966992 -1.9925991 -826.36857 0 915600 -826.36857 -826.36857 1.7964995 -0.18518573 1.8952601 3.679424 -826.36857 0 915700 -826.36857 -826.36857 0.47844043 0.4094518 0.18220141 0.84366809 -826.36857 0 915800 -826.36857 -826.36857 0.015425874 -0.043064589 -0.080758838 0.17010105 -826.36857 0 915900 -826.36857 -826.36857 -0.00055800345 -0.002366326 -0.00097397931 0.001666295 -826.36857 0 915941 -826.36857 -826.36857 -5.2104247e-05 -3.4573729e-05 0.00010157342 -0.00022331244 -826.36857 0 Loop time of 1.44684 on 1 procs for 908 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 = -826.294518379 -826.368569242 -826.368569242 Force two-norm initial, final = 8.98952 6.37921e-07 Force max component initial, final = 8.66379 2.6264e-07 Final line search alpha, max atom move = 1 2.6264e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 70.22 Neigh | 0.26517 | 0.26517 | 0.26517 | 0.0 | 18.33 Comm | 0.054105 | 0.054105 | 0.054105 | 0.0 | 3.74 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.05 Other | | 0.1107 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 292 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915941 -826.95793 -826.95793 -2601.9545 -297.01619 173.1395 -7681.9867 -826.95793 0 916000 -827.03743 -827.03743 -206.5357 273.6292 -149.55056 -743.68575 -827.03743 0 916100 -827.04058 -827.04058 8.0501478 12.016714 2.8952544 9.2384749 -827.04058 0 916200 -827.04062 -827.04062 -18.961669 -39.266059 -18.022516 0.40356745 -827.04062 0 916300 -827.04063 -827.04063 0.27895354 -0.82107296 -1.0704953 2.7284289 -827.04063 0 916400 -827.04063 -827.04063 0.2218372 1.0742531 -0.041400846 -0.3673407 -827.04063 0 916500 -827.04063 -827.04063 -0.035523222 0.33012555 -0.12716282 -0.30953239 -827.04063 0 916600 -827.04063 -827.04063 -0.0011472284 4.8235566e-05 0.0075316913 -0.011021612 -827.04063 0 916700 -827.04063 -827.04063 1.8482038e-06 -5.2153118e-05 5.4760921e-05 2.9368082e-06 -827.04063 0 916800 -827.04063 -827.04063 -1.3049561e-08 -1.0066064e-08 1.3785131e-08 -4.2867751e-08 -827.04063 0 916838 -827.04063 -827.04063 2.8286799e-07 2.1672881e-07 2.3977443e-07 3.9210072e-07 -827.04063 0 Loop time of 1.39497 on 1 procs for 897 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.957932492 -827.040634901 -827.040634901 Force two-norm initial, final = 9.38711 6.02835e-10 Force max component initial, final = 9.02896 4.60883e-10 Final line search alpha, max atom move = 1 4.60883e-10 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 72.29 Neigh | 0.22498 | 0.22498 | 0.22498 | 0.0 | 16.13 Comm | 0.051887 | 0.051887 | 0.051887 | 0.0 | 3.72 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.06 Other | | 0.1087 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 248 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916838 -827.645 -827.645 -2620.4456 -591.95429 344.50329 -7613.8858 -827.645 0 916900 -827.72475 -827.72475 122.90252 92.861322 319.8375 -43.991263 -827.72475 0 917000 -827.72752 -827.72752 86.304123 71.122933 90.569458 97.219978 -827.72752 0 917100 -827.72759 -827.72759 9.3676691 21.002915 -35.548942 42.649035 -827.72759 0 917200 -827.72759 -827.72759 -10.224369 -14.119392 -13.212082 -3.3416326 -827.72759 0 917300 -827.7276 -827.7276 1.3041066 4.2802039 2.9561624 -3.3240464 -827.7276 0 917400 -827.7276 -827.7276 -0.62834394 1.0742408 -1.3309453 -1.6283273 -827.7276 0 917500 -827.7276 -827.7276 -0.22099801 -0.28254157 -0.30909507 -0.071357395 -827.7276 0 917600 -827.7276 -827.7276 0.037425715 0.18509306 0.18919174 -0.26200766 -827.7276 0 917700 -827.7276 -827.7276 0.0032124844 0.007543798 0.0010926275 0.0010010277 -827.7276 0 917800 -827.7276 -827.7276 0.0071937334 0.011928323 0.0065239508 0.003128926 -827.7276 0 917826 -827.7276 -827.7276 0.00018950506 -0.00049616499 0.00085382213 0.00021085806 -827.7276 0 Loop time of 1.54448 on 1 procs for 988 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 = -827.644997699 -827.727596127 -827.727596127 Force two-norm initial, final = 9.33682 3.21495e-06 Force max component initial, final = 8.94324 1.00231e-06 Final line search alpha, max atom move = 1 1.00231e-06 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1175 | 1.1175 | 1.1175 | 0.0 | 72.35 Neigh | 0.2484 | 0.2484 | 0.2484 | 0.0 | 16.08 Comm | 0.056638 | 0.056638 | 0.056638 | 0.0 | 3.67 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.05 Other | | 0.121 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 272 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917826 -828.3004 -828.3004 -2471.6016 -978.84986 574.16658 -7010.1216 -828.3004 0 917900 -828.37034 -828.37034 -15.104404 -47.790059 -59.330104 61.806951 -828.37034 0 918000 -828.37127 -828.37127 5.5446261 -2.6613639 17.396803 1.8984394 -828.37127 0 918100 -828.3713 -828.3713 8.536843 14.851896 3.0315513 7.7270816 -828.3713 0 918200 -828.37131 -828.37131 3.7621264 11.352073 20.616796 -20.68249 -828.37131 0 918300 -828.37131 -828.37131 0.15422126 0.093659854 0.60829561 -0.2392917 -828.37131 0 918400 -828.37131 -828.37131 0.071036394 -0.24832642 0.0009395119 0.46049609 -828.37131 0 918477 -828.37131 -828.37131 -0.024486712 0.072479295 -0.098227979 -0.047711453 -828.37131 0 Loop time of 1.07359 on 1 procs for 651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.300395796 -828.37131192 -828.37131192 Force two-norm initial, final = 8.67213 0.000214664 Force max component initial, final = 8.2291 0.000115241 Final line search alpha, max atom move = 1 0.000115241 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73035 | 0.73035 | 0.73035 | 0.0 | 68.03 Neigh | 0.222 | 0.222 | 0.222 | 0.0 | 20.68 Comm | 0.040624 | 0.040624 | 0.040624 | 0.0 | 3.78 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.07989 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 244 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918477 -828.84882 -828.84882 -2031.9349 -1368.1597 920.01885 -5647.664 -828.84882 0 918500 -828.88928 -828.88928 185.44084 120.32155 318.8321 117.16887 -828.88928 0 918600 -828.89479 -828.89479 -5.4939928 -53.530082 -113.95061 150.99871 -828.89479 0 918700 -828.89495 -828.89495 -2.7990451 -3.9778685 -4.9927855 0.57351864 -828.89495 0 918800 -828.89495 -828.89495 -4.3862519 -4.8563789 2.9577281 -11.260105 -828.89495 0 918900 -828.89495 -828.89495 0.20921047 -0.11637629 0.42390782 0.32009989 -828.89495 0 919000 -828.89495 -828.89495 0.083396583 -0.13187319 0.090967235 0.29109571 -828.89495 0 919057 -828.89495 -828.89495 -0.080957767 0.10878707 -0.21654936 -0.13511102 -828.89495 0 Loop time of 0.956657 on 1 procs for 580 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.848822133 -828.894954886 -828.894954886 Force two-norm initial, final = 7.17634 0.000380271 Force max component initial, final = 6.62612 0.000253928 Final line search alpha, max atom move = 1 0.000253928 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65334 | 0.65334 | 0.65334 | 0.0 | 68.29 Neigh | 0.19526 | 0.19526 | 0.19526 | 0.0 | 20.41 Comm | 0.036276 | 0.036276 | 0.036276 | 0.0 | 3.79 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.05 Other | | 0.07116 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919057 -829.20682 -829.20682 -1389.8837 -1793.1091 1294.4755 -3671.0175 -829.20682 0 919100 -829.22424 -829.22424 142.36948 -151.71007 315.63247 263.18604 -829.22424 0 919200 -829.22565 -829.22565 -10.937309 -10.618124 -13.021081 -9.1727224 -829.22565 0 919300 -829.22568 -829.22568 -21.60255 -24.484425 -25.33618 -14.987045 -829.22568 0 919400 -829.22568 -829.22568 0.84060267 -0.81022759 1.5799857 1.75205 -829.22568 0 919500 -829.22568 -829.22568 -1.1754932 -0.17173146 -1.6971143 -1.6576338 -829.22568 0 919600 -829.22568 -829.22568 0.09678513 0.63986154 -0.56467436 0.21516821 -829.22568 0 919700 -829.22568 -829.22568 0.045701031 0.076383184 0.095077221 -0.034357312 -829.22568 0 919800 -829.22568 -829.22568 0.028356489 0.012552978 0.045699585 0.026816902 -829.22568 0 919900 -829.22568 -829.22568 0.00046857737 0.00085837142 -0.00049490263 0.0010422633 -829.22568 0 920000 -829.22568 -829.22568 4.5992607e-08 1.8769815e-07 -5.5158645e-09 -4.420446e-08 -829.22568 0 920074 -829.22568 -829.22568 3.6772115e-08 -8.2797672e-08 5.7757959e-08 1.3535606e-07 -829.22568 0 Loop time of 1.50066 on 1 procs for 1017 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 = -829.206818935 -829.225678246 -829.225678246 Force two-norm initial, final = 5.18333 2.15993e-10 Force max component initial, final = 4.30522 1.58751e-10 Final line search alpha, max atom move = 1 1.58751e-10 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 76.07 Neigh | 0.17946 | 0.17946 | 0.17946 | 0.0 | 11.96 Comm | 0.054295 | 0.054295 | 0.054295 | 0.0 | 3.62 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.06 Other | | 0.1243 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 196 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920074 -829.32789 -829.32789 -438.50368 -1865.3249 1689.8652 -1140.0513 -829.32789 0 920100 -829.32998 -829.32998 -67.121646 -63.561539 -18.590978 -119.21242 -829.32998 0 920200 -829.33015 -829.33015 -20.385728 -26.460192 -12.393399 -22.303593 -829.33015 0 920300 -829.33016 -829.33016 -0.22380282 0.74611539 -0.16063214 -1.2568917 -829.33016 0 920400 -829.33016 -829.33016 -0.049977247 -0.055750768 -0.17781626 0.083635287 -829.33016 0 920500 -829.33016 -829.33016 -0.00021522389 0.00055208004 0.011821952 -0.013019703 -829.33016 0 920600 -829.33016 -829.33016 1.2088341e-06 2.0555691e-05 1.2946271e-05 -2.987546e-05 -829.33016 0 920700 -829.33016 -829.33016 -1.2542539e-08 1.2256499e-07 1.5970841e-08 -1.7616345e-07 -829.33016 0 920750 -829.33016 -829.33016 -6.231465e-08 -8.3796315e-08 -5.8023193e-08 -4.5124441e-08 -829.33016 0 Loop time of 0.952215 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.327886611 -829.330156475 -829.330156475 Force two-norm initial, final = 3.26476 1.60176e-10 Force max component initial, final = 2.187 9.82616e-11 Final line search alpha, max atom move = 1 9.82616e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76097 | 0.76097 | 0.76097 | 0.0 | 79.92 Neigh | 0.074718 | 0.074718 | 0.074718 | 0.0 | 7.85 Comm | 0.033627 | 0.033627 | 0.033627 | 0.0 | 3.53 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.06 Other | | 0.08221 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 82 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 : 920750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920750 -829.23203 -829.23203 405.07482 -1835.0025 1928.8799 1121.347 -829.23203 0 920800 -829.23414 -829.23414 -9.0891295 -39.992461 10.954226 1.7708467 -829.23414 0 920900 -829.23422 -829.23422 0.72492813 -0.74140936 0.59900447 2.3171893 -829.23422 0 921000 -829.23422 -829.23422 -2.5979614 -3.2723568 1.1003562 -5.6218837 -829.23422 0 921100 -829.23422 -829.23422 -0.049415791 0.047898449 -0.045922081 -0.15022374 -829.23422 0 921200 -829.23422 -829.23422 0.0039871743 0.0013743654 0.020728189 -0.010141032 -829.23422 0 921300 -829.23422 -829.23422 0.00012296422 6.0934758e-05 0.00018199816 0.00012595974 -829.23422 0 921400 -829.23422 -829.23422 8.1817065e-07 1.3367447e-06 1.1001347e-06 1.7632534e-08 -829.23422 0 921500 -829.23422 -829.23422 -1.2282444e-07 -7.295063e-08 -3.8818322e-07 9.2660548e-08 -829.23422 0 921513 -829.23422 -829.23422 -2.7935614e-07 -1.5405574e-07 -3.3940501e-07 -3.4460766e-07 -829.23422 0 Loop time of 1.08414 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.232032227 -829.234224096 -829.234224096 Force two-norm initial, final = 3.41012 5.99442e-10 Force max component initial, final = 2.26133 4.03992e-10 Final line search alpha, max atom move = 1 4.03992e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85548 | 0.85548 | 0.85548 | 0.0 | 78.91 Neigh | 0.096218 | 0.096218 | 0.096218 | 0.0 | 8.88 Comm | 0.038581 | 0.038581 | 0.038581 | 0.0 | 3.56 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.06 Other | | 0.09305 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 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 : 921513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921513 -828.99575 -828.99575 1044.447 -1628.8113 2023.117 2739.0353 -828.99575 0 921600 -829.00535 -829.00535 54.7909 144.85379 -33.455153 52.974065 -829.00535 0 921700 -829.0055 -829.0055 -39.045552 3.1086673 -46.51304 -73.732283 -829.0055 0 921800 -829.0055 -829.0055 -0.22854825 -0.28167814 -0.1491627 -0.25480391 -829.0055 0 921900 -829.0055 -829.0055 -0.0087309724 -0.016384767 -0.017086329 0.0072781787 -829.0055 0 921907 -829.0055 -829.0055 0.0053989606 0.080715762 0.022002501 -0.086521381 -829.0055 0 Loop time of 0.617186 on 1 procs for 394 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 = -828.995748259 -829.005503004 -829.005503004 Force two-norm initial, final = 4.52876 0.000173884 Force max component initial, final = 3.21135 0.000101436 Final line search alpha, max atom move = 1 0.000101436 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44305 | 0.44305 | 0.44305 | 0.0 | 71.79 Neigh | 0.10306 | 0.10306 | 0.10306 | 0.0 | 16.70 Comm | 0.022796 | 0.022796 | 0.022796 | 0.0 | 3.69 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.06 Other | | 0.04784 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 114 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 : 921907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921907 -828.70215 -828.70215 1341.7292 -1353.7378 1849.7392 3529.1862 -828.70215 0 922000 -828.71733 -828.71733 83.154304 471.19574 374.22988 -595.96271 -828.71733 0 922100 -828.71746 -828.71746 -13.271105 -24.755924 -7.6304341 -7.4269576 -828.71746 0 922200 -828.71746 -828.71746 0.5145812 0.63706397 0.71470337 0.19197625 -828.71746 0 922300 -828.71746 -828.71746 0.05736716 -0.3816452 0.14036116 0.41338552 -828.71746 0 922400 -828.71746 -828.71746 0.074887212 0.079564969 0.13171796 0.01337871 -828.71746 0 922500 -828.71746 -828.71746 0.10009631 0.32750568 0.087357918 -0.11457466 -828.71746 0 922528 -828.71746 -828.71746 -0.049161649 0.028584688 -0.053051825 -0.12301781 -828.71746 0 Loop time of 0.956573 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 = -828.702149178 -828.717460932 -828.717460932 Force two-norm initial, final = 5.08443 0.000213843 Force max component initial, final = 4.13849 0.000144249 Final line search alpha, max atom move = 1 0.000144249 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69357 | 0.69357 | 0.69357 | 0.0 | 72.51 Neigh | 0.15175 | 0.15175 | 0.15175 | 0.0 | 15.86 Comm | 0.035217 | 0.035217 | 0.035217 | 0.0 | 3.68 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.06 Other | | 0.07539 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 168 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922528 -828.41059 -828.41059 1335.7235 -1144.3241 1564.5816 3586.9131 -828.41059 0 922600 -828.42568 -828.42568 10.639117 -90.150855 50.806382 71.261826 -828.42568 0 922700 -828.42605 -828.42605 0.90795972 1.4561065 -3.5205155 4.7882882 -828.42605 0 922800 -828.42606 -828.42606 1.0287108 1.4647614 0.58971824 1.0316529 -828.42606 0 922900 -828.42606 -828.42606 -0.75764685 -1.0551626 -0.19188882 -1.0258892 -828.42606 0 923000 -828.42606 -828.42606 -0.042883805 -0.43584349 -0.19469972 0.5018918 -828.42606 0 923100 -828.42606 -828.42606 0.00031986295 0.0004162344 0.00010163116 0.00044172328 -828.42606 0 923200 -828.42606 -828.42606 3.9125603e-05 -1.8478207e-05 0.00016856591 -3.2710895e-05 -828.42606 0 923228 -828.42606 -828.42606 5.9939755e-06 8.9061464e-06 1.792671e-06 7.2831091e-06 -828.42606 0 Loop time of 1.04047 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.410587558 -828.426058574 -828.426058574 Force two-norm initial, final = 4.94047 1.72172e-08 Force max component initial, final = 4.20719 1.04502e-08 Final line search alpha, max atom move = 1 1.04502e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78311 | 0.78311 | 0.78311 | 0.0 | 75.27 Neigh | 0.13427 | 0.13427 | 0.13427 | 0.0 | 12.90 Comm | 0.037493 | 0.037493 | 0.037493 | 0.0 | 3.60 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.06 Other | | 0.08484 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 148 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 : 923228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923228 -828.15562 -828.15562 1197.0416 -867.54479 1282.7391 3175.9306 -828.15562 0 923300 -828.16759 -828.16759 -60.597974 -215.5344 76.903273 -43.162794 -828.16759 0 923400 -828.16778 -828.16778 -20.964479 13.441255 -26.403406 -49.931285 -828.16778 0 923500 -828.16779 -828.16779 -1.6619861 -1.6761176 -0.6367887 -2.673052 -828.16779 0 923600 -828.16779 -828.16779 0.48369285 -0.14869255 -0.97459939 2.5743705 -828.16779 0 923700 -828.16779 -828.16779 -0.03233865 -0.012478939 -0.096044273 0.011507263 -828.16779 0 923800 -828.16779 -828.16779 0.11931193 0.13079366 0.10942693 0.11771519 -828.16779 0 923900 -828.16779 -828.16779 -0.017907571 -0.031760613 -0.017095019 -0.0048670818 -828.16779 0 924000 -828.16779 -828.16779 -0.0019191309 0.0226633 -0.003326093 -0.0250946 -828.16779 0 924100 -828.16779 -828.16779 -4.8458024e-05 -1.4307314e-05 -4.7017664e-05 -8.4049095e-05 -828.16779 0 924200 -828.16779 -828.16779 -3.0774674e-05 -2.5185052e-05 -7.5103139e-06 -5.9628657e-05 -828.16779 0 924300 -828.16779 -828.16779 -1.6036658e-08 1.3470972e-08 3.225698e-08 -9.3837928e-08 -828.16779 0 924316 -828.16779 -828.16779 -1.269111e-07 -8.5121886e-08 -1.1703819e-07 -1.7857321e-07 -828.16779 0 Loop time of 1.5583 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.155617303 -828.167786865 -828.167786865 Force two-norm initial, final = 4.28827 2.93408e-10 Force max component initial, final = 3.72602 2.09496e-10 Final line search alpha, max atom move = 1 2.09496e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2161 | 1.2161 | 1.2161 | 0.0 | 78.04 Neigh | 0.15381 | 0.15381 | 0.15381 | 0.0 | 9.87 Comm | 0.055787 | 0.055787 | 0.055787 | 0.0 | 3.58 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.06 Other | | 0.1314 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 169 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924316 -827.95598 -827.95598 922.60449 -643.4859 925.45036 2485.849 -827.95598 0 924400 -827.96341 -827.96341 -51.471143 -128.68127 -65.831541 40.099384 -827.96341 0 924500 -827.96353 -827.96353 -0.10674512 -2.9322012 1.9467121 0.66525374 -827.96353 0 924600 -827.96354 -827.96354 -0.33429153 -0.53479305 -0.24290521 -0.22517632 -827.96354 0 924700 -827.96354 -827.96354 -0.056976635 -0.66499893 0.34689417 0.14717485 -827.96354 0 924800 -827.96354 -827.96354 0.01190271 -0.007793798 0.02848155 0.015020379 -827.96354 0 924900 -827.96354 -827.96354 0.00030687167 4.4708905e-05 0.00045196376 0.00042394235 -827.96354 0 925000 -827.96354 -827.96354 2.7205542e-07 3.3106412e-06 -1.0158885e-07 -2.392886e-06 -827.96354 0 925100 -827.96354 -827.96354 -1.173462e-07 2.3619259e-08 -1.2384882e-07 -2.5180903e-07 -827.96354 0 925136 -827.96354 -827.96354 2.0914307e-08 2.9121724e-08 1.9613316e-08 1.4007881e-08 -827.96354 0 Loop time of 1.17355 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 = -827.95598228 -827.963535406 -827.963535406 Force two-norm initial, final = 3.3167 6.55597e-11 Force max component initial, final = 2.91705 3.41812e-11 Final line search alpha, max atom move = 1 3.41812e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92374 | 0.92374 | 0.92374 | 0.0 | 78.71 Neigh | 0.10881 | 0.10881 | 0.10881 | 0.0 | 9.27 Comm | 0.041392 | 0.041392 | 0.041392 | 0.0 | 3.53 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.06 Other | | 0.09875 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 120 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 : 925136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925136 -827.82165 -827.82165 634.63363 -394.1834 604.77724 1693.307 -827.82165 0 925200 -827.82509 -827.82509 17.104701 84.597376 -7.7743977 -25.508875 -827.82509 0 925300 -827.82515 -827.82515 8.1426579 19.379463 -10.331946 15.380457 -827.82515 0 925400 -827.82516 -827.82516 -1.4801539 -1.4943939 1.1757783 -4.1218462 -827.82516 0 925500 -827.82516 -827.82516 -0.38306714 -0.24444986 -0.17467987 -0.73007171 -827.82516 0 925600 -827.82516 -827.82516 -0.54746533 -0.19709186 -1.0968109 -0.3484932 -827.82516 0 925700 -827.82516 -827.82516 -0.35713214 -0.1320412 -0.62887224 -0.31048299 -827.82516 0 925800 -827.82516 -827.82516 -0.048894091 -0.18928699 0.15667448 -0.11406976 -827.82516 0 925900 -827.82516 -827.82516 0.0060972837 0.00040678786 0.010689718 0.0071953456 -827.82516 0 925909 -827.82516 -827.82516 -0.00028800886 -0.0021758229 0.00041052952 0.00090126683 -827.82516 0 Loop time of 1.1127 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 = -827.821645529 -827.825158263 -827.825158263 Force two-norm initial, final = 2.23711 3.68209e-06 Force max component initial, final = 1.98737 2.55409e-06 Final line search alpha, max atom move = 1 2.55409e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86368 | 0.86368 | 0.86368 | 0.0 | 77.62 Neigh | 0.1134 | 0.1134 | 0.1134 | 0.0 | 10.19 Comm | 0.040085 | 0.040085 | 0.040085 | 0.0 | 3.60 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.09472 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 925909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925909 -827.75794 -827.75794 305.53993 -210.54837 300.31357 826.85459 -827.75794 0 926000 -827.75876 -827.75876 20.317179 53.427423 16.326091 -8.8019762 -827.75876 0 926100 -827.75877 -827.75877 -1.8078772 -2.953602 1.1562584 -3.6262879 -827.75877 0 926200 -827.75877 -827.75877 -0.013199636 -0.0050495101 -0.015432501 -0.019116898 -827.75877 0 926300 -827.75877 -827.75877 -0.0060154173 -0.0088058126 -0.011360028 0.0021195887 -827.75877 0 926306 -827.75877 -827.75877 -5.1763364e-06 0.00029084013 -0.00027091575 -3.5453395e-05 -827.75877 0 Loop time of 0.581617 on 1 procs for 397 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 = -827.757936712 -827.75876882 -827.75876882 Force two-norm initial, final = 1.09808 2.1175e-06 Force max component initial, final = 0.970569 4.24578e-07 Final line search alpha, max atom move = 1 4.24578e-07 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44246 | 0.44246 | 0.44246 | 0.0 | 76.07 Neigh | 0.069042 | 0.069042 | 0.069042 | 0.0 | 11.87 Comm | 0.021128 | 0.021128 | 0.021128 | 0.0 | 3.63 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.06 Other | | 0.04856 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 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 : 926306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926306 -827.76571 -827.76571 -37.801123 -4.1790696 -29.873686 -79.350615 -827.76571 0 926400 -827.76572 -827.76572 0.45085262 0.29318371 0.66308296 0.39629118 -827.76572 0 926500 -827.76572 -827.76572 0.1997616 0.21915608 0.19644362 0.18368511 -827.76572 0 926600 -827.76572 -827.76572 0.20007773 0.24004248 0.064987931 0.29520277 -827.76572 0 926700 -827.76572 -827.76572 0.023340075 0.029908807 0.015918801 0.024192616 -827.76572 0 926800 -827.76572 -827.76572 5.9798333e-05 0.0003976902 -0.00078042688 0.00056213169 -827.76572 0 926900 -827.76572 -827.76572 -8.5650077e-06 -5.2716701e-05 2.4386481e-05 2.6351977e-06 -827.76572 0 927000 -827.76572 -827.76572 -2.0985182e-08 -1.0209166e-08 1.4904946e-07 -2.0179584e-07 -827.76572 0 927087 -827.76572 -827.76572 3.3794544e-08 1.6460656e-08 4.2504307e-08 4.2418669e-08 -827.76572 0 Loop time of 1.01693 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.76570984 -827.765716446 -827.765716446 Force two-norm initial, final = 0.102385 8.0685e-11 Force max component initial, final = 0.093148 4.98946e-11 Final line search alpha, max atom move = 1 4.98946e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86092 | 0.86092 | 0.86092 | 0.0 | 84.66 Neigh | 0.025079 | 0.025079 | 0.025079 | 0.0 | 2.47 Comm | 0.03535 | 0.03535 | 0.03535 | 0.0 | 3.48 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.06 Other | | 0.09483 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 927087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927087 -827.84498 -827.84498 -361.58007 201.5811 -330.2879 -956.03342 -827.84498 0 927100 -827.8459 -827.8459 33.182937 34.280181 5.894967 59.373663 -827.8459 0 927200 -827.84609 -827.84609 34.491245 34.719764 52.654834 16.099138 -827.84609 0 927300 -827.8461 -827.8461 -2.0142776 -2.4527637 -0.56310539 -3.0269637 -827.8461 0 927400 -827.8461 -827.8461 0.9851067 -2.3624604 1.4441496 3.8736309 -827.8461 0 927500 -827.8461 -827.8461 0.078957773 0.06094672 0.089391085 0.086535514 -827.8461 0 927600 -827.8461 -827.8461 -0.0060154747 0.0026612369 -0.010840837 -0.0098668235 -827.8461 0 927700 -827.8461 -827.8461 -0.0034187616 -0.0024421406 -0.0085710878 0.00075694375 -827.8461 0 927800 -827.8461 -827.8461 1.5027122e-06 5.8899009e-05 1.2078829e-05 -6.6469701e-05 -827.8461 0 927871 -827.8461 -827.8461 -2.1145266e-07 6.3505526e-07 6.2657075e-07 -1.895984e-06 -827.8461 0 Loop time of 1.11667 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 = -827.844979016 -827.846101923 -827.846101923 Force two-norm initial, final = 1.25181 3.58356e-09 Force max component initial, final = 1.12226 2.22566e-09 Final line search alpha, max atom move = 1 2.22566e-09 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86392 | 0.86392 | 0.86392 | 0.0 | 77.37 Neigh | 0.11704 | 0.11704 | 0.11704 | 0.0 | 10.48 Comm | 0.040218 | 0.040218 | 0.040218 | 0.0 | 3.60 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.06 Other | | 0.09465 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 130 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927871 -827.9935 -827.9935 -619.3398 483.29979 -614.24903 -1727.0702 -827.9935 0 927900 -827.99699 -827.99699 7.8866257 44.469751 12.00874 -32.818613 -827.99699 0 928000 -827.99739 -827.99739 0.057776575 -0.19209263 6.9272473 -6.561825 -827.99739 0 928100 -827.99739 -827.99739 -0.95050711 -0.90643589 -1.1966652 -0.74842022 -827.99739 0 928200 -827.99739 -827.99739 1.4407655 1.1641408 2.1948502 0.96330552 -827.99739 0 928300 -827.99739 -827.99739 0.010154559 0.024499123 0.02205402 -0.016089467 -827.99739 0 928400 -827.99739 -827.99739 0.00034443909 -0.00680165 0.0024355515 0.0053994158 -827.99739 0 928500 -827.99739 -827.99739 -2.3492405e-05 0.00010306772 -7.1458295e-05 -0.00010208665 -827.99739 0 928523 -827.99739 -827.99739 0.00013103628 0.00044136049 1.1723724e-05 -5.9975392e-05 -827.99739 0 Loop time of 0.935969 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.993501349 -827.997389895 -827.997389895 Force two-norm initial, final = 2.30263 5.31329e-07 Force max component initial, final = 2.02721 5.17975e-07 Final line search alpha, max atom move = 1 5.17975e-07 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72173 | 0.72173 | 0.72173 | 0.0 | 77.11 Neigh | 0.10073 | 0.10073 | 0.10073 | 0.0 | 10.76 Comm | 0.033772 | 0.033772 | 0.033772 | 0.0 | 3.61 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.06 Other | | 0.07902 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928523 -828.20558 -828.20558 -920.89701 612.4281 -911.67915 -2463.44 -828.20558 0 928600 -828.21327 -828.21327 -41.809943 -30.619719 -19.564645 -75.245465 -828.21327 0 928700 -828.21352 -828.21352 -0.38057185 -0.32925988 -0.48983048 -0.32262518 -828.21352 0 928800 -828.21352 -828.21352 0.15833488 0.1039485 -0.043130133 0.41418629 -828.21352 0 928900 -828.21352 -828.21352 0.048694085 0.041475535 0.051142243 0.053464476 -828.21352 0 929000 -828.21352 -828.21352 0.011393235 0.010607909 0.0340138 -0.010442004 -828.21352 0 929100 -828.21352 -828.21352 -0.00028546815 0.0021551516 -0.0016867938 -0.0013247622 -828.21352 0 929176 -828.21352 -828.21352 -5.0289486e-05 -4.0175656e-05 -6.2722298e-05 -4.7970504e-05 -828.21352 0 Loop time of 0.95677 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.205575821 -828.213517957 -828.213517957 Force two-norm initial, final = 3.27481 1.13878e-07 Force max component initial, final = 2.89119 7.36025e-08 Final line search alpha, max atom move = 1 7.36025e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71867 | 0.71867 | 0.71867 | 0.0 | 75.11 Neigh | 0.12345 | 0.12345 | 0.12345 | 0.0 | 12.90 Comm | 0.035303 | 0.035303 | 0.035303 | 0.0 | 3.69 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.06 Other | | 0.07867 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 137 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929176 -828.46922 -828.46922 -1104.2044 849.32875 -1182.8563 -2979.0857 -828.46922 0 929200 -828.47983 -828.47983 27.617273 71.966993 107.2056 -96.32077 -828.47983 0 929300 -828.48122 -828.48122 3.8013986 1.9894014 6.8331407 2.5816538 -828.48122 0 929400 -828.48123 -828.48123 -9.966937 -19.965249 -9.1438243 -0.79173789 -828.48123 0 929500 -828.48124 -828.48124 -0.18617391 -0.29813892 -0.020020375 -0.24036244 -828.48124 0 929600 -828.48124 -828.48124 -0.096377899 -0.090809013 -0.094741205 -0.10358348 -828.48124 0 929700 -828.48124 -828.48124 -0.00027662187 -0.00040087664 8.9672338e-05 -0.00051866132 -828.48124 0 929800 -828.48124 -828.48124 -0.00014302532 -0.00010374628 -0.00023396911 -9.1360571e-05 -828.48124 0 929900 -828.48124 -828.48124 -1.534819e-07 -1.2124076e-06 -1.0872315e-05 1.1624276e-05 -828.48124 0 930000 -828.48124 -828.48124 -3.3790987e-08 -7.3131232e-08 -2.3532303e-08 -4.7094268e-09 -828.48124 0 930045 -828.48124 -828.48124 -2.6704358e-09 -8.4705353e-09 4.2015336e-09 -3.7423057e-09 -828.48124 0 Loop time of 1.24288 on 1 procs for 869 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 = -828.469219308 -828.481236953 -828.481236953 Force two-norm initial, final = 4.02486 1.68634e-11 Force max component initial, final = 3.49573 9.93636e-12 Final line search alpha, max atom move = 1 9.93636e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95909 | 0.95909 | 0.95909 | 0.0 | 77.17 Neigh | 0.13285 | 0.13285 | 0.13285 | 0.0 | 10.69 Comm | 0.044915 | 0.044915 | 0.044915 | 0.0 | 3.61 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.1051 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 148 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930045 -828.76256 -828.76256 -1228.3558 1069.3396 -1447.0926 -3307.3144 -828.76256 0 930100 -828.77647 -828.77647 -161.75208 -464.69811 192.76013 -213.31826 -828.77647 0 930200 -828.77726 -828.77726 -70.449225 -82.602939 -52.002071 -76.742667 -828.77726 0 930300 -828.77731 -828.77731 4.1947083 6.7883299 -1.4768938 7.2726887 -828.77731 0 930400 -828.77731 -828.77731 -0.066958902 -0.051196752 -0.058626209 -0.091053746 -828.77731 0 930500 -828.77731 -828.77731 0.21319974 0.15552618 0.27794427 0.20612879 -828.77731 0 930600 -828.77731 -828.77731 -0.0027986414 -0.054144467 0.041493147 0.0042553953 -828.77731 0 930700 -828.77731 -828.77731 -0.0025675207 0.0076962996 -0.010065208 -0.0053336533 -828.77731 0 930800 -828.77731 -828.77731 -0.00094589926 -0.0057107563 0.0030113349 -0.00013827632 -828.77731 0 930869 -828.77731 -828.77731 0.00032057521 0.00043652102 0.00018015996 0.00034504463 -828.77731 0 Loop time of 1.22895 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 = -828.762558696 -828.777311969 -828.777311969 Force two-norm initial, final = 4.55998 6.87556e-07 Force max component initial, final = 3.88004 5.11915e-07 Final line search alpha, max atom move = 1 5.11915e-07 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90847 | 0.90847 | 0.90847 | 0.0 | 73.92 Neigh | 0.17384 | 0.17384 | 0.17384 | 0.0 | 14.15 Comm | 0.045558 | 0.045558 | 0.045558 | 0.0 | 3.71 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.06 Other | | 0.1002 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 193 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930869 -829.04882 -829.04882 -1179.9591 1303.3704 -1677.1316 -3166.116 -829.04882 0 930900 -829.06158 -829.06158 -42.512406 -55.671321 142.96066 -214.82656 -829.06158 0 931000 -829.06257 -829.06257 -49.442384 -39.157075 -4.1260532 -105.04402 -829.06257 0 931100 -829.0626 -829.0626 -3.6301354 0.84356534 -11.129423 -0.60454894 -829.0626 0 931200 -829.0626 -829.0626 -0.17159325 -1.3549417 1.3346493 -0.49448733 -829.0626 0 931300 -829.0626 -829.0626 -1.9663879 -1.8348668 -4.0846781 0.02038123 -829.0626 0 931400 -829.0626 -829.0626 -0.030035467 -0.046427086 -0.033496337 -0.010182977 -829.0626 0 931500 -829.0626 -829.0626 0.0020394995 0.024284109 -0.011251476 -0.0069141343 -829.0626 0 931600 -829.0626 -829.0626 9.5962689e-05 -0.00021055366 -0.00013879267 0.0006372344 -829.0626 0 931700 -829.0626 -829.0626 -3.6754375e-07 -1.4297259e-07 -4.5524505e-07 -5.0441361e-07 -829.0626 0 931726 -829.0626 -829.0626 -6.0155991e-08 -7.1949091e-08 -4.6396686e-08 -6.2122197e-08 -829.0626 0 Loop time of 1.24511 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.04882388 -829.062598987 -829.062598987 Force two-norm initial, final = 4.60293 2.16534e-10 Force max component initial, final = 3.7135 8.43524e-11 Final line search alpha, max atom move = 1 8.43524e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94637 | 0.94637 | 0.94637 | 0.0 | 76.01 Neigh | 0.14895 | 0.14895 | 0.14895 | 0.0 | 11.96 Comm | 0.04527 | 0.04527 | 0.04527 | 0.0 | 3.64 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.1036 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931726 -829.26885 -829.26885 -870.74696 1568.0109 -1829.5927 -2350.6591 -829.26885 0 931800 -829.27673 -829.27673 -1.2626168 60.995003 -31.412748 -33.370105 -829.27673 0 931900 -829.27692 -829.27692 -7.7962767 -2.4667844 -14.846641 -6.0754052 -829.27692 0 932000 -829.27692 -829.27692 2.1756911 2.3763847 3.0535691 1.0971195 -829.27692 0 932100 -829.27692 -829.27692 -0.50563512 -1.06691 -0.075557674 -0.37443772 -829.27692 0 932200 -829.27692 -829.27692 -0.0068876843 -0.0063333939 0.0086994312 -0.02302909 -829.27692 0 932241 -829.27692 -829.27692 0.0023182976 0.0051503529 0.00026410378 0.001540436 -829.27692 0 Loop time of 0.789081 on 1 procs for 515 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.268850294 -829.276922525 -829.276922525 Force two-norm initial, final = 4.03359 1.21251e-05 Force max component initial, final = 2.75644 6.03696e-06 Final line search alpha, max atom move = 1 6.03696e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57124 | 0.57124 | 0.57124 | 0.0 | 72.39 Neigh | 0.1244 | 0.1244 | 0.1244 | 0.0 | 15.77 Comm | 0.029729 | 0.029729 | 0.029729 | 0.0 | 3.77 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.06 Other | | 0.06313 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932241 -829.34523 -829.34523 -280.21766 1804.0719 -1856.7699 -787.95497 -829.34523 0 932300 -829.3466 -829.3466 -7.3230204 -1.5232211 -18.489434 -1.9564062 -829.3466 0 932400 -829.34663 -829.34663 -2.4982426 -5.562331 -0.61604211 -1.3163549 -829.34663 0 932500 -829.34663 -829.34663 -0.069973874 -0.005182034 -0.23330559 0.028566005 -829.34663 0 932600 -829.34663 -829.34663 -0.023989125 0.00045778198 -0.11586879 0.043443634 -829.34663 0 932700 -829.34663 -829.34663 0.01925165 0.0087593534 0.029636685 0.019358912 -829.34663 0 932754 -829.34663 -829.34663 0.0062928144 0.0055909786 -0.0072845839 0.020572048 -829.34663 0 Loop time of 0.744866 on 1 procs for 513 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 = -829.345232616 -829.346626254 -829.346626254 Force two-norm initial, final = 3.18507 4.55625e-05 Force max component initial, final = 2.17694 2.41199e-05 Final line search alpha, max atom move = 1 2.41199e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56344 | 0.56344 | 0.56344 | 0.0 | 75.64 Neigh | 0.090823 | 0.090823 | 0.090823 | 0.0 | 12.19 Comm | 0.027661 | 0.027661 | 0.027661 | 0.0 | 3.71 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.06 Other | | 0.06244 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 100 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 : 932754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932754 -829.20447 -829.20447 603.62644 1940.8729 -1717.5783 1587.5847 -829.20447 0 932800 -829.20806 -829.20806 -1.9933353 -7.6782564 11.692319 -9.9940685 -829.20806 0 932900 -829.20822 -829.20822 18.199808 4.4112388 -5.5591426 55.747329 -829.20822 0 933000 -829.20822 -829.20822 -6.2742726 -3.7770345 -9.173168 -5.8726154 -829.20822 0 933100 -829.20822 -829.20822 -0.31848137 0.19535497 -0.62728559 -0.52351349 -829.20822 0 933200 -829.20822 -829.20822 0.014928843 -0.019866415 0.052281493 0.012371451 -829.20822 0 933300 -829.20822 -829.20822 0.0056311152 0.016179723 0.0045165848 -0.0038029625 -829.20822 0 933400 -829.20822 -829.20822 0.00045101818 0.0036559132 -0.0011965193 -0.0011063394 -829.20822 0 933500 -829.20822 -829.20822 5.0721998e-07 4.1562148e-05 -3.523088e-05 -4.8096089e-06 -829.20822 0 933600 -829.20822 -829.20822 -8.5669435e-08 -1.4200461e-07 -8.6155366e-09 -1.0638816e-07 -829.20822 0 933692 -829.20822 -829.20822 -4.3865122e-08 -6.2318152e-08 -6.7939085e-08 -1.3381285e-09 -829.20822 0 Loop time of 1.29902 on 1 procs for 938 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 = -829.204474665 -829.208220607 -829.208220607 Force two-norm initial, final = 3.60761 1.09036e-10 Force max component initial, final = 2.27543 7.96783e-11 Final line search alpha, max atom move = 1 7.96783e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0348 | 1.0348 | 1.0348 | 0.0 | 79.66 Neigh | 0.10397 | 0.10397 | 0.10397 | 0.0 | 8.00 Comm | 0.046199 | 0.046199 | 0.046199 | 0.0 | 3.56 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00081539 | 0.00081539 | 0.00081539 | 0.0 | 0.06 Other | | 0.1131 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 933692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933692 -828.8192 -828.8192 1622.9794 1875.124 -1431.5029 4425.3171 -828.8192 0 933700 -828.8359 -828.8359 630.70245 445.07517 907.67229 539.3599 -828.8359 0 933800 -828.84316 -828.84316 14.935376 18.355484 18.926076 7.524567 -828.84316 0 933900 -828.84339 -828.84339 -1.3952524 -8.6880808 3.322351 1.1799727 -828.84339 0 934000 -828.8434 -828.8434 2.7466304 11.17983 5.5401195 -8.4800588 -828.8434 0 934100 -828.8434 -828.8434 -0.054378531 -0.078206628 0.27075099 -0.35567995 -828.8434 0 934200 -828.8434 -828.8434 0.17638469 0.30393933 0.17689947 0.048315268 -828.8434 0 934300 -828.8434 -828.8434 -0.032072314 -0.062867611 -0.019982586 -0.013366746 -828.8434 0 934400 -828.8434 -828.8434 -0.00050956091 0.0014530675 -7.6490209e-05 -0.00290526 -828.8434 0 934500 -828.8434 -828.8434 -4.2037824e-06 -2.1879456e-06 -3.6282027e-06 -6.7951987e-06 -828.8434 0 934591 -828.8434 -828.8434 -2.6154305e-06 -4.1022452e-06 -2.5654488e-06 -1.1785976e-06 -828.8434 0 Loop time of 1.31475 on 1 procs for 899 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 = -828.819196956 -828.843400137 -828.843400137 Force two-norm initial, final = 6.08529 5.87615e-09 Force max component initial, final = 5.18868 4.81066e-09 Final line search alpha, max atom move = 1 4.81066e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99057 | 0.99057 | 0.99057 | 0.0 | 75.34 Neigh | 0.16608 | 0.16608 | 0.16608 | 0.0 | 12.63 Comm | 0.047997 | 0.047997 | 0.047997 | 0.0 | 3.65 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.06 Other | | 0.1091 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 186 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934591 -828.23622 -828.23622 2570.6748 1625.3955 -1030.3709 7116.9997 -828.23622 0 934600 -828.27754 -828.27754 -978.59521 -4127.3445 2595.4085 -1403.8496 -828.27754 0 934700 -828.29353 -828.29353 -14.127369 -7.2756578 -12.195725 -22.910724 -828.29353 0 934800 -828.29369 -828.29369 -3.2345082 -6.4811374 5.4481786 -8.6705659 -828.29369 0 934900 -828.29369 -828.29369 -0.52001667 -2.5827903 -5.5215293 6.5442696 -828.29369 0 935000 -828.2937 -828.2937 -2.463713 -2.8124011 -0.61779988 -3.960938 -828.2937 0 935100 -828.2937 -828.2937 0.0023613142 -0.3028182 0.13818601 0.17171613 -828.2937 0 935200 -828.2937 -828.2937 0.005058847 -0.010903869 -0.08136398 0.10744439 -828.2937 0 935300 -828.2937 -828.2937 -0.021582074 -0.17944221 -0.011600086 0.12629607 -828.2937 0 935385 -828.2937 -828.2937 0.0032487438 0.0021416715 0.0037434989 0.003861061 -828.2937 0 Loop time of 1.2042 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.236215683 -828.293696903 -828.293696903 Force two-norm initial, final = 8.9956 1.067e-05 Force max component initial, final = 8.34698 4.52782e-06 Final line search alpha, max atom move = 1 4.52782e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87211 | 0.87211 | 0.87211 | 0.0 | 72.42 Neigh | 0.18982 | 0.18982 | 0.18982 | 0.0 | 15.76 Comm | 0.045026 | 0.045026 | 0.045026 | 0.0 | 3.74 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.06 Other | | 0.09635 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 212 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935385 -827.54967 -827.54967 3172.9007 1193.0876 -680.92458 9006.5392 -827.54967 0 935400 -827.62145 -827.62145 -3767.2358 -3388.3934 -2550.3867 -5362.9274 -827.62145 0 935500 -827.63584 -827.63584 -16.05042 -37.125769 -22.690596 11.665105 -827.63584 0 935600 -827.636 -827.636 0.27589226 -1.8975918 -0.40885798 3.1341266 -827.636 0 935700 -827.63601 -827.63601 16.796251 27.81121 10.60986 11.967685 -827.63601 0 935800 -827.63601 -827.63601 -1.6881754 -2.3594845 -0.70370658 -2.0013351 -827.63601 0 935900 -827.63601 -827.63601 -0.057436274 0.018839168 -0.16367701 -0.027470976 -827.63601 0 936000 -827.63601 -827.63601 -0.35180711 -0.25176062 -0.57258851 -0.2310722 -827.63601 0 936100 -827.63601 -827.63601 -0.0025626349 -0.065072302 0.056301699 0.001082699 -827.63601 0 936200 -827.63601 -827.63601 0.0019835818 0.0039689539 0.0064580377 -0.0044762461 -827.63601 0 936221 -827.63601 -827.63601 1.8388508e-05 0.0001348277 0.00010929075 -0.00018895293 -827.63601 0 Loop time of 1.23721 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.549668563 -827.636009124 -827.636009124 Force two-norm initial, final = 11.1258 1.51522e-06 Force max component initial, final = 10.5677 3.90067e-07 Final line search alpha, max atom move = 1 3.90067e-07 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91745 | 0.91745 | 0.91745 | 0.0 | 74.15 Neigh | 0.17205 | 0.17205 | 0.17205 | 0.0 | 13.91 Comm | 0.045906 | 0.045906 | 0.045906 | 0.0 | 3.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.06 Other | | 0.1009 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 192 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936221 -826.84675 -826.84675 3367.0864 748.61789 -412.123 9764.7643 -826.84675 0 936300 -826.94427 -826.94427 45.726018 34.550209 191.9491 -89.321261 -826.94427 0 936400 -826.94557 -826.94557 60.780897 111.76745 25.316919 45.258319 -826.94557 0 936500 -826.94566 -826.94566 3.3718648 3.4643633 3.6680649 2.9831662 -826.94566 0 936600 -826.94567 -826.94567 0.49682065 0.44574716 0.5866179 0.4580969 -826.94567 0 936700 -826.94567 -826.94567 -0.12781992 -0.20963387 0.12681859 -0.30064449 -826.94567 0 936800 -826.94567 -826.94567 -0.020421849 0.1174876 -0.03823774 -0.1405154 -826.94567 0 936900 -826.94567 -826.94567 0.041102172 0.065311193 -0.13366674 0.19166207 -826.94567 0 937000 -826.94567 -826.94567 -0.0087869102 -0.01709884 -0.0033745539 -0.0058873364 -826.94567 0 937100 -826.94567 -826.94567 0.00083053071 0.00037552034 0.0014041663 0.00071190553 -826.94567 0 937200 -826.94567 -826.94567 -7.7545867e-07 -5.3889126e-07 -8.0595059e-07 -9.8153414e-07 -826.94567 0 937300 -826.94567 -826.94567 -3.3051124e-09 1.3268055e-09 -3.0957337e-09 -8.146409e-09 -826.94567 0 937353 -826.94567 -826.94567 4.3235949e-08 9.0345275e-09 1.0303513e-07 1.7638187e-08 -826.94567 0 Loop time of 1.63662 on 1 procs for 1132 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 = -826.846751145 -826.945673555 -826.945673555 Force two-norm initial, final = 11.9769 1.44569e-10 Force max component initial, final = 11.4637 1.21034e-10 Final line search alpha, max atom move = 1 1.21034e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2434 | 1.2434 | 1.2434 | 0.0 | 75.98 Neigh | 0.19554 | 0.19554 | 0.19554 | 0.0 | 11.95 Comm | 0.059814 | 0.059814 | 0.059814 | 0.0 | 3.65 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.06 Other | | 0.1366 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 218 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937353 -826.18071 -826.18071 3258.1867 269.70878 -223.822 9728.6734 -826.18071 0 937400 -826.27231 -826.27231 129.06067 64.933987 210.2072 112.04082 -826.27231 0 937500 -826.2772 -826.2772 -409.93261 -630.10266 17.494691 -617.18986 -826.2772 0 937600 -826.27739 -826.27739 -2.9555168 -1.0829593 -4.5806702 -3.2029207 -826.27739 0 937700 -826.2774 -826.2774 2.087469 4.9409605 1.9736546 -0.65220799 -826.2774 0 937800 -826.2774 -826.2774 -0.25383502 -0.24809981 -0.59492118 0.081515932 -826.2774 0 937900 -826.2774 -826.2774 -0.017295943 -0.083319785 0.003431516 0.028000439 -826.2774 0 938000 -826.2774 -826.2774 0.036123542 0.047458654 0.0079422654 0.052969707 -826.2774 0 938100 -826.2774 -826.2774 0.00028651101 0.00032616474 0.00031326583 0.00022010247 -826.2774 0 938200 -826.2774 -826.2774 5.7903353e-09 1.9966168e-08 -2.0990756e-08 1.8395593e-08 -826.2774 0 938236 -826.2774 -826.2774 3.7448734e-09 -8.3038138e-09 -3.4475838e-09 2.2986018e-08 -826.2774 0 Loop time of 1.31135 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.180713126 -826.277398758 -826.277398758 Force two-norm initial, final = 11.8934 3.46718e-11 Force max component initial, final = 11.4284 2.70001e-11 Final line search alpha, max atom move = 1 2.70001e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96756 | 0.96756 | 0.96756 | 0.0 | 73.78 Neigh | 0.18771 | 0.18771 | 0.18771 | 0.0 | 14.31 Comm | 0.048545 | 0.048545 | 0.048545 | 0.0 | 3.70 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.06 Other | | 0.1066 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 209 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938236 -825.57778 -825.57778 3041.1861 15.128694 -97.354747 9205.7843 -825.57778 0 938300 -825.66139 -825.66139 700.5389 654.79533 1455.6727 -8.851306 -825.66139 0 938400 -825.66281 -825.66281 5.0234873 8.4658124 1.9152061 4.6894434 -825.66281 0 938500 -825.66283 -825.66283 13.092316 20.15236 16.18773 2.9368567 -825.66283 0 938600 -825.66283 -825.66283 1.666222 3.4674517 -1.0241824 2.5553968 -825.66283 0 938700 -825.66283 -825.66283 -0.14304235 -0.46367442 -0.30877516 0.34332253 -825.66283 0 938800 -825.66283 -825.66283 -0.016230617 0.038028945 -0.012686386 -0.07403441 -825.66283 0 938900 -825.66283 -825.66283 0.048201946 0.048155298 0.020197517 0.076253022 -825.66283 0 939000 -825.66283 -825.66283 1.4259236e-06 -1.5398135e-05 6.0645402e-06 1.3611365e-05 -825.66283 0 939100 -825.66283 -825.66283 -6.7098921e-08 2.6912132e-08 -8.2747179e-08 -1.4546172e-07 -825.66283 0 939127 -825.66283 -825.66283 8.1564847e-10 1.6362003e-07 -1.4697949e-08 -1.4647513e-07 -825.66283 0 Loop time of 1.31971 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 = -825.577778207 -825.662834805 -825.662834805 Force two-norm initial, final = 11.2397 3.38067e-10 Force max component initial, final = 10.8209 1.92464e-10 Final line search alpha, max atom move = 1 1.92464e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98117 | 0.98117 | 0.98117 | 0.0 | 74.35 Neigh | 0.1757 | 0.1757 | 0.1757 | 0.0 | 13.31 Comm | 0.050678 | 0.050678 | 0.050678 | 0.0 | 3.84 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.1112 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 195 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939127 -825.0469 -825.0469 2730.66 -158.24233 -28.017338 8378.2396 -825.0469 0 939200 -825.11521 -825.11521 10.568501 -75.638623 161.99857 -54.654439 -825.11521 0 939300 -825.11691 -825.11691 -0.16585962 -0.90229674 -21.327351 21.732069 -825.11691 0 939400 -825.11694 -825.11694 -0.94454767 -3.0171003 -1.966022 2.1494793 -825.11694 0 939500 -825.11694 -825.11694 -6.5391301 -8.8819028 -1.0855843 -9.6499031 -825.11694 0 939600 -825.11694 -825.11694 0.33385361 1.3568216 0.59898708 -0.9542479 -825.11694 0 939700 -825.11694 -825.11694 -0.00019815861 -0.00030811921 -2.3696451e-05 -0.00026266017 -825.11694 0 939800 -825.11694 -825.11694 2.9463495e-08 -8.6606285e-07 -1.9723503e-06 2.9268036e-06 -825.11694 0 939819 -825.11694 -825.11694 -4.4229601e-06 -2.7809888e-06 -5.4318417e-06 -5.0560498e-06 -825.11694 0 Loop time of 1.07711 on 1 procs for 692 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 = -825.04689648 -825.116937164 -825.116937164 Force two-norm initial, final = 10.2229 9.33618e-09 Force max component initial, final = 9.85418 6.392e-09 Final line search alpha, max atom move = 1 6.392e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76807 | 0.76807 | 0.76807 | 0.0 | 71.31 Neigh | 0.17993 | 0.17993 | 0.17993 | 0.0 | 16.70 Comm | 0.042054 | 0.042054 | 0.042054 | 0.0 | 3.90 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.05 Other | | 0.08632 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59474 Ave neighs/atom = 512.707 Neighbor list builds = 198 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939819 -825.07538 -825.07538 186.11686 44.349712 -68.703548 582.70441 -825.07538 0 939900 -825.07576 -825.07576 1.0482723 6.7313728 -4.1566825 0.57012661 -825.07576 0 940000 -825.07576 -825.07576 0.38669365 0.79556752 0.029375383 0.33513805 -825.07576 0 940100 -825.07576 -825.07576 -0.059852913 0.31535898 -0.29372315 -0.20119457 -825.07576 0 940200 -825.07576 -825.07576 0.11592577 0.19759324 0.19292453 -0.042740461 -825.07576 0 940300 -825.07576 -825.07576 0.085258563 0.12190731 -0.08868003 0.22254841 -825.07576 0 940354 -825.07576 -825.07576 0.038065479 0.023840518 -0.026534385 0.1168903 -825.07576 0 Loop time of 0.734507 on 1 procs for 535 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 = -825.075377512 -825.075762657 -825.075762657 Force two-norm initial, final = 0.71715 0.000242186 Force max component initial, final = 0.685748 0.000137561 Final line search alpha, max atom move = 1 0.000137561 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59265 | 0.59265 | 0.59265 | 0.0 | 80.69 Neigh | 0.049422 | 0.049422 | 0.049422 | 0.0 | 6.73 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 3.61 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.06 Other | | 0.06535 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940354 -824.55002 -824.55002 2374.1092 -262.80486 -8.2444783 7393.3769 -824.55002 0 940400 -824.60161 -824.60161 -46.142456 -17.112525 -50.233807 -71.081038 -824.60161 0 940500 -824.60437 -824.60437 6.8375558 5.7387551 6.4560815 8.3178309 -824.60437 0 940600 -824.60441 -824.60441 7.5799899 7.5502883 4.8015203 10.388161 -824.60441 0 940700 -824.60441 -824.60441 -0.81520433 -0.1164616 -0.88940998 -1.4397414 -824.60441 0 940800 -824.60441 -824.60441 -0.22037567 0.14605106 -0.36989448 -0.43728359 -824.60441 0 940900 -824.60441 -824.60441 -0.013375203 -0.020580763 -0.0064312637 -0.013113582 -824.60441 0 941000 -824.60441 -824.60441 0.0014916514 0.035512115 0.0019270804 -0.032964241 -824.60441 0 941096 -824.60441 -824.60441 0.00039457364 -0.00085354758 0.0014797842 0.00055748427 -824.60441 0 Loop time of 1.12562 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 = -824.550022062 -824.604411845 -824.604411845 Force two-norm initial, final = 9.01932 2.86482e-06 Force max component initial, final = 8.70118 1.74234e-06 Final line search alpha, max atom move = 1 1.74234e-06 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81988 | 0.81988 | 0.81988 | 0.0 | 72.84 Neigh | 0.17148 | 0.17148 | 0.17148 | 0.0 | 15.23 Comm | 0.043281 | 0.043281 | 0.043281 | 0.0 | 3.85 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.06 Other | | 0.09014 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 190 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941096 -824.16671 -824.16671 1987.7386 -339.40001 12.512556 6290.1031 -824.16671 0 941100 -824.17798 -824.17798 -5028.7904 -7709.2099 -8064.9675 687.80619 -824.17798 0 941200 -824.20637 -824.20637 -155.20499 10.220688 -370.72012 -105.11553 -824.20637 0 941300 -824.20656 -824.20656 -9.6520825 -10.455944 -15.440574 -3.0597294 -824.20656 0 941400 -824.20657 -824.20657 -1.2931639 -0.83312344 -1.6785159 -1.3678523 -824.20657 0 941500 -824.20657 -824.20657 -0.21396368 -0.02291887 -0.29293526 -0.3260369 -824.20657 0 941600 -824.20657 -824.20657 0.12759863 -0.19285582 0.6949257 -0.11927399 -824.20657 0 941680 -824.20657 -824.20657 0.0038955892 0.0041456439 0.0028260994 0.0047150244 -824.20657 0 Loop time of 0.90175 on 1 procs for 584 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 = -824.166712898 -824.20656893 -824.20656893 Force two-norm initial, final = 7.67815 8.32728e-06 Force max component initial, final = 7.40657 5.55192e-06 Final line search alpha, max atom move = 1 5.55192e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64394 | 0.64394 | 0.64394 | 0.0 | 71.41 Neigh | 0.15117 | 0.15117 | 0.15117 | 0.0 | 16.76 Comm | 0.035083 | 0.035083 | 0.035083 | 0.0 | 3.89 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.06 Other | | 0.07092 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941680 -823.85122 -823.85122 1615.3702 -369.76174 7.5312066 5208.3411 -823.85122 0 941700 -823.87546 -823.87546 -178.38204 -4.044588 -257.79944 -273.30211 -823.87546 0 941800 -823.87862 -823.87862 -22.508297 -45.013694 -4.1126074 -18.398588 -823.87862 0 941900 -823.87887 -823.87887 -2.5654379 -5.8645528 -4.6226938 2.7909329 -823.87887 0 942000 -823.87888 -823.87888 -0.12385511 2.0991729 -0.13677651 -2.3339617 -823.87888 0 942100 -823.87888 -823.87888 -0.45105086 -0.48080003 0.1362124 -1.0085649 -823.87888 0 942200 -823.87888 -823.87888 -0.14324316 -0.42234435 -0.15631471 0.14892957 -823.87888 0 942300 -823.87888 -823.87888 -0.047198728 -0.021620295 -0.091979054 -0.027996835 -823.87888 0 942400 -823.87888 -823.87888 0.022172822 -0.15619123 0.1677807 0.054928997 -823.87888 0 942500 -823.87888 -823.87888 -0.0085796877 -0.0055436765 -0.010620056 -0.0095753302 -823.87888 0 942600 -823.87888 -823.87888 -0.0028161266 -0.002478021 -0.0059090143 -6.134459e-05 -823.87888 0 942700 -823.87888 -823.87888 -5.4329065e-05 -8.4340289e-05 -0.00029640645 0.00021775955 -823.87888 0 942800 -823.87888 -823.87888 -8.6604611e-07 1.5086468e-05 -2.1128355e-05 3.443749e-06 -823.87888 0 942900 -823.87888 -823.87888 3.2312802e-09 8.167788e-10 8.3248445e-09 5.5221729e-10 -823.87888 0 942923 -823.87888 -823.87888 -2.354803e-09 -2.7524626e-09 1.0938032e-09 -5.4057497e-09 -823.87888 0 Loop time of 1.73247 on 1 procs for 1243 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 = -823.851222484 -823.878877713 -823.878877713 Force two-norm initial, final = 6.36259 1.19909e-11 Force max component initial, final = 6.13556 6.36812e-12 Final line search alpha, max atom move = 1 6.36812e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 79.13 Neigh | 0.14776 | 0.14776 | 0.14776 | 0.0 | 8.53 Comm | 0.063034 | 0.063034 | 0.063034 | 0.0 | 3.64 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.06 Other | | 0.1494 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942923 -823.59995 -823.59995 1289.4165 -333.06925 35.397324 4165.9214 -823.59995 0 943000 -823.6175 -823.6175 -139.22077 -40.315467 -129.82054 -247.5263 -823.6175 0 943100 -823.61787 -823.61787 2.6739384 23.238968 -11.421207 -3.7959458 -823.61787 0 943200 -823.61787 -823.61787 -2.2076015 -1.0564073 -3.6078939 -1.9585032 -823.61787 0 943300 -823.61788 -823.61788 -0.93580231 -2.068996 -2.3037228 1.5653118 -823.61788 0 943400 -823.61788 -823.61788 0.19659583 -0.14516125 0.44172762 0.29322113 -823.61788 0 943500 -823.61788 -823.61788 -0.49162394 -0.98459359 -0.15673613 -0.33354211 -823.61788 0 943600 -823.61788 -823.61788 -0.023772973 0.028936418 -0.13693604 0.036680702 -823.61788 0 943700 -823.61788 -823.61788 0.011841078 -0.031023405 0.12276081 -0.056214168 -823.61788 0 943800 -823.61788 -823.61788 -0.0058311027 -0.0082787016 0.040641769 -0.049856376 -823.61788 0 943900 -823.61788 -823.61788 -0.0060283685 0.0037082262 0.023112296 -0.044905627 -823.61788 0 944000 -823.61788 -823.61788 0.015064467 -0.031696694 0.070911506 0.005978588 -823.61788 0 944100 -823.61788 -823.61788 0.00058769013 0.0014356494 0.00096084774 -0.00063342675 -823.61788 0 944200 -823.61788 -823.61788 4.8936847e-06 1.3760542e-05 6.4233618e-06 -5.5028492e-06 -823.61788 0 944300 -823.61788 -823.61788 2.469144e-08 4.4005418e-08 -5.0782307e-08 8.0851209e-08 -823.61788 0 944400 -823.61788 -823.61788 -4.3953673e-08 -5.1844539e-08 -2.1257367e-08 -5.8759113e-08 -823.61788 0 944500 -823.61788 -823.61788 -2.5478285e-09 9.9562408e-08 -1.0126934e-07 -5.9365579e-09 -823.61788 0 944526 -823.61788 -823.61788 1.9220052e-08 -2.4740642e-08 3.3060489e-08 4.9340311e-08 -823.61788 0 Loop time of 2.19414 on 1 procs for 1603 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 = -823.599949824 -823.617876373 -823.617876373 Force two-norm initial, final = 5.09149 7.79947e-11 Force max component initial, final = 4.90942 5.81465e-11 Final line search alpha, max atom move = 1 5.81465e-11 Iterations, force evaluations = 1603 3206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.768 | 1.768 | 1.768 | 0.0 | 80.58 Neigh | 0.1524 | 0.1524 | 0.1524 | 0.0 | 6.95 Comm | 0.078832 | 0.078832 | 0.078832 | 0.0 | 3.59 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.01 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.06 Other | | 0.1932 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944526 -823.40926 -823.40926 982.58846 -248.20892 28.699033 3167.2753 -823.40926 0 944600 -823.41956 -823.41956 4.538078 8.7015494 -9.4710596 14.383744 -823.41956 0 944700 -823.41973 -823.41973 49.91828 29.005015 60.70395 60.045874 -823.41973 0 944800 -823.41975 -823.41975 -7.595198 -7.2840957 -21.754662 6.2531639 -823.41975 0 944900 -823.41975 -823.41975 0.29589506 0.21332341 0.10069008 0.57367169 -823.41975 0 945000 -823.41975 -823.41975 -0.38915574 -0.41269569 -0.24644007 -0.50833146 -823.41975 0 945100 -823.41975 -823.41975 -0.0012658804 -0.033462385 0.035326072 -0.0056613289 -823.41975 0 945200 -823.41975 -823.41975 -0.00049374515 -0.0051412397 0.002127976 0.0015320283 -823.41975 0 945300 -823.41975 -823.41975 -1.2647542e-08 -6.9036004e-09 1.0097194e-08 -4.1136221e-08 -823.41975 0 945332 -823.41975 -823.41975 2.9458579e-09 -1.4573108e-09 4.550219e-09 5.7446654e-09 -823.41975 0 Loop time of 1.20725 on 1 procs for 806 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 = -823.409255612 -823.419747155 -823.419747155 Force two-norm initial, final = 3.86952 1.78116e-11 Force max component initial, final = 3.73371 6.77208e-12 Final line search alpha, max atom move = 1 6.77208e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89343 | 0.89343 | 0.89343 | 0.0 | 74.01 Neigh | 0.14849 | 0.14849 | 0.14849 | 0.0 | 12.30 Comm | 0.044531 | 0.044531 | 0.044531 | 0.0 | 3.69 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.06 Other | | 0.1199 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59346 ave 59346 max 59346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59346 Ave neighs/atom = 511.603 Neighbor list builds = 164 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945332 -823.2764 -823.2764 652.92376 -214.9524 2.1358894 2171.5878 -823.2764 0 945400 -823.28136 -823.28136 -128.79513 -86.064056 -73.92444 -226.39688 -823.28136 0 945500 -823.28148 -823.28148 1.9861713 -0.24763392 3.0250181 3.1811298 -823.28148 0 945600 -823.28148 -823.28148 2.0947845 -0.94508055 5.2461593 1.9832748 -823.28148 0 945700 -823.28148 -823.28148 -0.082446997 -0.52906654 0.13490199 0.14682356 -823.28148 0 945800 -823.28148 -823.28148 -0.14346381 -0.067862684 -0.15808811 -0.20444064 -823.28148 0 945900 -823.28148 -823.28148 -0.018127224 0.021852932 -0.0077795293 -0.068455074 -823.28148 0 946000 -823.28148 -823.28148 -0.038137306 -0.0098470934 -0.084765758 -0.019799068 -823.28148 0 946100 -823.28148 -823.28148 0.0041452305 0.0048457247 0.0031979673 0.0043919996 -823.28148 0 946200 -823.28148 -823.28148 0.00065975627 0.0034954546 -0.0015848969 6.8711164e-05 -823.28148 0 946264 -823.28148 -823.28148 0.00066318057 5.1733514e-05 -3.369891e-05 0.0019715071 -823.28148 0 Loop time of 1.29578 on 1 procs for 932 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 = -823.276396358 -823.281479481 -823.281479481 Force two-norm initial, final = 2.65888 2.72171e-06 Force max component initial, final = 2.56057 2.32466e-06 Final line search alpha, max atom move = 1 2.32466e-06 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0315 | 1.0315 | 1.0315 | 0.0 | 79.60 Neigh | 0.10401 | 0.10401 | 0.10401 | 0.0 | 8.03 Comm | 0.046818 | 0.046818 | 0.046818 | 0.0 | 3.61 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.06 Other | | 0.1125 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59382 ave 59382 max 59382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59382 Ave neighs/atom = 511.914 Neighbor list builds = 116 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 : 946264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946264 -823.19979 -823.19979 371.10876 -115.15889 -7.5460638 1236.0312 -823.19979 0 946300 -823.20139 -823.20139 -194.00786 -179.66116 -302.52861 -99.833824 -823.20139 0 946400 -823.2015 -823.2015 0.81461751 5.4101507 -1.7854378 -1.1808605 -823.2015 0 946500 -823.2015 -823.2015 0.43452884 1.2547911 0.59425439 -0.54545893 -823.2015 0 946600 -823.2015 -823.2015 -0.031615113 -0.2487947 -0.32951277 0.48346213 -823.2015 0 946700 -823.2015 -823.2015 0.054294411 0.13020953 -0.51352348 0.54619719 -823.2015 0 946800 -823.2015 -823.2015 -0.003488489 -0.011273368 -0.0076219068 0.0084298074 -823.2015 0 946900 -823.2015 -823.2015 -0.00032534238 -0.00032159927 -0.00033507895 -0.00031934893 -823.2015 0 947000 -823.2015 -823.2015 1.1555674e-05 -7.7746194e-05 9.8598959e-05 1.3814259e-05 -823.2015 0 947100 -823.2015 -823.2015 2.0245412e-08 2.6759609e-08 6.4597157e-09 2.7516912e-08 -823.2015 0 947119 -823.2015 -823.2015 2.5658721e-08 2.2561818e-08 3.4685151e-08 1.9729194e-08 -823.2015 0 Loop time of 1.18397 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.199793893 -823.201496938 -823.201496938 Force two-norm initial, final = 1.51373 5.58707e-11 Force max component initial, final = 1.45768 4.09086e-11 Final line search alpha, max atom move = 1 4.09086e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9447 | 0.9447 | 0.9447 | 0.0 | 79.79 Neigh | 0.091121 | 0.091121 | 0.091121 | 0.0 | 7.70 Comm | 0.043076 | 0.043076 | 0.043076 | 0.0 | 3.64 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Other | | 0.1042 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59366 ave 59366 max 59366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59366 Ave neighs/atom = 511.776 Neighbor list builds = 101 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947119 -823.17795 -823.17795 124.07838 5.9268855 -10.638768 376.94701 -823.17795 0 947200 -823.17811 -823.17811 0.1855874 0.26154334 -1.20489 1.5001088 -823.17811 0 947300 -823.17811 -823.17811 0.58307758 -0.44407103 0.071872946 2.1214308 -823.17811 0 947400 -823.17811 -823.17811 -0.12112334 -0.18895307 0.08385952 -0.25827646 -823.17811 0 947500 -823.17811 -823.17811 -0.027721504 -0.027264731 -0.046001242 -0.0098985394 -823.17811 0 947600 -823.17811 -823.17811 -0.0013650626 -0.0016222395 -0.0050671495 0.0025942012 -823.17811 0 947700 -823.17811 -823.17811 -0.00019681383 -0.0013657595 0.00053464422 0.00024067382 -823.17811 0 947800 -823.17811 -823.17811 -8.1831767e-06 2.6890425e-05 -1.7027611e-05 -3.4412344e-05 -823.17811 0 947900 -823.17811 -823.17811 1.893681e-09 1.6407341e-08 3.0597314e-09 -1.3786029e-08 -823.17811 0 948000 -823.17811 -823.17811 2.1006337e-08 2.8251962e-08 6.609134e-09 2.8157915e-08 -823.17811 0 948068 -823.17811 -823.17811 -1.2539562e-09 -7.8691893e-10 3.133389e-09 -6.1083387e-09 -823.17811 0 Loop time of 1.26255 on 1 procs for 949 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.177954103 -823.178107331 -823.178107331 Force two-norm initial, final = 0.458874 1.49625e-11 Force max component initial, final = 0.444585 7.20441e-12 Final line search alpha, max atom move = 1 7.20441e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0537 | 1.0537 | 1.0537 | 0.0 | 83.45 Neigh | 0.048803 | 0.048803 | 0.048803 | 0.0 | 3.87 Comm | 0.04417 | 0.04417 | 0.04417 | 0.0 | 3.50 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.06 Other | | 0.115 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948068 -823.21036 -823.21036 -154.10193 43.371033 -2.4217205 -503.2551 -823.21036 0 948100 -823.21063 -823.21063 24.506492 33.28983 84.182288 -43.952643 -823.21063 0 948200 -823.21065 -823.21065 -1.1361496 0.72450155 -7.4516937 3.3187434 -823.21065 0 948300 -823.21065 -823.21065 0.031558143 0.16493195 -0.099224046 0.028966521 -823.21065 0 948400 -823.21065 -823.21065 0.37303588 0.31357685 0.46799467 0.3375361 -823.21065 0 948500 -823.21065 -823.21065 0.029030773 0.28779185 -0.23169709 0.030997553 -823.21065 0 948503 -823.21065 -823.21065 -0.03828851 0.16795638 0.059330278 -0.34215219 -823.21065 0 Loop time of 0.615747 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.21036245 -823.210645907 -823.210645907 Force two-norm initial, final = 0.61504 0.000460545 Force max component initial, final = 0.593576 0.000403559 Final line search alpha, max atom move = 1 0.000403559 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48393 | 0.48393 | 0.48393 | 0.0 | 78.59 Neigh | 0.056401 | 0.056401 | 0.056401 | 0.0 | 9.16 Comm | 0.022342 | 0.022342 | 0.022342 | 0.0 | 3.63 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.06 Other | | 0.05257 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 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 : 948503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948503 -823.29745 -823.29745 -415.44165 116.74486 -24.569599 -1338.5002 -823.29745 0 948600 -823.2995 -823.2995 25.993958 61.492985 14.966649 1.5222399 -823.2995 0 948700 -823.29953 -823.29953 -0.54583517 -0.39193156 -0.57280939 -0.67276457 -823.29953 0 948800 -823.29953 -823.29953 -0.14870866 0.79469088 -0.78431566 -0.4565012 -823.29953 0 948900 -823.29953 -823.29953 0.29914651 0.3861598 0.31045052 0.20082921 -823.29953 0 949000 -823.29953 -823.29953 0.060643493 0.10730816 0.08780203 -0.013179709 -823.29953 0 949100 -823.29953 -823.29953 0.011948032 0.049436734 0.023339965 -0.036932602 -823.29953 0 949200 -823.29953 -823.29953 0.014128173 0.028452463 0.015954131 -0.0020220742 -823.29953 0 949300 -823.29953 -823.29953 0.00037701121 -0.000251395 0.0003683783 0.0010140503 -823.29953 0 949400 -823.29953 -823.29953 0.00022635203 -7.1290152e-05 8.8717303e-05 0.00066162895 -823.29953 0 949500 -823.29953 -823.29953 2.1270294e-05 6.8420319e-05 -1.164531e-05 7.0358736e-06 -823.29953 0 949600 -823.29953 -823.29953 8.2012149e-07 1.3621502e-06 2.4069028e-07 8.5752393e-07 -823.29953 0 949700 -823.29953 -823.29953 -9.2158327e-09 6.0517819e-08 2.6628015e-08 -1.1479333e-07 -823.29953 0 949728 -823.29953 -823.29953 -4.4497176e-09 6.981386e-09 -5.1384791e-09 -1.519206e-08 -823.29953 0 Loop time of 1.67873 on 1 procs for 1225 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 = -823.297451529 -823.299532942 -823.299532942 Force two-norm initial, final = 1.63748 2.66264e-11 Force max component initial, final = 1.57866 1.79178e-11 Final line search alpha, max atom move = 1 1.79178e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3622 | 1.3622 | 1.3622 | 0.0 | 81.14 Neigh | 0.10813 | 0.10813 | 0.10813 | 0.0 | 6.44 Comm | 0.059804 | 0.059804 | 0.059804 | 0.0 | 3.56 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.06 Other | | 0.1474 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59379 ave 59379 max 59379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59379 Ave neighs/atom = 511.888 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949728 -823.44134 -823.44134 -658.21578 186.69243 3.9454401 -2165.2852 -823.44134 0 949800 -823.44672 -823.44672 -37.13906 -7.9999105 -7.9016424 -95.515628 -823.44672 0 949900 -823.44687 -823.44687 1.9118131 1.8017483 1.8794874 2.0542037 -823.44687 0 950000 -823.44687 -823.44687 -0.64619336 -4.145036 0.83074781 1.3757081 -823.44687 0 950100 -823.44687 -823.44687 -0.093114972 -0.14136055 0.35950169 -0.49748605 -823.44687 0 950200 -823.44687 -823.44687 -0.003013715 -0.0022111487 -0.0042373096 -0.0025926868 -823.44687 0 950300 -823.44687 -823.44687 -3.0859534e-06 -4.6140059e-06 -3.7367507e-06 -9.0710357e-07 -823.44687 0 950396 -823.44687 -823.44687 1.2323139e-07 9.3018574e-08 1.7579684e-07 1.0087876e-07 -823.44687 0 Loop time of 0.979145 on 1 procs for 668 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 = -823.441337748 -823.446872599 -823.446872599 Force two-norm initial, final = 2.64814 2.63428e-10 Force max component initial, final = 2.55351 2.07282e-10 Final line search alpha, max atom move = 1 2.07282e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74249 | 0.74249 | 0.74249 | 0.0 | 75.83 Neigh | 0.1173 | 0.1173 | 0.1173 | 0.0 | 11.98 Comm | 0.036425 | 0.036425 | 0.036425 | 0.0 | 3.72 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.06 Other | | 0.08224 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950396 -823.64385 -823.64385 -951.25519 221.72084 -50.939484 -3024.5469 -823.64385 0 950400 -823.64966 -823.64966 1027.5812 1732.3584 2517.9151 -1167.5301 -823.64966 0 950500 -823.65461 -823.65461 21.269946 61.738648 23.780447 -21.709256 -823.65461 0 950600 -823.65468 -823.65468 -4.0993628 -8.84009 -6.474188 3.0161897 -823.65468 0 950700 -823.65469 -823.65469 -0.4413568 0.16676167 -0.68008901 -0.81074305 -823.65469 0 950740 -823.65469 -823.65469 -0.057823753 -0.32644558 0.13173189 0.021242432 -823.65469 0 Loop time of 0.589732 on 1 procs for 344 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 = -823.643852332 -823.654687182 -823.654687182 Force two-norm initial, final = 3.69341 0.000545256 Force max component initial, final = 3.56619 0.0003848 Final line search alpha, max atom move = 1 0.0003848 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3818 | 0.3818 | 0.3818 | 0.0 | 64.74 Neigh | 0.14116 | 0.14116 | 0.14116 | 0.0 | 23.94 Comm | 0.024277 | 0.024277 | 0.024277 | 0.0 | 4.12 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.05 Other | | 0.04213 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59375 ave 59375 max 59375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59375 Ave neighs/atom = 511.853 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950740 -823.90796 -823.90796 -1189.0802 282.73003 -26.297725 -3823.673 -823.90796 0 950800 -823.92519 -823.92519 31.5277 33.230222 31.322942 30.029936 -823.92519 0 950900 -823.92572 -823.92572 -21.878927 -46.012023 14.166952 -33.791709 -823.92572 0 951000 -823.92573 -823.92573 -1.141347 -2.3837413 -1.1118931 0.071593526 -823.92573 0 951100 -823.92574 -823.92574 -0.93161387 -0.4025092 -1.2357024 -1.15663 -823.92574 0 951200 -823.92574 -823.92574 -0.13404631 -0.11843337 -0.1358337 -0.14787186 -823.92574 0 951300 -823.92574 -823.92574 -0.11705302 -0.12148018 -0.58243883 0.35275993 -823.92574 0 951400 -823.92574 -823.92574 0.023956591 0.0080365137 -0.0086346105 0.072467868 -823.92574 0 951500 -823.92574 -823.92574 -0.0031342906 -0.0047680219 -0.0041198682 -0.00051498161 -823.92574 0 951600 -823.92574 -823.92574 -5.5185208e-05 -5.2398611e-05 -3.1523589e-05 -8.1633423e-05 -823.92574 0 951700 -823.92574 -823.92574 -9.2918223e-07 -3.9143196e-07 -8.021749e-07 -1.5939398e-06 -823.92574 0 951800 -823.92574 -823.92574 8.4795798e-08 7.7459984e-08 1.4081163e-07 3.6115781e-08 -823.92574 0 951900 -823.92574 -823.92574 -6.5863e-08 -1.9451206e-07 -2.217006e-08 1.9093118e-08 -823.92574 0 951915 -823.92574 -823.92574 1.1118268e-08 2.2108478e-08 -1.8732859e-09 1.3119611e-08 -823.92574 0 Loop time of 1.68494 on 1 procs for 1175 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 = -823.907962876 -823.925735936 -823.925735936 Force two-norm initial, final = 4.67062 3.19149e-11 Force max component initial, final = 4.50727 2.60519e-11 Final line search alpha, max atom move = 1 2.60519e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3054 | 1.3054 | 1.3054 | 0.0 | 77.47 Neigh | 0.17348 | 0.17348 | 0.17348 | 0.0 | 10.30 Comm | 0.062477 | 0.062477 | 0.062477 | 0.0 | 3.71 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.06 Other | | 0.1424 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 192 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951915 -824.2373 -824.2373 -1452.2436 285.86839 -9.4029127 -4633.1963 -824.2373 0 952000 -824.26365 -824.26365 -129.38539 -183.88733 -32.922455 -171.34639 -824.26365 0 952100 -824.2639 -824.2639 -1.3306512 -8.3246472 -34.757807 39.0905 -824.2639 0 952200 -824.26392 -824.26392 -0.357857 -4.0132103 -1.4199862 4.3596256 -824.26392 0 952300 -824.26392 -824.26392 -0.91058007 2.0593892 -2.6764979 -2.1146315 -824.26392 0 952400 -824.26392 -824.26392 -0.75265449 0.086684825 -1.7000716 -0.64457668 -824.26392 0 952500 -824.26392 -824.26392 0.20553362 -0.30655313 -0.027753239 0.95090724 -824.26392 0 952600 -824.26392 -824.26392 0.13390243 0.7634127 -0.076910297 -0.28479512 -824.26392 0 952700 -824.26392 -824.26392 0.010309626 0.0068962711 0.031921671 -0.0078890643 -824.26392 0 952800 -824.26392 -824.26392 0.0005215654 0.0015836129 0.00030594097 -0.00032485764 -824.26392 0 952900 -824.26392 -824.26392 -1.1516648e-06 5.5710757e-06 -1.0619549e-06 -7.9641151e-06 -824.26392 0 953000 -824.26392 -824.26392 -6.46329e-08 1.1871912e-07 1.7536626e-07 -4.8798408e-07 -824.26392 0 953037 -824.26392 -824.26392 5.8816816e-08 3.1118298e-07 -1.1677779e-08 -1.2305475e-07 -824.26392 0 Loop time of 1.65882 on 1 procs for 1122 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 = -824.237303855 -824.263919356 -824.263919356 Force two-norm initial, final = 5.6554 4.03418e-10 Force max component initial, final = 5.45976 3.6654e-10 Final line search alpha, max atom move = 1 3.6654e-10 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2463 | 1.2463 | 1.2463 | 0.0 | 75.13 Neigh | 0.21239 | 0.21239 | 0.21239 | 0.0 | 12.80 Comm | 0.062405 | 0.062405 | 0.062405 | 0.0 | 3.76 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.06 Other | | 0.1365 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 235 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953037 -824.63566 -824.63566 -1711.317 281.47261 -3.4405738 -5411.9829 -824.63566 0 953100 -824.67168 -824.67168 115.06836 217.0348 -597.10095 725.27122 -824.67168 0 953200 -824.67285 -824.67285 13.130232 27.237572 6.4188053 5.7343199 -824.67285 0 953300 -824.67287 -824.67287 -7.271102 -21.909637 14.755964 -14.659633 -824.67287 0 953400 -824.67287 -824.67287 -8.0659967 5.4827303 -15.315209 -14.365511 -824.67287 0 953500 -824.67287 -824.67287 0.22893127 0.48502466 0.15195549 0.049813662 -824.67287 0 953600 -824.67287 -824.67287 0.05268052 0.16171199 -0.11105006 0.10737963 -824.67287 0 953700 -824.67287 -824.67287 0.0036138309 -0.0030301856 0.022610532 -0.0087388539 -824.67287 0 953800 -824.67287 -824.67287 8.6864048e-05 0.00013402259 0.00012621284 3.5671101e-07 -824.67287 0 953900 -824.67287 -824.67287 -2.6183593e-08 -5.7817312e-08 -5.8672826e-08 3.7939359e-08 -824.67287 0 953940 -824.67287 -824.67287 -3.4617692e-09 1.3570494e-09 -1.1836129e-08 9.3771848e-11 -824.67287 0 Loop time of 1.42729 on 1 procs for 903 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 = -824.635661746 -824.672873942 -824.672873942 Force two-norm initial, final = 6.60461 1.69262e-11 Force max component initial, final = 6.37499 1.39366e-11 Final line search alpha, max atom move = 1 1.39366e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 70.38 Neigh | 0.25414 | 0.25414 | 0.25414 | 0.0 | 17.81 Comm | 0.056354 | 0.056354 | 0.056354 | 0.0 | 3.95 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.06 Other | | 0.1113 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 280 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953940 -825.10606 -825.10606 -1984.8924 210.7694 4.0988009 -6169.5455 -825.10606 0 954000 -825.15407 -825.15407 -67.342171 -35.388442 -62.525203 -104.11287 -825.15407 0 954100 -825.15549 -825.15549 -40.388224 -1.2036077 -100.9941 -18.966964 -825.15549 0 954200 -825.15552 -825.15552 -17.012223 -26.301576 -14.794526 -9.9405679 -825.15552 0 954300 -825.15553 -825.15553 -2.3427544 -6.1840521 6.0251812 -6.8693922 -825.15553 0 954400 -825.15553 -825.15553 0.0038792236 0.26380812 -0.097324909 -0.15484554 -825.15553 0 954454 -825.15553 -825.15553 -0.015065573 -0.021666944 0.15598824 -0.17951802 -825.15553 0 Loop time of 0.878815 on 1 procs for 514 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 = -825.106062895 -825.155528935 -825.155528935 Force two-norm initial, final = 7.52548 0.000281467 Force max component initial, final = 7.26402 0.000211367 Final line search alpha, max atom move = 1 0.000211367 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57499 | 0.57499 | 0.57499 | 0.0 | 65.43 Neigh | 0.20354 | 0.20354 | 0.20354 | 0.0 | 23.16 Comm | 0.035924 | 0.035924 | 0.035924 | 0.0 | 4.09 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.05 Other | | 0.06381 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 222 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954454 -825.64978 -825.64978 -2258.6738 97.420211 38.166581 -6911.6081 -825.64978 0 954500 -825.70987 -825.70987 32.140987 10.945843 9.5715615 75.905558 -825.70987 0 954600 -825.71253 -825.71253 -9.442603 -21.077921 -13.230083 5.9801946 -825.71253 0 954700 -825.71262 -825.71262 -7.1813772 -26.026047 9.1515091 -4.6695933 -825.71262 0 954800 -825.71263 -825.71263 8.0422343 11.394327 6.13407 6.5983058 -825.71263 0 954900 -825.71263 -825.71263 -0.32917135 0.77421889 -0.30307858 -1.4586544 -825.71263 0 955000 -825.71263 -825.71263 -0.063675142 -0.11104955 0.010657047 -0.09063292 -825.71263 0 955100 -825.71263 -825.71263 0.0033077107 0.00471246 -0.0012020288 0.0064127008 -825.71263 0 955200 -825.71263 -825.71263 -4.5620641e-05 -3.6860831e-05 0.00010158161 -0.0002015827 -825.71263 0 955202 -825.71263 -825.71263 -3.4600838e-05 -3.6613753e-05 -3.503214e-05 -3.215662e-05 -825.71263 0 Loop time of 1.18197 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 = -825.6497778 -825.712632024 -825.712632024 Force two-norm initial, final = 8.42554 1.42423e-07 Force max component initial, final = 8.13348 4.30577e-08 Final line search alpha, max atom move = 1 4.30577e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83515 | 0.83515 | 0.83515 | 0.0 | 70.66 Neigh | 0.20891 | 0.20891 | 0.20891 | 0.0 | 17.67 Comm | 0.046078 | 0.046078 | 0.046078 | 0.0 | 3.90 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.05 Other | | 0.09104 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 230 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955202 -826.26367 -826.26367 -2458.6002 -56.686913 97.63442 -7416.748 -826.26367 0 955300 -826.33698 -826.33698 95.746783 -11.958955 -129.99337 429.19268 -826.33698 0 955400 -826.33866 -826.33866 0.13520645 12.747053 17.835144 -30.176578 -826.33866 0 955500 -826.33873 -826.33873 -2.3490843 -2.7221972 -3.361031 -0.9640247 -826.33873 0 955600 -826.33874 -826.33874 -31.964338 -29.89636 -14.32287 -51.673783 -826.33874 0 955700 -826.33874 -826.33874 -5.5717089 -5.9949732 -1.5247922 -9.1953614 -826.33874 0 955800 -826.33874 -826.33874 -0.13987754 -0.12872855 -0.15032689 -0.14057719 -826.33874 0 955900 -826.33874 -826.33874 0.062676149 -0.038969885 0.10410203 0.1228963 -826.33874 0 956000 -826.33874 -826.33874 -0.0024903152 -0.0096543543 -0.0047503862 0.0069337949 -826.33874 0 956005 -826.33874 -826.33874 0.0024404681 0.0028881899 0.0029422439 0.0014909706 -826.33874 0 Loop time of 1.32295 on 1 procs for 803 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 = -826.263673373 -826.338741042 -826.338741042 Force two-norm initial, final = 9.05045 6.97111e-06 Force max component initial, final = 8.72283 3.45845e-06 Final line search alpha, max atom move = 1 3.45845e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89715 | 0.89715 | 0.89715 | 0.0 | 67.81 Neigh | 0.27463 | 0.27463 | 0.27463 | 0.0 | 20.76 Comm | 0.052724 | 0.052724 | 0.052724 | 0.0 | 3.99 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.05 Other | | 0.09761 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59574 Ave neighs/atom = 513.569 Neighbor list builds = 302 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956005 -826.93386 -826.93386 -2629.6484 -311.05995 187.68272 -7765.568 -826.93386 0 956100 -827.01705 -827.01705 -240.9512 -82.468034 -235.54525 -404.8403 -827.01705 0 956200 -827.0181 -827.0181 1.7659291 -20.759662 25.608374 0.44907485 -827.0181 0 956300 -827.01811 -827.01811 -1.2765966 -1.6447636 -1.5273576 -0.65766857 -827.01811 0 956400 -827.01811 -827.01811 2.596047 8.5057653 -4.0652177 3.3475936 -827.01811 0 956500 -827.01811 -827.01811 -8.6896416 -2.0367558 -14.536311 -9.4958577 -827.01811 0 956600 -827.01811 -827.01811 -0.00031557648 -0.011676667 -0.0051676709 0.015897608 -827.01811 0 956651 -827.01811 -827.01811 -0.0009201666 -0.00042107196 -0.0012167315 -0.0011226963 -827.01811 0 Loop time of 1.03248 on 1 procs for 646 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 = -826.933862872 -827.018114728 -827.018114728 Force two-norm initial, final = 9.48976 2.15329e-06 Force max component initial, final = 9.12745 1.42928e-06 Final line search alpha, max atom move = 1 1.42928e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72483 | 0.72483 | 0.72483 | 0.0 | 70.20 Neigh | 0.18832 | 0.18832 | 0.18832 | 0.0 | 18.24 Comm | 0.039986 | 0.039986 | 0.039986 | 0.0 | 3.87 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.05 Other | | 0.07869 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 207 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956651 -827.63232 -827.63232 -2699.7745 -616.00402 315.55301 -7798.8725 -827.63232 0 956700 -827.71396 -827.71396 205.45396 365.50543 272.02185 -21.165409 -827.71396 0 956800 -827.71824 -827.71824 -20.63259 -3.7126044 -48.5761 -9.6090647 -827.71824 0 956900 -827.71835 -827.71835 -6.8667124 15.765417 -18.210188 -18.155365 -827.71835 0 957000 -827.71836 -827.71836 -1.4663065 -1.4081235 -2.1574085 -0.83338746 -827.71836 0 957100 -827.71836 -827.71836 -0.70843562 0.10866147 -3.6975883 1.46362 -827.71836 0 957200 -827.71836 -827.71836 0.029899615 0.034590393 0.035911897 0.019196554 -827.71836 0 957300 -827.71836 -827.71836 0.0032147404 0.044606118 0.012820845 -0.047782742 -827.71836 0 957400 -827.71836 -827.71836 -0.0015964504 -0.0011602423 -0.0004976012 -0.0031315076 -827.71836 0 957500 -827.71836 -827.71836 1.1193524e-07 1.3087422e-07 6.0290494e-08 1.4464099e-07 -827.71836 0 957600 -827.71836 -827.71836 -3.0577952e-09 4.0401876e-10 -9.2366006e-09 -3.4080368e-10 -827.71836 0 957630 -827.71836 -827.71836 5.0886564e-09 7.8068681e-10 7.8432957e-09 6.6419866e-09 -827.71836 0 Loop time of 1.48681 on 1 procs for 979 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 = -827.632316508 -827.718358084 -827.718358084 Force two-norm initial, final = 9.55799 1.82056e-11 Force max component initial, final = 9.16075 9.20739e-12 Final line search alpha, max atom move = 1 9.20739e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 73.81 Neigh | 0.21365 | 0.21365 | 0.21365 | 0.0 | 14.37 Comm | 0.056206 | 0.056206 | 0.056206 | 0.0 | 3.78 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.06 Other | | 0.1185 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 235 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957630 -828.30824 -828.30824 -2528.4694 -994.67745 606.12103 -7196.8517 -828.30824 0 957700 -828.38143 -828.38143 -206.28534 -739.79184 -112.99463 233.93047 -828.38143 0 957800 -828.38357 -828.38357 2.4570693 -10.132852 0.22240991 17.28165 -828.38357 0 957900 -828.38367 -828.38367 -0.60878588 3.1169172 2.1303163 -7.0735912 -828.38367 0 958000 -828.38369 -828.38369 -0.70429269 -1.5741233 -0.43137958 -0.10737524 -828.38369 0 958100 -828.38369 -828.38369 -0.77208986 -1.9932623 -0.11940995 -0.20359737 -828.38369 0 958200 -828.38369 -828.38369 -0.063148511 -0.0046847458 -0.15428295 -0.030477843 -828.38369 0 958300 -828.38369 -828.38369 -0.015139325 -0.036891086 0.0013924527 -0.0099193427 -828.38369 0 958400 -828.38369 -828.38369 -2.0405636e-05 -0.00046852643 -0.00044610123 0.00085341075 -828.38369 0 958500 -828.38369 -828.38369 5.3363116e-09 -7.1358236e-09 3.8333596e-09 1.9311399e-08 -828.38369 0 958574 -828.38369 -828.38369 -3.3053788e-08 3.4416875e-09 -5.9131414e-08 -4.3471637e-08 -828.38369 0 Loop time of 1.45711 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.308240801 -828.383690773 -828.383690773 Force two-norm initial, final = 8.90499 9.37237e-11 Force max component initial, final = 8.44835 6.9372e-11 Final line search alpha, max atom move = 1 6.9372e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0601 | 1.0601 | 1.0601 | 0.0 | 72.75 Neigh | 0.22626 | 0.22626 | 0.22626 | 0.0 | 15.53 Comm | 0.055411 | 0.055411 | 0.055411 | 0.0 | 3.80 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.05 Other | | 0.1144 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 248 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958574 -828.88694 -828.88694 -2179.9479 -1423.5065 912.04809 -6028.3851 -828.88694 0 958600 -828.93278 -828.93278 -744.47195 -160.80723 -283.81306 -1788.7956 -828.93278 0 958700 -828.93848 -828.93848 -23.886052 -17.705303 185.92562 -239.87847 -828.93848 0 958800 -828.93869 -828.93869 -2.0503506 -1.9758036 -4.3710328 0.19578455 -828.93869 0 958900 -828.9387 -828.9387 -4.2983882 -7.8578519 -7.5880362 2.5507236 -828.9387 0 959000 -828.9387 -828.9387 1.7901317 4.1850913 2.3222825 -1.1369787 -828.9387 0 959100 -828.9387 -828.9387 0.23684963 0.19426413 -0.20502867 0.72131341 -828.9387 0 959200 -828.9387 -828.9387 0.035425429 0.036042507 0.02272832 0.047505459 -828.9387 0 959300 -828.9387 -828.9387 -0.0085703588 -0.008174252 -0.016611106 -0.0009257186 -828.9387 0 959366 -828.9387 -828.9387 -3.138988e-07 1.0199508e-05 1.507155e-05 -2.6212755e-05 -828.9387 0 Loop time of 1.24634 on 1 procs for 792 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 = -828.886936535 -828.938698192 -828.938698192 Force two-norm initial, final = 7.63177 4.08624e-08 Force max component initial, final = 7.07271 3.07574e-08 Final line search alpha, max atom move = 1 3.07574e-08 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89091 | 0.89091 | 0.89091 | 0.0 | 71.48 Neigh | 0.21039 | 0.21039 | 0.21039 | 0.0 | 16.88 Comm | 0.048113 | 0.048113 | 0.048113 | 0.0 | 3.86 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.0961 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 231 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959366 -829.28448 -829.28448 -1534.4061 -1878.6518 1331.7215 -4056.2881 -829.28448 0 959400 -829.30533 -829.30533 -461.24808 -43.767393 -806.79845 -533.17839 -829.30533 0 959500 -829.30742 -829.30742 -17.393339 -25.843821 -26.302899 -0.033297322 -829.30742 0 959600 -829.30763 -829.30763 -18.808081 -2.6664658 -38.636459 -15.121319 -829.30763 0 959700 -829.30764 -829.30764 -0.66816827 1.1553947 -2.0187903 -1.1411092 -829.30764 0 959800 -829.30764 -829.30764 -1.6022785 -2.8225331 -0.97765905 -1.0066433 -829.30764 0 959900 -829.30764 -829.30764 -1.5093188 -0.63992422 -3.1970608 -0.69097148 -829.30764 0 960000 -829.30764 -829.30764 -0.19022031 0.22622943 -0.55601217 -0.2408782 -829.30764 0 960100 -829.30764 -829.30764 0.74782728 0.33845106 0.94390418 0.96112662 -829.30764 0 960200 -829.30764 -829.30764 -0.18355182 0.092713881 -0.3451877 -0.29818164 -829.30764 0 960300 -829.30764 -829.30764 -0.27066148 -0.39827704 -0.17890531 -0.2348021 -829.30764 0 960400 -829.30764 -829.30764 -0.096005278 -0.13883721 -0.051674441 -0.097504182 -829.30764 0 960437 -829.30764 -829.30764 0.13224619 0.28585727 -0.16742382 0.27830512 -829.30764 0 Loop time of 1.5637 on 1 procs for 1071 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 = -829.284483419 -829.307639291 -829.307639291 Force two-norm initial, final = 5.64722 0.000539615 Force max component initial, final = 4.75687 0.000335178 Final line search alpha, max atom move = 1 0.000335178 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2063 | 1.2063 | 1.2063 | 0.0 | 77.15 Neigh | 0.16669 | 0.16669 | 0.16669 | 0.0 | 10.66 Comm | 0.057649 | 0.057649 | 0.057649 | 0.0 | 3.69 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.06 Other | | 0.1318 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 183 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960437 -829.44609 -829.44609 -580.43558 -1938.3362 1749.3609 -1552.3315 -829.44609 0 960500 -829.44985 -829.44985 -13.322425 64.244255 -45.233091 -58.978439 -829.44985 0 960600 -829.44995 -829.44995 -7.9972429 -2.271114 -9.8848559 -11.835759 -829.44995 0 960700 -829.44996 -829.44996 0.15242924 -0.1205269 0.16640979 0.41140484 -829.44996 0 960800 -829.44996 -829.44996 0.025748511 0.0050584314 0.013580866 0.058606235 -829.44996 0 960900 -829.44996 -829.44996 -0.054233587 -0.079527452 -0.054665126 -0.028508183 -829.44996 0 960955 -829.44996 -829.44996 0.01507784 0.0047771932 -0.0029877027 0.043444029 -829.44996 0 Loop time of 0.78941 on 1 procs for 518 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 = -829.446091281 -829.449955411 -829.449955411 Force two-norm initial, final = 3.60375 5.21365e-05 Force max component initial, final = 2.27245 5.09345e-05 Final line search alpha, max atom move = 1 5.09345e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58288 | 0.58288 | 0.58288 | 0.0 | 73.84 Neigh | 0.11238 | 0.11238 | 0.11238 | 0.0 | 14.24 Comm | 0.029954 | 0.029954 | 0.029954 | 0.0 | 3.79 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.06 Other | | 0.06364 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960955 -829.38353 -829.38353 276.00876 -1928.1859 2008.1979 748.01437 -829.38353 0 961000 -829.38483 -829.38483 -92.99856 -65.438124 -83.683051 -129.87451 -829.38483 0 961100 -829.38488 -829.38488 3.6921519 9.36244 1.7125542 0.001461498 -829.38488 0 961200 -829.38488 -829.38488 -0.19088689 0.085221182 0.91441281 -1.5722947 -829.38488 0 961300 -829.38488 -829.38488 -0.18006018 -0.64587618 0.70424828 -0.59855265 -829.38488 0 961400 -829.38488 -829.38488 0.0054149888 -0.003122335 0.063050973 -0.043683672 -829.38488 0 961462 -829.38488 -829.38488 0.00063809325 0.0010257388 0.00057301881 0.00031552212 -829.38488 0 Loop time of 0.757139 on 1 procs for 507 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 = -829.383534903 -829.384881112 -829.384881112 Force two-norm initial, final = 3.38984 1.67504e-06 Force max component initial, final = 2.35411 1.20281e-06 Final line search alpha, max atom move = 1 1.20281e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56977 | 0.56977 | 0.56977 | 0.0 | 75.25 Neigh | 0.095647 | 0.095647 | 0.095647 | 0.0 | 12.63 Comm | 0.028602 | 0.028602 | 0.028602 | 0.0 | 3.78 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.06 Other | | 0.06259 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961462 -829.16885 -829.16885 911.92568 -1743.8837 2065.1267 2414.534 -829.16885 0 961500 -829.17629 -829.17629 -95.64966 -71.971317 -209.14061 -5.8370495 -829.17629 0 961600 -829.17678 -829.17678 -4.3460497 15.687703 -24.251004 -4.4748488 -829.17678 0 961700 -829.17679 -829.17679 -3.3160856 -3.4034763 -3.2658002 -3.2789802 -829.17679 0 961800 -829.1768 -829.1768 0.9103108 0.84770667 -0.025090758 1.9083165 -829.1768 0 961900 -829.1768 -829.1768 0.038184207 0.16112707 -0.29098878 0.24441433 -829.1768 0 962000 -829.1768 -829.1768 0.13868103 0.19562773 0.073572234 0.14684312 -829.1768 0 962100 -829.1768 -829.1768 0.011535323 -0.02036621 0.099539384 -0.044567206 -829.1768 0 962200 -829.1768 -829.1768 -0.019533266 -0.018481566 -0.03139058 -0.008727652 -829.1768 0 962300 -829.1768 -829.1768 -2.8643748e-05 -8.6133194e-05 6.4440565e-05 -6.4238615e-05 -829.1768 0 962400 -829.1768 -829.1768 -2.5023876e-06 3.0103158e-06 -1.5036304e-07 -1.0367116e-05 -829.1768 0 962500 -829.1768 -829.1768 9.9560934e-08 9.5760037e-08 7.0086331e-08 1.3283643e-07 -829.1768 0 962575 -829.1768 -829.1768 2.3300851e-08 -2.5205539e-09 5.075065e-08 2.1672456e-08 -829.1768 0 Loop time of 1.56316 on 1 procs for 1113 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 = -829.168848594 -829.176795645 -829.176795645 Force two-norm initial, final = 4.33501 6.98551e-11 Force max component initial, final = 2.83057 5.94924e-11 Final line search alpha, max atom move = 1 5.94924e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2479 | 1.2479 | 1.2479 | 0.0 | 79.83 Neigh | 0.1241 | 0.1241 | 0.1241 | 0.0 | 7.94 Comm | 0.055942 | 0.055942 | 0.055942 | 0.0 | 3.58 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.134 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 137 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962575 -828.88677 -828.88677 1297.3826 -1416.0532 1968.3687 3339.8323 -828.88677 0 962600 -828.89938 -828.89938 -120.722 -118.79914 -219.2322 -24.134656 -828.89938 0 962700 -828.90052 -828.90052 -3.5105461 8.2397583 -14.060995 -4.7104015 -828.90052 0 962800 -828.90059 -828.90059 9.3813797 -4.6772806 21.273318 11.548102 -828.90059 0 962900 -828.90059 -828.90059 -2.0895845 -7.8148476 3.1532135 -1.6071195 -828.90059 0 963000 -828.90059 -828.90059 0.13233448 -1.4209046 1.3677342 0.45017388 -828.90059 0 963068 -828.90059 -828.90059 0.037016037 -0.00037640909 0.031214371 0.080210148 -828.90059 0 Loop time of 0.807885 on 1 procs for 493 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 = -828.886767704 -828.900591471 -828.900591471 Force two-norm initial, final = 4.97639 0.000120138 Force max component initial, final = 3.91593 9.40409e-05 Final line search alpha, max atom move = 1 9.40409e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55208 | 0.55208 | 0.55208 | 0.0 | 68.34 Neigh | 0.163 | 0.163 | 0.163 | 0.0 | 20.18 Comm | 0.032106 | 0.032106 | 0.032106 | 0.0 | 3.97 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.06 Other | | 0.06013 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 180 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 : 963068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963068 -828.60069 -828.60069 1358.0291 -1175.2831 1702.0938 3547.2766 -828.60069 0 963100 -828.61441 -828.61441 -156.46902 -269.96958 -116.11976 -83.317704 -828.61441 0 963200 -828.61557 -828.61557 -6.9869657 -6.7011041 -7.7253776 -6.5344152 -828.61557 0 963300 -828.61557 -828.61557 0.74401426 -1.5025983 -0.15225088 3.8868919 -828.61557 0 963400 -828.61557 -828.61557 0.71065454 0.20227547 2.1697432 -0.24005501 -828.61557 0 963500 -828.61557 -828.61557 -1.6804704 -2.8874895 -1.367316 -0.78660572 -828.61557 0 963600 -828.61557 -828.61557 -0.068625789 -0.028524468 0.28439371 -0.46174661 -828.61557 0 963700 -828.61557 -828.61557 0.27940854 0.032855733 0.33551398 0.4698559 -828.61557 0 963800 -828.61557 -828.61557 0.00015226812 -0.00063669983 -0.0024604147 0.0035539189 -828.61557 0 963900 -828.61557 -828.61557 -2.4299098e-06 -4.4839917e-06 -2.6155206e-06 -1.9021724e-07 -828.61557 0 963992 -828.61557 -828.61557 1.3551343e-08 -2.7899705e-08 4.4026464e-08 2.4527271e-08 -828.61557 0 Loop time of 1.32994 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.600694354 -828.615574663 -828.615574663 Force two-norm initial, final = 4.96412 7.048e-11 Force max component initial, final = 4.16008 5.16397e-11 Final line search alpha, max atom move = 1 5.16397e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 77.71 Neigh | 0.13598 | 0.13598 | 0.13598 | 0.0 | 10.22 Comm | 0.048111 | 0.048111 | 0.048111 | 0.0 | 3.62 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.06 Other | | 0.1114 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 144 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 : 963992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963992 -828.34875 -828.34875 1153.6547 -934.26337 1330.5141 3064.7133 -828.34875 0 964000 -828.3567 -828.3567 -368.64664 -155.61616 -575.67645 -374.64732 -828.3567 0 964100 -828.36037 -828.36037 -26.44201 24.38047 -80.88734 -22.819159 -828.36037 0 964200 -828.36037 -828.36037 -14.141294 -5.1469812 -22.100671 -15.17623 -828.36037 0 964300 -828.36038 -828.36038 -1.4571993 -0.69265382 -2.7949175 -0.8840266 -828.36038 0 964400 -828.36038 -828.36038 0.069429371 0.057028753 -0.022022749 0.17328211 -828.36038 0 964419 -828.36038 -828.36038 0.10890147 0.024706663 -0.066444848 0.3684426 -828.36038 0 Loop time of 0.67089 on 1 procs for 427 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 = -828.348753279 -828.360376129 -828.360376129 Force two-norm initial, final = 4.20876 0.000451785 Force max component initial, final = 3.59502 0.000432179 Final line search alpha, max atom move = 1 0.000432179 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48009 | 0.48009 | 0.48009 | 0.0 | 71.56 Neigh | 0.10982 | 0.10982 | 0.10982 | 0.0 | 16.37 Comm | 0.025689 | 0.025689 | 0.025689 | 0.0 | 3.83 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.06 Other | | 0.05481 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 120 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 : 964419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964419 -828.15 -828.15 916.6208 -671.24648 984.07718 2437.0317 -828.15 0 964500 -828.15715 -828.15715 -1.1998386 0.87212791 23.59074 -28.062384 -828.15715 0 964600 -828.15735 -828.15735 -0.88651176 0.16894857 -3.7365758 0.90809198 -828.15735 0 964700 -828.15736 -828.15736 0.31671198 4.2561873 -1.8472008 -1.4588506 -828.15736 0 964800 -828.15736 -828.15736 -0.98570931 -1.7085596 -0.45982038 -0.78874795 -828.15736 0 964900 -828.15736 -828.15736 0.057123043 0.02929663 0.027057315 0.11501519 -828.15736 0 964992 -828.15736 -828.15736 0.00016918072 0.00048945023 -0.00052055926 0.00053865118 -828.15736 0 Loop time of 0.86268 on 1 procs for 573 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 = -828.149998869 -828.157355757 -828.157355757 Force two-norm initial, final = 3.29379 3.16727e-06 Force max component initial, final = 2.85932 6.31972e-07 Final line search alpha, max atom move = 1 6.31972e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64273 | 0.64273 | 0.64273 | 0.0 | 74.50 Neigh | 0.1176 | 0.1176 | 0.1176 | 0.0 | 13.63 Comm | 0.032403 | 0.032403 | 0.032403 | 0.0 | 3.76 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.06 Other | | 0.06937 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 Neighbor list builds = 130 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 : 964992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964992 -828.01642 -828.01642 648.2306 -405.45408 664.57642 1685.5694 -828.01642 0 965000 -828.01872 -828.01872 -97.946421 -40.998352 -189.50368 -63.337231 -828.01872 0 965100 -828.01984 -828.01984 1.1990322 10.612262 6.5358359 -13.551001 -828.01984 0 965200 -828.01987 -828.01987 -0.065507443 2.0237793 1.9258717 -4.1461734 -828.01987 0 965300 -828.01987 -828.01987 1.0316439 -1.2856805 4.2319704 0.14864172 -828.01987 0 965400 -828.01987 -828.01987 -0.46002411 0.026365822 -0.19025168 -1.2161865 -828.01987 0 965500 -828.01987 -828.01987 -0.11526889 0.12733261 -0.21599218 -0.25714709 -828.01987 0 965600 -828.01987 -828.01987 -0.0036781953 -0.030777971 0.042227415 -0.02248403 -828.01987 0 965700 -828.01987 -828.01987 -0.0235486 -0.024091518 -0.019195243 -0.02735904 -828.01987 0 965800 -828.01987 -828.01987 -0.0001307568 5.7313629e-05 2.5724581e-05 -0.00047530861 -828.01987 0 965900 -828.01987 -828.01987 -1.5697619e-06 -8.7165271e-05 7.2141822e-05 1.0314164e-05 -828.01987 0 965938 -828.01987 -828.01987 -1.9371512e-07 -1.0886486e-08 -8.2989355e-08 -4.8726953e-07 -828.01987 0 Loop time of 1.34952 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.016420479 -828.019870144 -828.019870144 Force two-norm initial, final = 2.25307 1.16259e-09 Force max component initial, final = 1.97798 5.71793e-10 Final line search alpha, max atom move = 1 5.71793e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0558 | 1.0558 | 1.0558 | 0.0 | 78.24 Neigh | 0.12775 | 0.12775 | 0.12775 | 0.0 | 9.47 Comm | 0.049536 | 0.049536 | 0.049536 | 0.0 | 3.67 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.06 Other | | 0.1154 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965938 -827.9533 -827.9533 285.47268 -220.93777 292.9791 784.37671 -827.9533 0 966000 -827.95407 -827.95407 3.8784394 36.113684 14.928647 -39.407013 -827.95407 0 966100 -827.95409 -827.95409 0.19729723 0.18080517 -0.70504996 1.1161365 -827.95409 0 966200 -827.95409 -827.95409 0.016186375 0.12138548 0.11724968 -0.19007604 -827.95409 0 966300 -827.95409 -827.95409 -0.039156762 -0.088400719 -0.0193621 -0.0097074659 -827.95409 0 966345 -827.95409 -827.95409 0.023837381 -0.034853618 0.045513365 0.060852397 -827.95409 0 Loop time of 0.59522 on 1 procs for 407 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 = -827.953304429 -827.954091178 -827.954091178 Force two-norm initial, final = 1.05264 0.000101864 Force max component initial, final = 0.920563 7.14171e-05 Final line search alpha, max atom move = 1 7.14171e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45555 | 0.45555 | 0.45555 | 0.0 | 76.53 Neigh | 0.06715 | 0.06715 | 0.06715 | 0.0 | 11.28 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 3.72 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.06 Other | | 0.04994 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 966345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966345 -827.96204 -827.96204 -41.80998 -1.4650717 -34.996133 -88.968736 -827.96204 0 966400 -827.96205 -827.96205 0.50674165 -1.2795805 0.5940907 2.2057148 -827.96205 0 966500 -827.96205 -827.96205 -0.56645226 -1.2683833 1.4826971 -1.9136706 -827.96205 0 966600 -827.96205 -827.96205 -0.4490158 -0.6804372 0.55308065 -1.2196908 -827.96205 0 966700 -827.96205 -827.96205 0.13419928 0.20056806 0.0080993785 0.19393041 -827.96205 0 966757 -827.96205 -827.96205 -0.027665003 -0.030669727 -0.11507614 0.062750858 -827.96205 0 Loop time of 0.541679 on 1 procs for 412 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 = -827.962038917 -827.962047448 -827.962047448 Force two-norm initial, final = 0.11539 0.000159086 Force max component initial, final = 0.104422 0.000135062 Final line search alpha, max atom move = 1 0.000135062 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45583 | 0.45583 | 0.45583 | 0.0 | 84.15 Neigh | 0.01627 | 0.01627 | 0.01627 | 0.0 | 3.00 Comm | 0.018888 | 0.018888 | 0.018888 | 0.0 | 3.49 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.06 Other | | 0.05027 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 966757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966757 -828.04232 -828.04232 -366.07671 214.24493 -356.44006 -956.03499 -828.04232 0 966800 -828.04339 -828.04339 8.573109 5.5076432 11.433585 8.7780984 -828.04339 0 966900 -828.04345 -828.04345 -0.72358548 -1.4540078 -1.2529711 0.5362225 -828.04345 0 967000 -828.04345 -828.04345 -0.4224496 -0.57334488 0.37491589 -1.0689198 -828.04345 0 967100 -828.04345 -828.04345 -0.053318169 -0.1262088 -0.050515011 0.016769301 -828.04345 0 967200 -828.04345 -828.04345 0.045620987 -0.052147264 0.13344824 0.055561991 -828.04345 0 967300 -828.04345 -828.04345 0.0092741223 -0.024244884 0.048131347 0.0039359042 -828.04345 0 967400 -828.04345 -828.04345 0.026453085 0.030666165 -0.0085661885 0.05725928 -828.04345 0 967500 -828.04345 -828.04345 0.053927595 0.054877549 0.077521146 0.029384089 -828.04345 0 967600 -828.04345 -828.04345 7.2366018e-05 0.00015614206 4.4881202e-05 1.6074788e-05 -828.04345 0 967700 -828.04345 -828.04345 3.3812633e-07 3.1126898e-06 -3.3398014e-06 1.2414905e-06 -828.04345 0 967742 -828.04345 -828.04345 1.7464194e-07 5.9202353e-07 1.4454389e-06 -1.5135366e-06 -828.04345 0 Loop time of 1.34299 on 1 procs for 985 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 = -828.042317355 -828.043452364 -828.043452364 Force two-norm initial, final = 1.26476 2.576e-09 Force max component initial, final = 1.12208 1.77642e-09 Final line search alpha, max atom move = 1 1.77642e-09 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.087 | 1.087 | 1.087 | 0.0 | 80.94 Neigh | 0.088139 | 0.088139 | 0.088139 | 0.0 | 6.56 Comm | 0.048115 | 0.048115 | 0.048115 | 0.0 | 3.58 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.06 Other | | 0.1187 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 967742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967742 -828.1918 -828.1918 -651.82068 459.90674 -669.39719 -1745.9716 -828.1918 0 967800 -828.19554 -828.19554 -146.11796 102.15037 -406.18882 -134.31542 -828.19554 0 967900 -828.19573 -828.19573 0.26296448 4.2400247 5.7097434 -9.1608747 -828.19573 0 968000 -828.19573 -828.19573 -0.22433136 0.49325191 -0.95584813 -0.21039786 -828.19573 0 968100 -828.19573 -828.19573 -0.57438118 -0.53789804 -0.26190843 -0.92333708 -828.19573 0 968200 -828.19573 -828.19573 0.010437936 0.0096355623 0.01228804 0.009390205 -828.19573 0 968300 -828.19573 -828.19573 -0.0011485235 -0.00081432001 -0.0039353601 0.0013041095 -828.19573 0 968400 -828.19573 -828.19573 0.0017649979 0.0021969195 0.0010010953 0.0020969788 -828.19573 0 968492 -828.19573 -828.19573 -6.977926e-05 -8.8438147e-05 -5.1321944e-05 -6.957769e-05 -828.19573 0 Loop time of 1.08223 on 1 procs for 750 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 = -828.191801656 -828.195728547 -828.195728547 Force two-norm initial, final = 2.33635 1.56059e-07 Force max component initial, final = 2.04906 1.03773e-07 Final line search alpha, max atom move = 1 1.03773e-07 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83225 | 0.83225 | 0.83225 | 0.0 | 76.90 Neigh | 0.11811 | 0.11811 | 0.11811 | 0.0 | 10.91 Comm | 0.040333 | 0.040333 | 0.040333 | 0.0 | 3.73 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.09072 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968492 -828.40422 -828.40422 -892.9993 692.55944 -968.59922 -2402.9581 -828.40422 0 968500 -828.4095 -828.4095 94.101902 117.5578 114.26007 50.487839 -828.4095 0 968600 -828.41193 -828.41193 0.82442976 0.4935495 1.5713455 0.40839434 -828.41193 0 968700 -828.41197 -828.41197 -2.272784 3.8673078 -6.7086182 -3.9770415 -828.41197 0 968800 -828.41197 -828.41197 -4.9822774 -6.0007896 -1.152608 -7.7934346 -828.41197 0 968900 -828.41197 -828.41197 -0.018680528 -0.47022592 0.18886408 0.22532025 -828.41197 0 969000 -828.41197 -828.41197 6.4736141e-05 0.0015108589 0.00097345503 -0.0022901055 -828.41197 0 969100 -828.41197 -828.41197 2.2189188e-08 5.112312e-08 5.991722e-08 -4.4472777e-08 -828.41197 0 969200 -828.41197 -828.41197 1.1802859e-08 3.187803e-08 1.3905801e-09 2.1399675e-09 -828.41197 0 969242 -828.41197 -828.41197 2.0017524e-08 1.3383664e-08 2.8558801e-08 1.8110106e-08 -828.41197 0 Loop time of 1.1155 on 1 procs for 750 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 = -828.404221324 -828.411973476 -828.411973476 Force two-norm initial, final = 3.25487 4.33314e-11 Force max component initial, final = 2.81974 3.35076e-11 Final line search alpha, max atom move = 1 3.35076e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82886 | 0.82886 | 0.82886 | 0.0 | 74.30 Neigh | 0.15242 | 0.15242 | 0.15242 | 0.0 | 13.66 Comm | 0.042551 | 0.042551 | 0.042551 | 0.0 | 3.81 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.06 Other | | 0.09088 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 170 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969242 -828.66571 -828.66571 -1095.4363 897.41626 -1266.5799 -2917.1451 -828.66571 0 969300 -828.67699 -828.67699 61.649251 42.867099 97.384238 44.696417 -828.67699 0 969400 -828.67726 -828.67726 9.7171377 17.872874 4.44844 6.8300992 -828.67726 0 969500 -828.67735 -828.67735 0.93600772 0.60894259 0.88257021 1.3165104 -828.67735 0 969600 -828.67735 -828.67735 -0.39116452 0.79481468 0.23598417 -2.2042924 -828.67735 0 969700 -828.67735 -828.67735 0.0003600539 0.00049094624 0.00055868464 3.053081e-05 -828.67735 0 969800 -828.67735 -828.67735 -9.1126498e-10 4.4667883e-07 7.3498486e-07 -1.1843975e-06 -828.67735 0 969900 -828.67735 -828.67735 3.9931043e-08 2.1385755e-08 1.4755733e-07 -4.9149953e-08 -828.67735 0 969915 -828.67735 -828.67735 -1.1985829e-08 -7.9103455e-09 -6.1194569e-09 -2.1927685e-08 -828.67735 0 Loop time of 1.00821 on 1 procs for 673 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 = -828.66570882 -828.67734997 -828.67734997 Force two-norm initial, final = 4.00705 2.99135e-11 Force max component initial, final = 3.42251 2.57275e-11 Final line search alpha, max atom move = 1 2.57275e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74537 | 0.74537 | 0.74537 | 0.0 | 73.93 Neigh | 0.14204 | 0.14204 | 0.14204 | 0.0 | 14.09 Comm | 0.038305 | 0.038305 | 0.038305 | 0.0 | 3.80 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.06 Other | | 0.08177 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 158 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969915 -828.95265 -828.95265 -1225.3102 1122.3235 -1547.465 -3250.7892 -828.95265 0 970000 -828.96633 -828.96633 14.510802 -12.177821 44.184092 11.526136 -828.96633 0 970100 -828.96667 -828.96667 13.027182 15.82565 12.258757 10.997141 -828.96667 0 970200 -828.96668 -828.96668 0.75671157 -2.2751737 9.3350809 -4.7897725 -828.96668 0 970300 -828.96668 -828.96668 0.38264394 0.83396326 2.3490342 -2.0350656 -828.96668 0 970400 -828.96668 -828.96668 -0.66852166 -0.23488058 -0.64843646 -1.122248 -828.96668 0 970439 -828.96668 -828.96668 -0.019404536 -0.080855487 -0.17654571 0.19918758 -828.96668 0 Loop time of 0.87154 on 1 procs for 524 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 = -828.952651529 -828.966680825 -828.966680825 Force two-norm initial, final = 4.55836 0.000487522 Force max component initial, final = 3.81314 0.000233658 Final line search alpha, max atom move = 1 0.000233658 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58092 | 0.58092 | 0.58092 | 0.0 | 66.65 Neigh | 0.19065 | 0.19065 | 0.19065 | 0.0 | 21.87 Comm | 0.035347 | 0.035347 | 0.035347 | 0.0 | 4.06 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.05 Other | | 0.06407 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970439 -829.22521 -829.22521 -1102.6 1400.8001 -1784.8498 -2923.7504 -829.22521 0 970500 -829.23701 -829.23701 31.341197 53.025322 -18.37535 59.373619 -829.23701 0 970600 -829.2374 -829.2374 0.27865359 -15.96083 7.1683962 9.6283943 -829.2374 0 970700 -829.23741 -829.23741 -0.46207198 -0.40820852 0.080307659 -1.0583151 -829.23741 0 970800 -829.23741 -829.23741 -1.7627294 3.2882536 -3.9727291 -4.6037127 -829.23741 0 970900 -829.23741 -829.23741 -0.20498381 0.012243312 -0.55021831 -0.076976438 -829.23741 0 971000 -829.23741 -829.23741 -0.021297756 -0.020411708 -0.038993107 -0.0044884529 -829.23741 0 971100 -829.23741 -829.23741 0.004321538 -2.5551721e-05 0.010790515 0.0021996509 -829.23741 0 971200 -829.23741 -829.23741 -0.00053229348 -0.00069831707 7.6538479e-05 -0.00097510186 -829.23741 0 971281 -829.23741 -829.23741 -7.1034891e-08 -2.0257618e-07 1.0861318e-07 -1.1914167e-07 -829.23741 0 Loop time of 1.22579 on 1 procs for 842 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 = -829.225206597 -829.23740573 -829.23740573 Force two-norm initial, final = 4.46038 3.05763e-10 Force max component initial, final = 3.42872 2.37464e-10 Final line search alpha, max atom move = 1 2.37464e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93495 | 0.93495 | 0.93495 | 0.0 | 76.27 Neigh | 0.14187 | 0.14187 | 0.14187 | 0.0 | 11.57 Comm | 0.045639 | 0.045639 | 0.045639 | 0.0 | 3.72 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.06 Other | | 0.1025 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971281 -829.42024 -829.42024 -773.71306 1671.8918 -1937.5247 -2055.5063 -829.42024 0 971300 -829.42572 -829.42572 -26.901082 100.31907 -131.08916 -49.933159 -829.42572 0 971400 -829.42657 -829.42657 10.269333 -39.020946 82.632012 -12.803066 -829.42657 0 971500 -829.42659 -829.42659 1.3325046 0.98159912 1.6097644 1.4061502 -829.42659 0 971600 -829.42659 -829.42659 -0.49274854 0.43758067 -1.9932641 0.077437778 -829.42659 0 971700 -829.42659 -829.42659 -0.88944607 0.37665105 -3.3811324 0.33614316 -829.42659 0 971800 -829.42659 -829.42659 0.22314482 0.47161195 0.011760654 0.18606185 -829.42659 0 971900 -829.42659 -829.42659 0.043424789 0.066011529 -0.010746171 0.075009008 -829.42659 0 972000 -829.42659 -829.42659 -0.046354239 -0.049615652 -0.045200699 -0.044246367 -829.42659 0 972024 -829.42659 -829.42659 0.014508041 -0.062145568 0.038741233 0.066928456 -829.42659 0 Loop time of 1.11763 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.420236422 -829.426590747 -829.426590747 Force two-norm initial, final = 3.9169 0.00011681 Force max component initial, final = 2.41002 7.84753e-05 Final line search alpha, max atom move = 1 7.84753e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86332 | 0.86332 | 0.86332 | 0.0 | 77.25 Neigh | 0.12257 | 0.12257 | 0.12257 | 0.0 | 10.97 Comm | 0.040323 | 0.040323 | 0.040323 | 0.0 | 3.61 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.06 Other | | 0.09062 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 972024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972024 -829.45895 -829.45895 -132.97731 1921.0582 -1951.5977 -368.39242 -829.45895 0 972100 -829.45973 -829.45973 14.790937 -10.155858 32.447659 22.081009 -829.45973 0 972200 -829.45974 -829.45974 0.064462059 -2.3344463 1.6334399 0.89439259 -829.45974 0 972300 -829.45974 -829.45974 -0.46354287 -1.3558802 0.52506599 -0.5598144 -829.45974 0 972400 -829.45974 -829.45974 0.12109802 0.31021134 -0.14770309 0.2007858 -829.45974 0 972500 -829.45974 -829.45974 -0.051483362 -0.059182239 -0.26415668 0.16888883 -829.45974 0 972575 -829.45974 -829.45974 2.6349862e-05 8.2204834e-05 1.7162812e-05 -2.0318059e-05 -829.45974 0 Loop time of 0.770075 on 1 procs for 551 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 = -829.458947129 -829.459739859 -829.459739859 Force two-norm initial, final = 3.2419 5.23538e-07 Force max component initial, final = 2.28787 1.13953e-07 Final line search alpha, max atom move = 1 1.13953e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6095 | 0.6095 | 0.6095 | 0.0 | 79.15 Neigh | 0.064518 | 0.064518 | 0.064518 | 0.0 | 8.38 Comm | 0.028122 | 0.028122 | 0.028122 | 0.0 | 3.65 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.06 Other | | 0.06737 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 972575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972575 -829.27144 -829.27144 785.77303 2044.4706 -1793.7325 2106.581 -829.27144 0 972600 -829.27709 -829.27709 342.9223 251.60298 481.42746 295.73646 -829.27709 0 972700 -829.27767 -829.27767 3.4037978 5.0072273 4.9453058 0.25886031 -829.27767 0 972800 -829.27768 -829.27768 -1.2884489 -1.2456154 -2.1440638 -0.47566762 -829.27768 0 972900 -829.27768 -829.27768 -0.19836578 -0.93456617 0.28378524 0.055683602 -829.27768 0 973000 -829.27768 -829.27768 0.24088641 0.41926094 0.0548194 0.24857888 -829.27768 0 973100 -829.27768 -829.27768 -0.043451493 0.21998335 -0.1830043 -0.16733353 -829.27768 0 973200 -829.27768 -829.27768 -0.038506779 0.16172436 -0.05096925 -0.22627545 -829.27768 0 973300 -829.27768 -829.27768 -0.0034488478 -0.036292229 -0.0014215077 0.027367193 -829.27768 0 973400 -829.27768 -829.27768 0.00022768464 -0.0014342305 -0.0019105501 0.0040278345 -829.27768 0 973500 -829.27768 -829.27768 5.4224926e-06 -1.5328834e-06 2.2804157e-06 1.5519945e-05 -829.27768 0 973596 -829.27768 -829.27768 -1.4316432e-07 -1.7257342e-07 5.2938679e-07 -7.8630634e-07 -829.27768 0 Loop time of 1.44641 on 1 procs for 1021 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 = -829.271437483 -829.277680553 -829.277680553 Force two-norm initial, final = 4.10219 1.59367e-09 Force max component initial, final = 2.4695 9.21727e-10 Final line search alpha, max atom move = 1 9.21727e-10 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1239 | 1.1239 | 1.1239 | 0.0 | 77.71 Neigh | 0.14476 | 0.14476 | 0.14476 | 0.0 | 10.01 Comm | 0.053294 | 0.053294 | 0.053294 | 0.0 | 3.68 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.1233 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973596 -828.84061 -828.84061 1824.755 1978.9017 -1471.4923 4966.8556 -828.84061 0 973600 -828.84817 -828.84817 -4006.9106 -5772.17 -6786.8351 538.27332 -828.84817 0 973700 -828.87056 -828.87056 -11.206646 64.187582 -50.09685 -47.710669 -828.87056 0 973800 -828.87083 -828.87083 -7.2238524 -24.579905 11.996686 -9.0883386 -828.87083 0 973900 -828.87083 -828.87083 2.7431085 2.2986436 -3.9800118 9.9106938 -828.87083 0 974000 -828.87083 -828.87083 1.5408784 2.1841558 2.0612502 0.37722916 -828.87083 0 974100 -828.87083 -828.87083 -0.75578194 -0.78325056 -0.64324473 -0.84085052 -828.87083 0 974200 -828.87083 -828.87083 0.34821412 0.70746517 -0.20433722 0.54151441 -828.87083 0 974300 -828.87083 -828.87083 0.37659385 -1.4069316 3.621542 -1.0848288 -828.87083 0 974400 -828.87084 -828.87084 0.044756706 0.024494116 0.034069591 0.075706409 -828.87084 0 974500 -828.87084 -828.87084 0.0098675991 -0.0090899431 0.043137125 -0.0044443845 -828.87084 0 974600 -828.87084 -828.87084 0.00093136313 0.0040747065 0.0004117397 -0.0016923569 -828.87084 0 974700 -828.87084 -828.87084 1.0954724e-05 1.3464009e-05 2.3364488e-05 -3.9643235e-06 -828.87084 0 974800 -828.87084 -828.87084 -3.32517e-09 1.4290923e-08 1.2615536e-08 -3.6881969e-08 -828.87084 0 974817 -828.87084 -828.87084 -5.5711199e-09 -7.3892867e-09 -2.7541391e-09 -6.5699339e-09 -828.87084 0 Loop time of 1.7786 on 1 procs for 1221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.840608361 -828.870835012 -828.870835012 Force two-norm initial, final = 6.73627 1.4771e-11 Force max component initial, final = 5.82332 8.66519e-12 Final line search alpha, max atom move = 1 8.66519e-12 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3705 | 1.3705 | 1.3705 | 0.0 | 77.06 Neigh | 0.19368 | 0.19368 | 0.19368 | 0.0 | 10.89 Comm | 0.065318 | 0.065318 | 0.065318 | 0.0 | 3.67 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.05 Other | | 0.1478 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974817 -828.22327 -828.22327 2731.2171 1686.3316 -1074.1094 7581.4292 -828.22327 0 974900 -828.2867 -828.2867 34.193024 27.722727 71.076823 3.7795234 -828.2867 0 975000 -828.28803 -828.28803 12.569528 12.300928 24.254638 1.1530168 -828.28803 0 975100 -828.28804 -828.28804 1.1243536 1.1968723 0.92955494 1.2466334 -828.28804 0 975200 -828.28804 -828.28804 -0.10622118 -0.10094618 -0.17721663 -0.040500726 -828.28804 0 975300 -828.28804 -828.28804 0.03369041 0.037275719 0.032709251 0.031086262 -828.28804 0 975400 -828.28804 -828.28804 -0.014933458 -0.0094300006 -0.018224144 -0.01714623 -828.28804 0 975500 -828.28804 -828.28804 -0.0045914131 -0.0031520772 -0.0060576913 -0.0045644709 -828.28804 0 975578 -828.28804 -828.28804 -3.0013546e-07 -1.2337755e-06 2.6477346e-07 6.8595691e-08 -828.28804 0 Loop time of 1.11458 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 = -828.223267674 -828.288042247 -828.288042247 Force two-norm initial, final = 9.56842 6.82133e-09 Force max component initial, final = 8.89147 1.45606e-09 Final line search alpha, max atom move = 1 1.45606e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83917 | 0.83917 | 0.83917 | 0.0 | 75.29 Neigh | 0.13946 | 0.13946 | 0.13946 | 0.0 | 12.51 Comm | 0.042021 | 0.042021 | 0.042021 | 0.0 | 3.77 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.09312 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975578 -827.51634 -827.51634 3266.7406 1226.2664 -712.72318 9286.6785 -827.51634 0 975600 -827.59998 -827.59998 -644.61127 -845.97777 -487.27191 -600.58412 -827.59998 0 975700 -827.60785 -827.60785 -19.949405 -13.716068 -38.095002 -8.0371441 -827.60785 0 975800 -827.60856 -827.60856 2.1250872 -1.3799665 4.533234 3.221994 -827.60856 0 975900 -827.60858 -827.60858 -4.7952535 -3.2443008 -12.136287 0.99482688 -827.60858 0 976000 -827.60858 -827.60858 -0.7780912 -2.3710435 1.592267 -1.555497 -827.60858 0 976100 -827.60858 -827.60858 -0.21455545 -0.13368136 -0.28425678 -0.22572822 -827.60858 0 976200 -827.60858 -827.60858 0.028982319 0.043530335 0.015078963 0.02833766 -827.60858 0 976259 -827.60858 -827.60858 -0.0011515414 0.01166464 -0.026391346 0.011272082 -827.60858 0 Loop time of 1.06309 on 1 procs for 681 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 = -827.516341758 -827.608581522 -827.608581522 Force two-norm initial, final = 11.4774 3.65435e-05 Force max component initial, final = 10.8964 3.09849e-05 Final line search alpha, max atom move = 1 3.09849e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7496 | 0.7496 | 0.7496 | 0.0 | 70.51 Neigh | 0.18801 | 0.18801 | 0.18801 | 0.0 | 17.69 Comm | 0.041934 | 0.041934 | 0.041934 | 0.0 | 3.94 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.06 Other | | 0.0828 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 210 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976259 -826.80317 -826.80317 3437.621 766.67421 -429.7537 9975.9424 -826.80317 0 976300 -826.90073 -826.90073 -102.76607 -155.28201 -130.54158 -22.474632 -826.90073 0 976400 -826.90603 -826.90603 -53.638953 -54.988387 -63.709491 -42.218982 -826.90603 0 976500 -826.90608 -826.90608 -3.2718902 5.2139192 -21.338616 6.3090258 -826.90608 0 976600 -826.90609 -826.90609 -0.9339577 -0.83085176 -0.98839996 -0.98262137 -826.90609 0 976700 -826.90609 -826.90609 0.067044409 -0.13211231 0.30319513 0.030050405 -826.90609 0 976800 -826.90609 -826.90609 0.0012110703 0.060180434 -0.022255189 -0.034292034 -826.90609 0 976900 -826.90609 -826.90609 -0.012722639 -0.019716075 -0.016861897 -0.0015899445 -826.90609 0 977000 -826.90609 -826.90609 -0.017996399 -0.016993985 -0.016674042 -0.02032117 -826.90609 0 977100 -826.90609 -826.90609 -4.4462574e-05 4.3329658e-05 -8.6436335e-05 -9.0281046e-05 -826.90609 0 977200 -826.90609 -826.90609 2.5034443e-08 6.0537744e-08 -3.4201957e-08 4.8767542e-08 -826.90609 0 977236 -826.90609 -826.90609 -1.8575574e-08 -3.9435726e-08 -2.2462121e-09 -1.4044784e-08 -826.90609 0 Loop time of 1.41305 on 1 procs for 977 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 = -826.803174047 -826.906087657 -826.906087657 Force two-norm initial, final = 12.2361 7.82648e-11 Force max component initial, final = 11.7119 4.63328e-11 Final line search alpha, max atom move = 1 4.63328e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0732 | 1.0732 | 1.0732 | 0.0 | 75.95 Neigh | 0.16767 | 0.16767 | 0.16767 | 0.0 | 11.87 Comm | 0.052964 | 0.052964 | 0.052964 | 0.0 | 3.75 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.06 Other | | 0.1181 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 187 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977236 -826.13381 -826.13381 3293.3671 279.60776 -240.65708 9841.1506 -826.13381 0 977300 -826.22938 -826.22938 180.4251 -53.027311 242.04633 352.25628 -826.22938 0 977400 -826.23207 -826.23207 -6.0411787 -16.16531 -5.183086 3.2248603 -826.23207 0 977500 -826.23214 -826.23214 -37.294357 4.9760947 -54.997764 -61.861401 -826.23214 0 977600 -826.23215 -826.23215 0.089233278 0.21401887 0.072953647 -0.019272681 -826.23215 0 977700 -826.23215 -826.23215 -0.35513949 -0.52164551 -0.44673933 -0.097033642 -826.23215 0 977800 -826.23215 -826.23215 -0.0021117443 0.22379975 -0.12156626 -0.10856872 -826.23215 0 977900 -826.23215 -826.23215 0.019947092 0.012542189 0.19162662 -0.14432753 -826.23215 0 978000 -826.23215 -826.23215 0.039837551 0.052761894 0.020500152 0.046250607 -826.23215 0 978082 -826.23215 -826.23215 -0.007139221 -0.013910197 -0.001319192 -0.006188274 -826.23215 0 Loop time of 1.29528 on 1 procs for 846 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 = -826.133812595 -826.232148914 -826.232148914 Force two-norm initial, final = 12.031 1.88818e-05 Force max component initial, final = 11.561 1.63534e-05 Final line search alpha, max atom move = 1 1.63534e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92952 | 0.92952 | 0.92952 | 0.0 | 71.76 Neigh | 0.21178 | 0.21178 | 0.21178 | 0.0 | 16.35 Comm | 0.050529 | 0.050529 | 0.050529 | 0.0 | 3.90 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Other | | 0.1026 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 237 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978082 -825.52963 -825.52963 3057.3385 22.168198 -113.26532 9263.1128 -825.52963 0 978100 -825.60434 -825.60434 -229.2245 -529.83391 55.104382 -212.94398 -825.60434 0 978200 -825.61545 -825.61545 15.733863 6.6724313 25.216383 15.312774 -825.61545 0 978300 -825.61551 -825.61551 5.8022504 12.004562 -6.5019633 11.904153 -825.61551 0 978400 -825.61553 -825.61553 6.9616964 0.94585092 13.516138 6.4231 -825.61553 0 978500 -825.61553 -825.61553 -1.5444671 -1.0884369 -1.6710813 -1.8738831 -825.61553 0 978600 -825.61553 -825.61553 -0.045128465 -0.075615078 -0.058351489 -0.0014188296 -825.61553 0 978700 -825.61553 -825.61553 0.005029421 0.009114334 -0.036674272 0.042648201 -825.61553 0 978800 -825.61553 -825.61553 0.002121319 0.00040920122 -0.042507663 0.048462419 -825.61553 0 978876 -825.61553 -825.61553 0.00037176091 0.0014658448 0.00067219053 -0.0010227525 -825.61553 0 Loop time of 1.20044 on 1 procs for 794 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 = -825.529627306 -825.615529095 -825.615529095 Force two-norm initial, final = 11.3094 2.3273e-06 Force max component initial, final = 10.8888 1.72433e-06 Final line search alpha, max atom move = 1 1.72433e-06 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87194 | 0.87194 | 0.87194 | 0.0 | 72.64 Neigh | 0.18323 | 0.18323 | 0.18323 | 0.0 | 15.26 Comm | 0.046923 | 0.046923 | 0.046923 | 0.0 | 3.91 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.0975 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 203 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978876 -824.99957 -824.99957 2734.7167 -153.2236 -42.329859 8399.7035 -824.99957 0 978900 -825.06338 -825.06338 65.916929 578.95987 -796.70932 415.50024 -825.06338 0 979000 -825.06978 -825.06978 12.501327 30.266687 2.9052234 4.332071 -825.06978 0 979100 -825.06986 -825.06986 -1.4325596 -9.5449242 5.0450471 0.20219837 -825.06986 0 979200 -825.06987 -825.06987 -4.0726733 1.1100501 -1.8417547 -11.486315 -825.06987 0 979300 -825.06987 -825.06987 -0.082710918 -0.39441785 0.45524346 -0.30895837 -825.06987 0 979400 -825.06987 -825.06987 -0.50892406 0.16910501 -1.3837269 -0.31215032 -825.06987 0 979500 -825.06987 -825.06987 -0.054164 -0.13500705 -0.082167993 0.054683046 -825.06987 0 979600 -825.06987 -825.06987 -0.00094991275 0.00068345439 -0.0038110962 0.0002779036 -825.06987 0 979700 -825.06987 -825.06987 -3.616843e-05 -4.598338e-05 -4.7387527e-05 -1.5134384e-05 -825.06987 0 979800 -825.06987 -825.06987 2.772597e-08 5.4438977e-08 -1.1151328e-08 3.9890261e-08 -825.06987 0 979863 -825.06987 -825.06987 -2.058424e-08 -1.1937907e-07 -9.5194981e-09 6.7145846e-08 -825.06987 0 Loop time of 1.4055 on 1 procs for 987 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 = -824.999570428 -825.069870964 -825.069870964 Force two-norm initial, final = 10.2487 1.75053e-10 Force max component initial, final = 9.87989 1.40508e-10 Final line search alpha, max atom move = 1 1.40508e-10 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0917 | 1.0917 | 1.0917 | 0.0 | 77.68 Neigh | 0.13915 | 0.13915 | 0.13915 | 0.0 | 9.90 Comm | 0.052463 | 0.052463 | 0.052463 | 0.0 | 3.73 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.06 Other | | 0.1211 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59548 ave 59548 max 59548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59548 Ave neighs/atom = 513.345 Neighbor list builds = 154 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 : 979863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979863 -825.04923 -825.04923 92.393004 21.972778 -34.135523 289.34176 -825.04923 0 979900 -825.04932 -825.04932 -4.8696412 -8.7884551 -1.9039969 -3.9164715 -825.04932 0 980000 -825.04933 -825.04933 0.67922688 0.20196688 0.039336424 1.7963773 -825.04933 0 980100 -825.04933 -825.04933 -0.46354618 -0.68990532 -1.4087937 0.70806052 -825.04933 0 980200 -825.04933 -825.04933 -0.046878506 -0.079403446 -0.092576418 0.031344345 -825.04933 0 980300 -825.04933 -825.04933 0.0027295493 0.0031885201 0.0017311063 0.0032690214 -825.04933 0 980400 -825.04933 -825.04933 1.4425302e-05 7.9859343e-06 -1.8416179e-05 5.3706152e-05 -825.04933 0 980500 -825.04933 -825.04933 3.3202473e-08 1.5088112e-08 5.2682927e-08 3.1836382e-08 -825.04933 0 980561 -825.04933 -825.04933 -3.4765067e-09 -5.5099802e-08 3.5821458e-08 8.8488242e-09 -825.04933 0 Loop time of 0.929672 on 1 procs for 698 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 = -825.049232272 -825.049327683 -825.049327683 Force two-norm initial, final = 0.356086 8.78757e-11 Force max component initial, final = 0.340525 6.48481e-11 Final line search alpha, max atom move = 1 6.48481e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7717 | 0.7717 | 0.7717 | 0.0 | 83.01 Neigh | 0.039732 | 0.039732 | 0.039732 | 0.0 | 4.27 Comm | 0.032818 | 0.032818 | 0.032818 | 0.0 | 3.53 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.06 Other | | 0.08471 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 980561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980561 -824.52472 -824.52472 2370.8691 -260.94697 -14.237793 7387.7921 -824.52472 0 980600 -824.57571 -824.57571 51.855876 -13.250424 803.21756 -634.39951 -824.57571 0 980700 -824.57886 -824.57886 32.751879 -22.13652 78.883082 41.509073 -824.57886 0 980800 -824.57899 -824.57899 -1.1750439 -0.43260893 -3.5723422 0.47981954 -824.57899 0 980900 -824.579 -824.579 2.2903273 -1.2282444 3.3836273 4.7155988 -824.579 0 981000 -824.579 -824.579 -0.31225996 -0.12273801 0.072396484 -0.88643836 -824.579 0 981100 -824.579 -824.579 -1.1729226 -0.40046643 -1.229443 -1.8888584 -824.579 0 981200 -824.579 -824.579 -0.031894374 0.0019831826 -0.082399959 -0.015266345 -824.579 0 981300 -824.579 -824.579 0.00074685874 0.00020079002 0.0025845236 -0.00054473742 -824.579 0 981400 -824.579 -824.579 5.4084096e-07 1.9856799e-06 3.0232615e-06 -3.3864185e-06 -824.579 0 981500 -824.579 -824.579 -6.3673165e-08 -1.2499226e-07 -4.570103e-08 -2.0326202e-08 -824.579 0 981505 -824.579 -824.579 2.2436003e-08 -8.5986639e-10 3.4411812e-08 3.3756064e-08 -824.579 0 Loop time of 1.43033 on 1 procs for 944 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 = -824.524721753 -824.579004405 -824.579004405 Force two-norm initial, final = 9.01229 5.86505e-11 Force max component initial, final = 8.69485 4.05186e-11 Final line search alpha, max atom move = 1 4.05186e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0542 | 1.0542 | 1.0542 | 0.0 | 73.71 Neigh | 0.20605 | 0.20605 | 0.20605 | 0.0 | 14.41 Comm | 0.054332 | 0.054332 | 0.054332 | 0.0 | 3.80 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.1147 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 228 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981505 -824.14268 -824.14268 1988.8378 -336.81616 22.684812 6280.6449 -824.14268 0 981600 -824.18208 -824.18208 36.92892 66.834341 8.3494065 35.603014 -824.18208 0 981700 -824.18239 -824.18239 9.2310682 -1.1152143 19.474376 9.3340426 -824.18239 0 981800 -824.1824 -824.1824 -25.234541 -58.508273 -12.626764 -4.5685852 -824.1824 0 981900 -824.18241 -824.18241 -0.44087871 -0.47002766 -0.89647457 0.043866108 -824.18241 0 982000 -824.18241 -824.18241 4.5803213e-05 -0.061891042 0.077681636 -0.015653184 -824.18241 0 982100 -824.18241 -824.18241 -0.003091702 -0.001493673 -0.0043700754 -0.0034113576 -824.18241 0 982161 -824.18241 -824.18241 4.3314216e-05 0.00062803171 0.00018001626 -0.00067810532 -824.18241 0 Loop time of 0.995255 on 1 procs for 656 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 = -824.142683812 -824.182405734 -824.182405734 Force two-norm initial, final = 7.66636 1.27791e-06 Force max component initial, final = 7.39564 7.9849e-07 Final line search alpha, max atom move = 1 7.9849e-07 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72291 | 0.72291 | 0.72291 | 0.0 | 72.64 Neigh | 0.15355 | 0.15355 | 0.15355 | 0.0 | 15.43 Comm | 0.038573 | 0.038573 | 0.038573 | 0.0 | 3.88 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.06 Other | | 0.07952 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 171 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982161 -823.82834 -823.82834 1627.5835 -338.8363 17.032981 5204.5539 -823.82834 0 982200 -823.85448 -823.85448 177.64919 -32.437963 -245.89038 811.27591 -823.85448 0 982300 -823.85589 -823.85589 -9.4632246 -13.433134 -27.251306 12.294766 -823.85589 0 982400 -823.85591 -823.85591 -12.409407 -3.5827295 -25.258219 -8.387273 -823.85591 0 982500 -823.85591 -823.85591 1.1311642 -0.68268654 -0.11631116 4.1924904 -823.85591 0 982600 -823.85591 -823.85591 0.21481648 -0.091721682 0.33861786 0.39755326 -823.85591 0 982700 -823.85591 -823.85591 -0.057352844 -0.033910005 -0.1320719 -0.0060766318 -823.85591 0 982800 -823.85591 -823.85591 -0.013025633 -0.0047781293 -0.022549367 -0.011749401 -823.85591 0 982900 -823.85591 -823.85591 -0.017423872 -0.019859404 -0.013776898 -0.018635314 -823.85591 0 983000 -823.85591 -823.85591 -2.0684246e-06 -4.5288636e-06 -4.8615893e-06 3.1851792e-06 -823.85591 0 983100 -823.85591 -823.85591 5.9611959e-08 -4.7409069e-08 -5.7516901e-08 2.8376185e-07 -823.85591 0 983200 -823.85591 -823.85591 -5.2301424e-08 -1.8869673e-08 -6.7418496e-08 -7.0616104e-08 -823.85591 0 983221 -823.85591 -823.85591 -6.9598718e-08 -1.8257908e-07 -3.2847843e-08 6.6307635e-09 -823.85591 0 Loop time of 1.5305 on 1 procs for 1060 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 = -823.828343876 -823.855914882 -823.855914882 Force two-norm initial, final = 6.35506 2.21775e-10 Force max component initial, final = 6.13127 2.15179e-10 Final line search alpha, max atom move = 1 2.15179e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1713 | 1.1713 | 1.1713 | 0.0 | 76.53 Neigh | 0.17148 | 0.17148 | 0.17148 | 0.0 | 11.20 Comm | 0.057252 | 0.057252 | 0.057252 | 0.0 | 3.74 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.06 Other | | 0.1294 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 191 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983221 -823.5783 -823.5783 1261.5323 -360.00109 3.0107819 4141.5872 -823.5783 0 983300 -823.5955 -823.5955 21.94677 -61.42682 68.188954 59.078178 -823.5955 0 983400 -823.596 -823.596 -22.984798 -22.83789 -59.868376 13.751871 -823.596 0 983500 -823.59605 -823.59605 -2.4194446 2.3657027 0.7437618 -10.367798 -823.59605 0 983600 -823.59605 -823.59605 -0.67650887 -0.48307197 1.6000048 -3.1464594 -823.59605 0 983700 -823.59605 -823.59605 0.098090405 -1.3044176 0.65481835 0.94387042 -823.59605 0 983800 -823.59605 -823.59605 0.18482674 -0.0078258169 0.77894878 -0.21664273 -823.59605 0 983900 -823.59605 -823.59605 -0.12625459 -0.10273969 -0.31551377 0.039489678 -823.59605 0 984000 -823.59605 -823.59605 -0.006812056 0.0083725724 -0.0099937142 -0.018815026 -823.59605 0 984100 -823.59605 -823.59605 -8.2838085e-06 -2.0560435e-05 -3.2799064e-06 -1.0110843e-06 -823.59605 0 984193 -823.59605 -823.59605 -8.2527033e-07 -1.4478449e-06 -3.9188252e-07 -6.3608354e-07 -823.59605 0 Loop time of 1.4479 on 1 procs for 972 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 = -823.578304916 -823.596052851 -823.596052851 Force two-norm initial, final = 5.06471 2.15352e-09 Force max component initial, final = 4.8809 1.70687e-09 Final line search alpha, max atom move = 1 1.70687e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0717 | 1.0717 | 1.0717 | 0.0 | 74.02 Neigh | 0.20224 | 0.20224 | 0.20224 | 0.0 | 13.97 Comm | 0.055261 | 0.055261 | 0.055261 | 0.0 | 3.82 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1176 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984193 -823.38856 -823.38856 972.34674 -250.56991 14.423406 3153.1867 -823.38856 0 984200 -823.39521 -823.39521 207.31395 187.39393 219.35934 215.18857 -823.39521 0 984300 -823.39883 -823.39883 44.866137 78.854048 -10.134704 65.879068 -823.39883 0 984400 -823.39895 -823.39895 1.1948 -4.8972711 3.8460055 4.6356658 -823.39895 0 984500 -823.39895 -823.39895 -5.4964176 -16.339983 5.6795641 -5.8288343 -823.39895 0 984600 -823.39895 -823.39895 -0.27314644 -0.50002641 -0.82241486 0.50300193 -823.39895 0 984700 -823.39895 -823.39895 0.20133582 0.21802916 0.28079659 0.10518171 -823.39895 0 984800 -823.39895 -823.39895 0.2747578 0.43477489 0.53924567 -0.14974715 -823.39895 0 984900 -823.39895 -823.39895 -0.029763864 -0.18992545 -0.21207917 0.31271303 -823.39895 0 985000 -823.39895 -823.39895 0.00029044513 0.0013395675 0.0033162649 -0.003784497 -823.39895 0 985100 -823.39895 -823.39895 -0.00018840002 -0.00016279618 0.00019541242 -0.0005978163 -823.39895 0 985200 -823.39895 -823.39895 -1.4859703e-05 -4.5922001e-06 -3.5337165e-05 -4.649744e-06 -823.39895 0 985230 -823.39895 -823.39895 1.878829e-06 2.1202086e-06 3.7059529e-07 3.1456832e-06 -823.39895 0 Loop time of 1.47148 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.388557198 -823.398953743 -823.398953743 Force two-norm initial, final = 3.85245 4.80812e-09 Force max component initial, final = 3.7172 3.70837e-09 Final line search alpha, max atom move = 1 3.70837e-09 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1437 | 1.1437 | 1.1437 | 0.0 | 77.72 Neigh | 0.14728 | 0.14728 | 0.14728 | 0.0 | 10.01 Comm | 0.05448 | 0.05448 | 0.05448 | 0.0 | 3.70 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.06 Other | | 0.125 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59366 ave 59366 max 59366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59366 Ave neighs/atom = 511.776 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985230 -823.25658 -823.25658 654.49202 -200.58301 18.030617 2146.0284 -823.25658 0 985300 -823.2615 -823.2615 -32.025722 -59.162862 -31.431854 -5.4824485 -823.2615 0 985400 -823.2616 -823.2616 -3.1638429 11.479292 -7.314342 -13.656479 -823.2616 0 985500 -823.26161 -823.26161 0.7019475 0.2731918 1.1893452 0.64330553 -823.26161 0 985600 -823.26161 -823.26161 -0.2908975 0.85546321 -1.8728232 0.1446675 -823.26161 0 985700 -823.26161 -823.26161 -0.060236576 0.0051833444 -0.55848047 0.3725874 -823.26161 0 985800 -823.26161 -823.26161 -0.016514197 -0.078241502 -0.052893545 0.081592456 -823.26161 0 985837 -823.26161 -823.26161 0.10410088 0.16899865 0.013126938 0.13017705 -823.26161 0 Loop time of 0.919577 on 1 procs for 607 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 = -823.256581143 -823.261606106 -823.261606106 Force two-norm initial, final = 2.62742 0.000259417 Force max component initial, final = 2.5305 0.000199312 Final line search alpha, max atom move = 1 0.000199312 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6715 | 0.6715 | 0.6715 | 0.0 | 73.02 Neigh | 0.13851 | 0.13851 | 0.13851 | 0.0 | 15.06 Comm | 0.035282 | 0.035282 | 0.035282 | 0.0 | 3.84 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.06 Other | | 0.07361 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59398 ave 59398 max 59398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59398 Ave neighs/atom = 512.052 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985837 -823.18084 -823.18084 367.35687 -133.21142 5.1179152 1230.1641 -823.18084 0 985900 -823.18247 -823.18247 4.8289719 -33.163472 0.58531925 47.065068 -823.18247 0 986000 -823.18252 -823.18252 5.2531583 3.4077029 7.1093005 5.2424715 -823.18252 0 986100 -823.18252 -823.18252 0.024134911 0.092120228 -0.18130077 0.16158528 -823.18252 0 986174 -823.18252 -823.18252 -0.10609281 -0.041706913 -0.13747834 -0.13909318 -823.18252 0 Loop time of 0.503455 on 1 procs for 337 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 = -823.180841173 -823.182519029 -823.182519029 Force two-norm initial, final = 1.5082 0.000236712 Force max component initial, final = 1.4508 0.00016404 Final line search alpha, max atom move = 1 0.00016404 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37293 | 0.37293 | 0.37293 | 0.0 | 74.07 Neigh | 0.069185 | 0.069185 | 0.069185 | 0.0 | 13.74 Comm | 0.019325 | 0.019325 | 0.019325 | 0.0 | 3.84 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.06 Other | | 0.04168 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59366 ave 59366 max 59366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59366 Ave neighs/atom = 511.776 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 : 986174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986174 -823.15945 -823.15945 132.45649 17.323181 5.2531457 374.79315 -823.15945 0 986200 -823.15958 -823.15958 -19.007202 -31.795702 18.417207 -43.643113 -823.15958 0 986300 -823.1596 -823.1596 -2.1639798 0.3812083 -6.0471742 -0.82597362 -823.1596 0 986400 -823.1596 -823.1596 -0.21985072 -0.23568596 -0.11130128 -0.31256491 -823.1596 0 986500 -823.1596 -823.1596 0.024690755 0.029240634 0.015061654 0.029769978 -823.1596 0 986573 -823.1596 -823.1596 0.00044354337 -0.0032540491 0.0029743248 0.0016103545 -823.1596 0 Loop time of 0.574043 on 1 procs for 399 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 = -823.159450666 -823.159599216 -823.159599216 Force two-norm initial, final = 0.456076 6.16168e-06 Force max component initial, final = 0.442056 3.83816e-06 Final line search alpha, max atom move = 1 3.83816e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44392 | 0.44392 | 0.44392 | 0.0 | 77.33 Neigh | 0.05989 | 0.05989 | 0.05989 | 0.0 | 10.43 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 3.71 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.06 Other | | 0.04848 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59339 ave 59339 max 59339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59339 Ave neighs/atom = 511.543 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 : 986573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986573 -823.19233 -823.19233 -190.88054 20.489355 -56.212482 -536.91848 -823.19233 0 986600 -823.19261 -823.19261 22.94328 47.873669 -0.57106273 21.527234 -823.19261 0 986700 -823.19263 -823.19263 3.7236602 -0.74632391 7.7818191 4.1354854 -823.19263 0 986800 -823.19264 -823.19264 -0.94593804 -0.56600458 -0.47317634 -1.7986332 -823.19264 0 986900 -823.19264 -823.19264 0.14966297 0.78841945 0.30051034 -0.63994089 -823.19264 0 987000 -823.19264 -823.19264 -0.149663 -0.2205262 0.16770955 -0.39617234 -823.19264 0 987100 -823.19264 -823.19264 -0.0038218469 0.010493963 -0.0087088894 -0.013250614 -823.19264 0 987200 -823.19264 -823.19264 0.00011240483 0.00010056123 0.00011517905 0.00012147422 -823.19264 0 987300 -823.19264 -823.19264 -7.646247e-07 -8.1069771e-06 -9.9043995e-07 6.8035429e-06 -823.19264 0 987352 -823.19264 -823.19264 9.1702537e-09 1.2721025e-08 -1.5138249e-09 1.6303561e-08 -823.19264 0 Loop time of 1.07121 on 1 procs for 779 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 = -823.192325103 -823.192635233 -823.192635233 Force two-norm initial, final = 0.656392 1.20855e-10 Force max component initial, final = 0.633298 2.89603e-11 Final line search alpha, max atom move = 1 2.89603e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86791 | 0.86791 | 0.86791 | 0.0 | 81.02 Neigh | 0.06996 | 0.06996 | 0.06996 | 0.0 | 6.53 Comm | 0.038093 | 0.038093 | 0.038093 | 0.0 | 3.56 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.06 Other | | 0.09446 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 Neighbor list builds = 77 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 : 987352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987352 -823.27989 -823.27989 -412.23193 132.30033 -23.208645 -1345.7875 -823.27989 0 987400 -823.28188 -823.28188 -7.838457 -13.169292 -9.640724 -0.70535529 -823.28188 0 987500 -823.28199 -823.28199 22.808969 10.321572 5.3923465 52.712989 -823.28199 0 987600 -823.28199 -823.28199 0.5767199 0.032393757 -2.9262341 4.6240001 -823.28199 0 987700 -823.28199 -823.28199 -0.0043139095 -0.55728922 0.26140561 0.28294188 -823.28199 0 987800 -823.28199 -823.28199 -0.0030018412 -0.0072657001 -0.01270514 0.010965316 -823.28199 0 987900 -823.28199 -823.28199 1.0729204e-05 1.3166492e-05 6.5021925e-05 -4.6000806e-05 -823.28199 0 988000 -823.28199 -823.28199 -8.1761951e-08 3.4804825e-07 -4.0826849e-06 3.4893508e-06 -823.28199 0 988048 -823.28199 -823.28199 -9.5923181e-08 -4.6229704e-07 5.2509862e-08 1.2201764e-07 -823.28199 0 Loop time of 1.00752 on 1 procs for 696 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 = -823.279886289 -823.281991055 -823.281991055 Force two-norm initial, final = 1.64795 6.21031e-10 Force max component initial, final = 1.58729 5.4519e-10 Final line search alpha, max atom move = 1 5.4519e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77339 | 0.77339 | 0.77339 | 0.0 | 76.76 Neigh | 0.11226 | 0.11226 | 0.11226 | 0.0 | 11.14 Comm | 0.037223 | 0.037223 | 0.037223 | 0.0 | 3.69 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.08392 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59379 ave 59379 max 59379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59379 Ave neighs/atom = 511.888 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988048 -823.42438 -823.42438 -677.90717 166.24026 -21.987012 -2177.9748 -823.42438 0 988100 -823.42974 -823.42974 24.695089 45.346077 -38.361946 67.101136 -823.42974 0 988200 -823.42997 -823.42997 -11.757491 -12.077146 -6.4716654 -16.723663 -823.42997 0 988300 -823.42997 -823.42997 -0.31062798 -0.89323668 -0.043090965 0.0044437044 -823.42997 0 988400 -823.42997 -823.42997 -0.24357561 0.79071021 -2.8325931 1.3111561 -823.42997 0 988500 -823.42997 -823.42997 -0.14292318 -0.42281725 -0.40165581 0.39570353 -823.42997 0 988600 -823.42997 -823.42997 -0.088305301 -0.08720313 -0.15631511 -0.021397662 -823.42997 0 988700 -823.42997 -823.42997 -0.0095848391 -0.0056110442 -0.018501369 -0.0046421043 -823.42997 0 988800 -823.42997 -823.42997 2.6322304e-05 3.0497505e-05 2.2732253e-05 2.5737154e-05 -823.42997 0 988872 -823.42997 -823.42997 7.9228474e-08 1.1946739e-07 -7.9711649e-09 1.261892e-07 -823.42997 0 Loop time of 1.20105 on 1 procs for 824 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 = -823.424375572 -823.429972376 -823.429972376 Force two-norm initial, final = 2.66171 2.48168e-10 Force max component initial, final = 2.56852 1.48816e-10 Final line search alpha, max atom move = 1 1.48816e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9157 | 0.9157 | 0.9157 | 0.0 | 76.24 Neigh | 0.13977 | 0.13977 | 0.13977 | 0.0 | 11.64 Comm | 0.044908 | 0.044908 | 0.044908 | 0.0 | 3.74 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.06 Other | | 0.0998 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59375 ave 59375 max 59375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59375 Ave neighs/atom = 511.853 Neighbor list builds = 154 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988872 -823.62733 -823.62733 -930.81081 236.09572 -5.7313948 -3022.7967 -823.62733 0 988900 -823.63696 -823.63696 -63.890562 -60.748201 -84.28245 -46.641034 -823.63696 0 989000 -823.63814 -823.63814 35.46315 71.412136 27.370423 7.60689 -823.63814 0 989100 -823.63817 -823.63817 9.2262582 10.020788 1.3335822 16.324404 -823.63817 0 989200 -823.63818 -823.63818 -0.80624472 -0.8881136 -1.1743403 -0.35628025 -823.63818 0 989300 -823.63818 -823.63818 -0.19244653 -0.3775516 -0.21114314 0.011355147 -823.63818 0 989400 -823.63818 -823.63818 -0.058755317 -0.08973219 -0.19790397 0.11137021 -823.63818 0 989500 -823.63818 -823.63818 -0.18328044 -0.036287673 -0.41287307 -0.10068057 -823.63818 0 989600 -823.63818 -823.63818 0.014640841 0.10579197 0.11091957 -0.17278902 -823.63818 0 989613 -823.63818 -823.63818 0.04640147 0.092600202 0.06111904 -0.014514831 -823.63818 0 Loop time of 1.12595 on 1 procs for 741 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 = -823.627331657 -823.638177276 -823.638177276 Force two-norm initial, final = 3.69244 0.000133663 Force max component initial, final = 3.56419 0.000109155 Final line search alpha, max atom move = 1 0.000109155 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82438 | 0.82438 | 0.82438 | 0.0 | 73.22 Neigh | 0.16787 | 0.16787 | 0.16787 | 0.0 | 14.91 Comm | 0.042973 | 0.042973 | 0.042973 | 0.0 | 3.82 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.05 Other | | 0.08997 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59351 ave 59351 max 59351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59351 Ave neighs/atom = 511.647 Neighbor list builds = 186 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989613 -823.89172 -823.89172 -1191.0263 271.64217 -7.2686599 -3837.4524 -823.89172 0 989700 -823.90947 -823.90947 -40.419551 46.893105 -16.421934 -151.72982 -823.90947 0 989800 -823.90957 -823.90957 -5.1774389 -13.270942 -3.5693004 1.3079259 -823.90957 0 989900 -823.90958 -823.90958 0.63972714 -0.28265245 9.0291178 -6.8272839 -823.90958 0 990000 -823.90958 -823.90958 0.045225223 1.9762662 -0.43040402 -1.4101866 -823.90958 0 990100 -823.90958 -823.90958 -0.044525154 -0.048092239 -0.0097609398 -0.075722283 -823.90958 0 990160 -823.90958 -823.90958 -0.019638486 -0.021096761 -0.025090797 -0.012727902 -823.90958 0 Loop time of 0.854761 on 1 procs for 547 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 = -823.891718927 -823.909576842 -823.909576842 Force two-norm initial, final = 4.68584 6.40907e-05 Force max component initial, final = 4.5236 2.95685e-05 Final line search alpha, max atom move = 1 2.95685e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60847 | 0.60847 | 0.60847 | 0.0 | 71.19 Neigh | 0.14596 | 0.14596 | 0.14596 | 0.0 | 17.08 Comm | 0.033223 | 0.033223 | 0.033223 | 0.0 | 3.89 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.06 Other | | 0.06652 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990160 -824.22138 -824.22138 -1437.374 311.57227 3.582297 -4627.2767 -824.22138 0 990200 -824.24567 -824.24567 -156.64263 -86.982887 -220.96346 -161.98154 -824.24567 0 990300 -824.24794 -824.24794 18.269614 13.771854 -11.428329 52.465316 -824.24794 0 990400 -824.24802 -824.24802 -21.351317 -23.285931 -27.040374 -13.727644 -824.24802 0 990500 -824.24802 -824.24802 1.208196 0.33288062 1.9249207 1.3667867 -824.24802 0 990571 -824.24802 -824.24802 -0.0095414601 -0.0045023836 -0.0082883516 -0.015833645 -824.24802 0 Loop time of 0.68098 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 = -824.221375873 -824.248022891 -824.248022891 Force two-norm initial, final = 5.65094 4.61538e-05 Force max component initial, final = 5.45289 1.86587e-05 Final line search alpha, max atom move = 1 1.86587e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45624 | 0.45624 | 0.45624 | 0.0 | 67.00 Neigh | 0.14654 | 0.14654 | 0.14654 | 0.0 | 21.52 Comm | 0.02733 | 0.02733 | 0.02733 | 0.0 | 4.01 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.05 Other | | 0.05042 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59375 ave 59375 max 59375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59375 Ave neighs/atom = 511.853 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 990571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990571 -824.62019 -824.62019 -1714.1241 278.52665 1.2177862 -5422.1168 -824.62019 0 990600 -824.65408 -824.65408 47.70642 178.08478 -80.635249 45.669727 -824.65408 0 990700 -824.65738 -824.65738 -65.787739 -15.116296 -87.565681 -94.681241 -824.65738 0 990800 -824.65755 -824.65755 7.7250715 -4.5416813 4.2858421 23.431054 -824.65755 0 990900 -824.65756 -824.65756 -1.1213364 0.2617575 -3.0353398 -0.59042682 -824.65756 0 991000 -824.65756 -824.65756 -1.5934148 -0.53143593 -2.2254045 -2.023404 -824.65756 0 991100 -824.65756 -824.65756 0.0027382248 3.9709772e-05 0.0042828848 0.0038920799 -824.65756 0 991200 -824.65756 -824.65756 0.0040231914 -0.0033151465 0.011759992 0.0036247284 -824.65756 0 991300 -824.65756 -824.65756 -1.0710801e-07 -0.00011656976 0.000119793 -3.544568e-06 -824.65756 0 991400 -824.65756 -824.65756 -2.120477e-07 -2.7084717e-07 -9.1357677e-08 -2.7393826e-07 -824.65756 0 991476 -824.65756 -824.65756 1.3879883e-08 1.0601598e-08 -2.1708425e-09 3.3208895e-08 -824.65756 0 Loop time of 1.33066 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 = -824.620193749 -824.657561749 -824.657561749 Force two-norm initial, final = 6.6167 4.75232e-11 Force max component initial, final = 6.38704 3.91189e-11 Final line search alpha, max atom move = 1 3.91189e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0064 | 1.0064 | 1.0064 | 0.0 | 75.63 Neigh | 0.1623 | 0.1623 | 0.1623 | 0.0 | 12.20 Comm | 0.049934 | 0.049934 | 0.049934 | 0.0 | 3.75 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.06 Other | | 0.1111 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59407 ave 59407 max 59407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59407 Ave neighs/atom = 512.129 Neighbor list builds = 178 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 : 991476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991476 -825.0913 -825.0913 -1988.625 207.36074 9.4255083 -6182.6611 -825.0913 0 991500 -825.1353 -825.1353 -33.826201 230.384 -655.29361 323.431 -825.1353 0 991600 -825.14092 -825.14092 -56.542772 -122.32972 -205.78767 158.48907 -825.14092 0 991700 -825.14097 -825.14097 -8.7262775 -15.970732 -3.3134678 -6.8946327 -825.14097 0 991800 -825.14098 -825.14098 -1.8995256 -0.25631404 -3.6203058 -1.821957 -825.14098 0 991900 -825.14098 -825.14098 -0.071884565 -0.1758022 -0.0022849794 -0.037566517 -825.14098 0 992000 -825.14098 -825.14098 -0.080569024 0.0082687272 -0.1794291 -0.070546701 -825.14098 0 992100 -825.14098 -825.14098 -0.010750944 -0.015915283 -0.0047842348 -0.011553314 -825.14098 0 992200 -825.14098 -825.14098 -0.00064727863 0.00075056235 0.032711869 -0.035404268 -825.14098 0 992300 -825.14098 -825.14098 -6.4541649e-05 -0.00010670552 -1.9357269e-05 -6.7562161e-05 -825.14098 0 992400 -825.14098 -825.14098 7.4219773e-09 -3.2630396e-08 4.0252832e-08 1.4643496e-08 -825.14098 0 992433 -825.14098 -825.14098 -4.8269375e-08 -6.351911e-08 -5.0007391e-08 -3.1281624e-08 -825.14098 0 Loop time of 1.37794 on 1 procs for 957 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 = -825.091303464 -825.140981153 -825.140981153 Force two-norm initial, final = 7.54125 1.15005e-10 Force max component initial, final = 7.27959 7.47443e-11 Final line search alpha, max atom move = 1 7.47443e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.069 | 1.069 | 1.069 | 0.0 | 77.58 Neigh | 0.14006 | 0.14006 | 0.14006 | 0.0 | 10.16 Comm | 0.050755 | 0.050755 | 0.050755 | 0.0 | 3.68 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.06 Other | | 0.1171 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992433 -825.63619 -825.63619 -2264.2665 92.849087 44.202338 -6929.8511 -825.63619 0 992500 -825.6975 -825.6975 59.227332 15.430045 83.703474 78.548476 -825.6975 0 992600 -825.69936 -825.69936 -1.5198387 -1.9654385 -4.3666131 1.7725356 -825.69936 0 992700 -825.69937 -825.69937 -1.6273044 -1.3066448 -1.5721179 -2.0031504 -825.69937 0 992800 -825.69938 -825.69938 3.2993515 5.3058162 -5.0416565 9.633895 -825.69938 0 992900 -825.69938 -825.69938 0.80196152 0.0092307224 0.41539821 1.9812556 -825.69938 0 993000 -825.69938 -825.69938 0.051302743 0.21543483 0.040082341 -0.10160894 -825.69938 0 993100 -825.69938 -825.69938 0.10150567 -0.018103549 0.17581112 0.14680944 -825.69938 0 993200 -825.69938 -825.69938 -0.04729417 -0.01375939 -0.15502628 0.026903158 -825.69938 0 993300 -825.69938 -825.69938 -0.0026542454 0.0025329139 -0.0086148751 -0.0018807752 -825.69938 0 993365 -825.69938 -825.69938 -1.3350494e-05 -2.9344411e-05 -9.74239e-06 -9.6468049e-07 -825.69938 0 Loop time of 1.42157 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.636186587 -825.699376516 -825.699376516 Force two-norm initial, final = 8.44767 6.16822e-08 Force max component initial, final = 8.15507 3.45094e-08 Final line search alpha, max atom move = 1 3.45094e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0436 | 1.0436 | 1.0436 | 0.0 | 73.41 Neigh | 0.20876 | 0.20876 | 0.20876 | 0.0 | 14.69 Comm | 0.053739 | 0.053739 | 0.053739 | 0.0 | 3.78 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.1145 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59490 Ave neighs/atom = 512.845 Neighbor list builds = 229 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993365 -826.25204 -826.25204 -2490.0286 -95.702912 84.279913 -7458.6628 -826.25204 0 993400 -826.32292 -826.32292 138.42637 37.258241 213.89728 164.12358 -826.32292 0 993500 -826.32758 -826.32758 -16.622027 13.457632 -100.21593 36.892216 -826.32758 0 993600 -826.32782 -826.32782 5.9328593 -5.7097393 16.710345 6.797972 -826.32782 0 993700 -826.32783 -826.32783 -2.3401982 -0.0065530112 -5.4719637 -1.5420778 -826.32783 0 993800 -826.32783 -826.32783 1.249786 -4.0806358 2.734762 5.0952317 -826.32783 0 993900 -826.32783 -826.32783 0.26392784 0.66701244 0.31856623 -0.19379514 -826.32783 0 994000 -826.32783 -826.32783 0.43304845 0.32793605 -0.16663111 1.1378404 -826.32783 0 994100 -826.32783 -826.32783 -0.02972529 0.13346661 -0.27989974 0.057257256 -826.32783 0 994200 -826.32783 -826.32783 0.0050539248 0.0029055884 0.0040909359 0.0081652502 -826.32783 0 994300 -826.32783 -826.32783 1.9251955e-07 6.0728144e-07 2.037741e-06 -2.0674638e-06 -826.32783 0 994400 -826.32783 -826.32783 -2.3807256e-08 1.1338646e-06 -1.3615544e-06 1.562681e-07 -826.32783 0 994491 -826.32783 -826.32783 -5.5729806e-08 8.1674243e-08 -1.148404e-07 -1.3402326e-07 -826.32783 0 Loop time of 1.62347 on 1 procs for 1126 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 = -826.2520374 -826.327826702 -826.327826702 Force two-norm initial, final = 9.1008 2.32454e-10 Force max component initial, final = 8.77225 1.57633e-10 Final line search alpha, max atom move = 1 1.57633e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2614 | 1.2614 | 1.2614 | 0.0 | 77.70 Neigh | 0.16569 | 0.16569 | 0.16569 | 0.0 | 10.21 Comm | 0.059169 | 0.059169 | 0.059169 | 0.0 | 3.64 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.06 Other | | 0.1361 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 182 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 : 994491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994491 -826.92606 -826.92606 -2632.9668 -303.13629 206.04527 -7801.8094 -826.92606 0 994500 -826.98857 -826.98857 -3128.5161 1636.9826 -3734.4133 -7288.1176 -826.98857 0 994600 -827.01076 -827.01076 -557.40084 -132.12043 -749.31414 -790.76796 -827.01076 0 994700 -827.01114 -827.01114 18.320427 27.191758 7.6117282 20.157794 -827.01114 0 994800 -827.01119 -827.01119 13.195006 45.255636 5.7947777 -11.465395 -827.01119 0 994900 -827.0112 -827.0112 1.1798011 1.4422715 1.1015531 0.99557869 -827.0112 0 995000 -827.0112 -827.0112 -0.1194939 -0.2107735 -0.194797 0.047088799 -827.0112 0 995100 -827.0112 -827.0112 -0.057191686 -0.12286625 -0.11650002 0.067791219 -827.0112 0 995200 -827.0112 -827.0112 0.041162966 -0.0088139492 0.092238246 0.0400646 -827.0112 0 995300 -827.0112 -827.0112 0.00012647931 2.0534978e-05 0.00025794767 0.00010095528 -827.0112 0 995400 -827.0112 -827.0112 6.5952403e-07 -1.7015545e-07 1.2035371e-06 9.4519043e-07 -827.0112 0 995458 -827.0112 -827.0112 1.0305604e-06 2.9418901e-07 1.3233085e-06 1.4741838e-06 -827.0112 0 Loop time of 1.44938 on 1 procs for 967 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.926059023 -827.011197541 -827.011197541 Force two-norm initial, final = 9.53449 2.44023e-09 Force max component initial, final = 9.17011 1.73285e-09 Final line search alpha, max atom move = 1 1.73285e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.082 | 1.082 | 1.082 | 0.0 | 74.65 Neigh | 0.19519 | 0.19519 | 0.19519 | 0.0 | 13.47 Comm | 0.054238 | 0.054238 | 0.054238 | 0.0 | 3.74 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.06 Other | | 0.1169 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 214 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995458 -827.63023 -827.63023 -2687.7089 -622.89137 369.41552 -7809.6508 -827.63023 0 995500 -827.71345 -827.71345 629.23649 1083.5526 156.83645 647.32047 -827.71345 0 995600 -827.71763 -827.71763 -26.479294 -48.119302 -15.545605 -15.772975 -827.71763 0 995700 -827.71774 -827.71774 13.288822 19.49246 22.84455 -2.4705444 -827.71774 0 995800 -827.71775 -827.71775 -1.6052553 0.95199935 6.573614 -12.341379 -827.71775 0 995900 -827.71776 -827.71776 2.5633168 6.9427645 2.8590033 -2.1118173 -827.71776 0 996000 -827.71776 -827.71776 0.19607052 0.317352 -0.2171369 0.48799645 -827.71776 0 996100 -827.71776 -827.71776 -0.070537362 -0.011232129 -0.14903575 -0.051344211 -827.71776 0 996200 -827.71776 -827.71776 -0.0074077543 -0.0070801385 -0.0088102186 -0.0063329058 -827.71776 0 996300 -827.71776 -827.71776 -9.2157801e-07 -4.4190088e-06 3.4248729e-06 -1.7705981e-06 -827.71776 0 996400 -827.71776 -827.71776 -2.7324222e-08 -3.3700253e-08 5.3663182e-08 -1.0193559e-07 -827.71776 0 996433 -827.71776 -827.71776 4.6503773e-09 3.8187278e-08 6.1340408e-08 -8.5576555e-08 -827.71776 0 Loop time of 1.50756 on 1 procs for 975 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 = -827.63022675 -827.717757594 -827.717757594 Force two-norm initial, final = 9.57889 2.43734e-10 Force max component initial, final = 9.17347 1.00531e-10 Final line search alpha, max atom move = 1 1.00531e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0996 | 1.0996 | 1.0996 | 0.0 | 72.94 Neigh | 0.23094 | 0.23094 | 0.23094 | 0.0 | 15.32 Comm | 0.05794 | 0.05794 | 0.05794 | 0.0 | 3.84 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.06 Other | | 0.1181 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 253 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996433 -828.31623 -828.31623 -2565.2084 -1011.9189 616.74238 -7300.4488 -828.31623 0 996500 -828.39155 -828.39155 -120.58988 -53.019861 -202.55964 -106.19013 -828.39155 0 996600 -828.39363 -828.39363 -26.962018 -23.487479 -63.354203 5.9556269 -828.39363 0 996700 -828.39365 -828.39365 -11.673458 -17.847704 -5.0355156 -12.137156 -828.39365 0 996800 -828.39366 -828.39366 2.9722297 3.9173206 2.4588429 2.5405256 -828.39366 0 996900 -828.39366 -828.39366 0.3140642 0.279128 0.71075277 -0.047688177 -828.39366 0 997000 -828.39366 -828.39366 0.076690058 0.099185792 -0.04852553 0.17940991 -828.39366 0 997100 -828.39366 -828.39366 0.12598676 0.26823984 0.25522608 -0.14550565 -828.39366 0 997103 -828.39366 -828.39366 0.067353907 -0.0058809911 0.1494777 0.058465016 -828.39366 0 Loop time of 1.07669 on 1 procs for 670 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 = -828.316233831 -828.393659181 -828.393659181 Force two-norm initial, final = 9.03372 0.000220941 Force max component initial, final = 8.56992 0.000175363 Final line search alpha, max atom move = 1 0.000175363 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75968 | 0.75968 | 0.75968 | 0.0 | 70.56 Neigh | 0.19302 | 0.19302 | 0.19302 | 0.0 | 17.93 Comm | 0.041674 | 0.041674 | 0.041674 | 0.0 | 3.87 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.05 Other | | 0.08161 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 207 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997103 -828.90924 -828.90924 -2225.6107 -1446.112 939.89184 -6170.6119 -828.90924 0 997200 -828.96349 -828.96349 -33.485148 107.75179 -123.68376 -84.523473 -828.96349 0 997300 -828.96377 -828.96377 -6.7652692 -4.8373452 -12.457052 -3.0014107 -828.96377 0 997400 -828.96378 -828.96378 -13.133323 15.419857 -32.055039 -22.764786 -828.96378 0 997500 -828.96378 -828.96378 0.20602612 0.36192567 0.16990156 0.086251143 -828.96378 0 997600 -828.96378 -828.96378 0.011536838 -0.030306692 0.071132674 -0.0062154702 -828.96378 0 997700 -828.96378 -828.96378 0.003506358 -0.0017380714 0.023183501 -0.010926355 -828.96378 0 997800 -828.96378 -828.96378 0.0079201193 0.011059703 0.00052786351 0.012172792 -828.96378 0 997853 -828.96378 -828.96378 -0.00057153895 -0.0064163303 -0.011002902 0.015704616 -828.96378 0 Loop time of 1.14234 on 1 procs for 750 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 = -828.909240081 -828.963777608 -828.963777608 Force two-norm initial, final = 7.81023 2.37659e-05 Force max component initial, final = 7.23951 1.84273e-05 Final line search alpha, max atom move = 1 1.84273e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84589 | 0.84589 | 0.84589 | 0.0 | 74.05 Neigh | 0.16216 | 0.16216 | 0.16216 | 0.0 | 14.20 Comm | 0.042905 | 0.042905 | 0.042905 | 0.0 | 3.76 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.09061 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 178 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 : 997853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997853 -829.32586 -829.32586 -1589.456 -1913.0589 1361.9871 -4217.296 -829.32586 0 997900 -829.35002 -829.35002 -267.50154 -505.71289 -877.09822 580.30649 -829.35002 0 998000 -829.35111 -829.35111 2.642603 13.872973 1.5548988 -7.5000624 -829.35111 0 998100 -829.3512 -829.3512 -2.2220078 -2.3381646 -0.53843729 -3.7894215 -829.3512 0 998200 -829.3512 -829.3512 0.0099949141 0.13022251 0.18612548 -0.28636325 -829.3512 0 998300 -829.3512 -829.3512 -0.0018788983 -0.0049236746 0.0012698861 -0.0019829063 -829.3512 0 998400 -829.3512 -829.3512 -0.00086955404 -0.00062083089 -0.00096418439 -0.0010236468 -829.3512 0 998478 -829.3512 -829.3512 3.3716087e-06 -1.2205551e-06 5.9888376e-06 5.3465435e-06 -829.3512 0 Loop time of 0.959669 on 1 procs for 625 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 = -829.325858618 -829.351197736 -829.351197736 Force two-norm initial, final = 5.84802 1.07198e-08 Force max component initial, final = 4.94558 7.01934e-09 Final line search alpha, max atom move = 1 7.01934e-09 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70325 | 0.70325 | 0.70325 | 0.0 | 73.28 Neigh | 0.14254 | 0.14254 | 0.14254 | 0.0 | 14.85 Comm | 0.036602 | 0.036602 | 0.036602 | 0.0 | 3.81 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.05 Other | | 0.07661 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 156 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998478 -829.50726 -829.50726 -652.12578 -1983.059 1779.4329 -1752.7513 -829.50726 0 998500 -829.5115 -829.5115 -294.42679 -497.11319 -71.689967 -314.47721 -829.5115 0 998600 -829.51207 -829.51207 -87.147641 -127.4467 -24.514514 -109.48171 -829.51207 0 998700 -829.51209 -829.51209 -0.82961108 3.5087414 -4.3558871 -1.6416876 -829.51209 0 998800 -829.51209 -829.51209 0.39264212 1.6138987 -0.37457321 -0.061399153 -829.51209 0 998900 -829.51209 -829.51209 -0.60618926 -0.97207172 -0.071953899 -0.77454215 -829.51209 0 999000 -829.51209 -829.51209 0.013417694 0.011679665 0.0072341129 0.021339304 -829.51209 0 999100 -829.51209 -829.51209 0.00053452473 0.00049967715 0.00056690994 0.00053698711 -829.51209 0 999200 -829.51209 -829.51209 1.0710791e-07 -3.597475e-05 2.1668721e-05 1.4627353e-05 -829.51209 0 999268 -829.51209 -829.51209 8.569768e-08 3.6855046e-08 -7.5125758e-08 2.9536375e-07 -829.51209 0 Loop time of 1.15828 on 1 procs for 790 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 = -829.507258243 -829.51208591 -829.51208591 Force two-norm initial, final = 3.7905 3.87014e-10 Force max component initial, final = 2.32481 3.4628e-10 Final line search alpha, max atom move = 1 3.4628e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88875 | 0.88875 | 0.88875 | 0.0 | 76.73 Neigh | 0.12867 | 0.12867 | 0.12867 | 0.0 | 11.11 Comm | 0.043161 | 0.043161 | 0.043161 | 0.0 | 3.73 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.06 Other | | 0.09687 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999268 -829.46144 -829.46144 212.1129 -1977.1108 2050.5928 562.8567 -829.46144 0 999300 -829.46247 -829.46247 2.3616586 3.7743715 0.91841433 2.3921899 -829.46247 0 999400 -829.4625 -829.4625 6.4616899 1.4692219 -12.115121 30.030969 -829.4625 0 999500 -829.4625 -829.4625 0.21972744 0.20147076 -0.024375463 0.48208702 -829.4625 0 999600 -829.4625 -829.4625 -0.027810426 0.057481939 -0.11530711 -0.025606111 -829.4625 0 999700 -829.4625 -829.4625 0.0010116288 0.0013816088 -0.00016164785 0.0018149255 -829.4625 0 999800 -829.4625 -829.4625 2.5189858e-06 1.3421058e-06 -1.3361892e-06 7.5510408e-06 -829.4625 0 999812 -829.4625 -829.4625 0.00016736627 0.00021759759 0.00021071712 7.3784114e-05 -829.4625 0 Loop time of 0.782606 on 1 procs for 544 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.461439757 -829.462499144 -829.462499144 Force two-norm initial, final = 3.40949 3.73215e-07 Force max component initial, final = 2.4037 2.55148e-07 Final line search alpha, max atom move = 1 2.55148e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62241 | 0.62241 | 0.62241 | 0.0 | 79.53 Neigh | 0.065281 | 0.065281 | 0.065281 | 0.0 | 8.34 Comm | 0.027878 | 0.027878 | 0.027878 | 0.0 | 3.56 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.06 Other | | 0.06646 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999812 -829.25807 -829.25807 859.0177 -1803.4297 2113.7381 2266.7447 -829.25807 0 999900 -829.26509 -829.26509 -26.835979 42.151149 -119.07014 -3.5889499 -829.26509 0 1000000 -829.26521 -829.26521 3.2309402 4.0174166 2.0972349 3.5781691 -829.26521 0 1000100 -829.26521 -829.26521 0.92388938 0.46237272 0.97769527 1.3316001 -829.26521 0 1000200 -829.26521 -829.26521 -0.29979163 -0.44816033 -0.15051507 -0.30069949 -829.26521 0 1000300 -829.26521 -829.26521 -0.12136549 -0.042047991 -0.42367885 0.10163036 -829.26521 0 1000400 -829.26521 -829.26521 -0.015311415 -0.0061561726 -0.027336233 -0.01244184 -829.26521 0 1000500 -829.26521 -829.26521 -0.012795942 -0.022404583 0.0013072626 -0.017290506 -829.26521 0 1000600 -829.26521 -829.26521 8.0091088e-07 -4.4575241e-07 1.9832727e-06 8.6521239e-07 -829.26521 0 1000700 -829.26521 -829.26521 2.2018425e-08 7.454737e-08 -2.384609e-09 -6.1074864e-09 -829.26521 0 1000756 -829.26521 -829.26521 1.0784086e-08 -7.7486843e-09 2.7580894e-08 1.2520047e-08 -829.26521 0 Loop time of 1.35662 on 1 procs for 944 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 = -829.258074564 -829.26521214 -829.26521214 Force two-norm initial, final = 4.28063 5.04025e-11 Force max component initial, final = 2.65717 3.23292e-11 Final line search alpha, max atom move = 1 3.23292e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0603 | 1.0603 | 1.0603 | 0.0 | 78.16 Neigh | 0.13214 | 0.13214 | 0.13214 | 0.0 | 9.74 Comm | 0.049088 | 0.049088 | 0.049088 | 0.0 | 3.62 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.06 Other | | 0.1141 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 146 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 : 1000756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000756 -828.98216 -828.98216 1250.9863 -1460.3422 2000.1997 3213.1015 -828.98216 0 1000800 -828.99462 -828.99462 -37.739238 -91.040471 -51.084871 28.907626 -828.99462 0 1000900 -828.9952 -828.9952 21.700548 5.1676498 37.650665 22.28333 -828.9952 0 1001000 -828.99522 -828.99522 -1.7700442 -0.34078143 -1.6024317 -3.3669194 -828.99522 0 1001100 -828.99522 -828.99522 0.10788512 -0.13942886 0.05898749 0.40409674 -828.99522 0 1001200 -828.99522 -828.99522 0.0048817573 -0.13725503 0.18916757 -0.037267265 -828.99522 0 1001300 -828.99522 -828.99522 -0.0012754874 0.0017397358 -0.0013547086 -0.0042114894 -828.99522 0 1001400 -828.99522 -828.99522 7.9982344e-05 0.00099208878 0.00053794605 -0.0012900878 -828.99522 0 1001470 -828.99522 -828.99522 -2.5087307e-07 1.659893e-06 -3.0580244e-06 6.4551222e-07 -828.99522 0 Loop time of 1.07032 on 1 procs for 714 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 = -828.982160983 -828.995219514 -828.995219514 Force two-norm initial, final = 4.88751 2.54678e-08 Force max component initial, final = 3.76708 4.97947e-09 Final line search alpha, max atom move = 1 4.97947e-09 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8006 | 0.8006 | 0.8006 | 0.0 | 74.80 Neigh | 0.14117 | 0.14117 | 0.14117 | 0.0 | 13.19 Comm | 0.040023 | 0.040023 | 0.040023 | 0.0 | 3.74 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.06 Other | | 0.08774 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 154 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 : 1001470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001470 -828.69941 -828.69941 1352.6656 -1192.0553 1765.874 3484.178 -828.69941 0 1001500 -828.71253 -828.71253 -425.61986 -562.95265 56.572652 -770.47957 -828.71253 0 1001600 -828.71377 -828.71377 -4.3669542 -4.1766304 -5.9083298 -3.0159024 -828.71377 0 1001700 -828.71378 -828.71378 0.71241123 1.0244501 0.98282051 0.12996306 -828.71378 0 1001800 -828.71378 -828.71378 -1.3060388 0.11928824 -2.1582301 -1.8791745 -828.71378 0 1001900 -828.71378 -828.71378 -0.12873757 0.096071614 -0.13491412 -0.34737021 -828.71378 0 1002000 -828.71378 -828.71378 0.021317396 0.033462709 0.0713517 -0.040862222 -828.71378 0 1002100 -828.71378 -828.71378 -0.013822257 -0.027909927 0.0019097235 -0.015466566 -828.71378 0 1002200 -828.71378 -828.71378 2.8546e-05 -9.384803e-05 -0.00029677932 0.00047626535 -828.71378 0 1002300 -828.71378 -828.71378 6.6014522e-07 1.028146e-06 2.8382308e-07 6.6846658e-07 -828.71378 0 1002400 -828.71378 -828.71378 7.6681829e-08 9.2832575e-08 5.7637919e-08 7.9574993e-08 -828.71378 0 1002415 -828.71378 -828.71378 2.403254e-09 -7.4414421e-08 5.630626e-08 2.5317923e-08 -828.71378 0 Loop time of 1.34713 on 1 procs for 945 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 = -828.699410692 -828.713781799 -828.713781799 Force two-norm initial, final = 4.93327 1.27979e-10 Force max component initial, final = 4.08578 8.72971e-11 Final line search alpha, max atom move = 1 8.72971e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.0562 | 1.0562 | 0.0 | 78.40 Neigh | 0.12712 | 0.12712 | 0.12712 | 0.0 | 9.44 Comm | 0.048766 | 0.048766 | 0.048766 | 0.0 | 3.62 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.06 Other | | 0.114 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 140 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 : 1002415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002415 -828.449 -828.449 1162.2218 -951.79245 1395.9657 3042.492 -828.449 0 1002500 -828.46035 -828.46035 8.299577 185.69485 -140.8155 -19.980614 -828.46035 0 1002600 -828.46044 -828.46044 -0.83906248 -2.773314 1.3694228 -1.1132963 -828.46044 0 1002700 -828.46044 -828.46044 4.6819581 3.7987296 3.2157441 7.0314004 -828.46044 0 1002800 -828.46044 -828.46044 0.039563246 -0.066933523 -0.098426968 0.28405023 -828.46044 0 1002900 -828.46044 -828.46044 -0.038321113 -0.046273271 -0.010599948 -0.058090121 -828.46044 0 1003000 -828.46044 -828.46044 -0.0019474604 -0.0036519224 -0.0012476024 -0.00094285639 -828.46044 0 1003043 -828.46044 -828.46044 0.00023942836 0.00012408038 -0.0012272757 0.0018214804 -828.46044 0 Loop time of 0.954748 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 = -828.448998111 -828.460440176 -828.460440176 Force two-norm initial, final = 4.21769 2.58588e-06 Force max component initial, final = 3.56867 2.13641e-06 Final line search alpha, max atom move = 1 2.13641e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70266 | 0.70266 | 0.70266 | 0.0 | 73.60 Neigh | 0.13914 | 0.13914 | 0.13914 | 0.0 | 14.57 Comm | 0.036232 | 0.036232 | 0.036232 | 0.0 | 3.79 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.07606 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 154 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003043 -828.25151 -828.25151 928.18507 -680.47246 1036.8196 2428.208 -828.25151 0 1003100 -828.2585 -828.2585 -75.850466 -91.039534 -56.457998 -80.053865 -828.2585 0 1003200 -828.25876 -828.25876 -17.948229 -14.845165 -9.1606423 -29.838881 -828.25876 0 1003300 -828.25877 -828.25877 -6.9111075 -0.35990813 -4.109003 -16.264412 -828.25877 0 1003400 -828.25877 -828.25877 -0.36773313 -2.4784147 2.3068164 -0.93160114 -828.25877 0 1003500 -828.25877 -828.25877 -0.023588332 -0.17104638 0.18247007 -0.082188682 -828.25877 0 1003600 -828.25877 -828.25877 -0.026128371 -0.04299399 -0.051185112 0.015793989 -828.25877 0 1003620 -828.25877 -828.25877 -0.021959662 0.0029842137 -0.048815643 -0.020047557 -828.25877 0 Loop time of 0.869595 on 1 procs for 577 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 = -828.251512028 -828.25876774 -828.25876774 Force two-norm initial, final = 3.30742 6.77019e-05 Force max component initial, final = 2.84875 5.72775e-05 Final line search alpha, max atom move = 1 5.72775e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64468 | 0.64468 | 0.64468 | 0.0 | 74.14 Neigh | 0.12163 | 0.12163 | 0.12163 | 0.0 | 13.99 Comm | 0.032657 | 0.032657 | 0.032657 | 0.0 | 3.76 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.07001 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003620 -828.11876 -828.11876 627.29859 -417.16891 659.12001 1639.9447 -828.11876 0 1003700 -828.12204 -828.12204 -18.652459 -20.525094 2.4620681 -37.89435 -828.12204 0 1003800 -828.1221 -828.1221 1.0688368 -2.2094103 4.7794952 0.63642547 -828.1221 0 1003900 -828.1221 -828.1221 0.1279453 1.7197179 -2.7234793 1.3875972 -828.1221 0 1004000 -828.1221 -828.1221 0.18781531 -0.45021361 2.0066563 -0.99299676 -828.1221 0 1004100 -828.1221 -828.1221 0.021225972 0.018689032 0.014677993 0.030310891 -828.1221 0 1004200 -828.1221 -828.1221 -0.00010451927 -0.00015648095 -5.9175031e-05 -9.7901834e-05 -828.1221 0 1004300 -828.1221 -828.1221 -2.740053e-09 -5.8690597e-08 -6.4293534e-08 1.1476397e-07 -828.1221 0 1004317 -828.1221 -828.1221 3.8348286e-07 1.2066708e-07 8.9396747e-07 1.3581404e-07 -828.1221 0 Loop time of 1.0461 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 = -828.11875569 -828.122103061 -828.122103061 Force two-norm initial, final = 2.205 1.09463e-09 Force max component initial, final = 1.92429 1.04907e-09 Final line search alpha, max atom move = 1 1.04907e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78 | 0.78 | 0.78 | 0.0 | 74.56 Neigh | 0.11644 | 0.11644 | 0.11644 | 0.0 | 11.13 Comm | 0.03813 | 0.03813 | 0.03813 | 0.0 | 3.65 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.06 Other | | 0.1107 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 128 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004317 -828.05625 -828.05625 282.19275 -222.5975 299.60051 769.57526 -828.05625 0 1004400 -828.05699 -828.05699 9.2394737 5.2523424 6.478572 15.987507 -828.05699 0 1004500 -828.05701 -828.05701 -1.7453079 -0.79679505 -5.0710202 0.63189154 -828.05701 0 1004600 -828.05701 -828.05701 0.39242594 0.77977906 -1.1665529 1.5640516 -828.05701 0 1004700 -828.05701 -828.05701 -0.36684968 -0.50715304 -0.037098229 -0.55629775 -828.05701 0 1004800 -828.05701 -828.05701 -0.00011084311 0.0010320959 0.00097215131 -0.0023367765 -828.05701 0 1004892 -828.05701 -828.05701 -0.0029350554 -0.0022945033 -0.0033559658 -0.003154697 -828.05701 0 Loop time of 0.823348 on 1 procs for 575 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 = -828.056246792 -828.057009084 -828.057009084 Force two-norm initial, final = 1.03934 6.06349e-06 Force max component initial, final = 0.903117 3.93849e-06 Final line search alpha, max atom move = 1 3.93849e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64202 | 0.64202 | 0.64202 | 0.0 | 77.98 Neigh | 0.080179 | 0.080179 | 0.080179 | 0.0 | 9.74 Comm | 0.030401 | 0.030401 | 0.030401 | 0.0 | 3.69 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.07015 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1004892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004892 -828.06594 -828.06594 -45.857533 1.1610851 -39.840836 -98.892849 -828.06594 0 1004900 -828.06595 -828.06595 30.467084 58.857644 8.8134459 23.730161 -828.06595 0 1005000 -828.06596 -828.06596 -0.19499449 -0.27769821 -0.11645391 -0.19083135 -828.06596 0 1005095 -828.06596 -828.06596 -0.1334824 -0.18123284 -0.069249889 -0.14996446 -828.06596 0 Loop time of 0.285518 on 1 procs for 203 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 = -828.065944607 -828.065955341 -828.065955341 Force two-norm initial, final = 0.128736 0.000300335 Force max component initial, final = 0.11606 0.000212691 Final line search alpha, max atom move = 1 0.000212691 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22645 | 0.22645 | 0.22645 | 0.0 | 79.31 Neigh | 0.023316 | 0.023316 | 0.023316 | 0.0 | 8.17 Comm | 0.010475 | 0.010475 | 0.010475 | 0.0 | 3.67 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.06 Other | | 0.02507 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1005095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005095 -828.1471 -828.1471 -353.0173 241.76878 -364.16302 -936.65767 -828.1471 0 1005100 -828.14783 -828.14783 222.31763 759.39083 187.31401 -279.75196 -828.14783 0 1005200 -828.14822 -828.14822 32.351402 5.9085751 61.210604 29.935026 -828.14822 0 1005300 -828.14823 -828.14823 0.96287824 -3.3052916 9.1060667 -2.9121404 -828.14823 0 1005400 -828.14823 -828.14823 -1.0235662 -1.5260006 -2.2337714 0.68907336 -828.14823 0 1005500 -828.14823 -828.14823 -0.0016776202 0.055022118 0.01289479 -0.072949769 -828.14823 0 1005526 -828.14823 -828.14823 0.0023167127 0.00028446229 0.014057901 -0.0073922256 -828.14823 0 Loop time of 0.64738 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 = -828.147103062 -828.148234918 -828.148234918 Force two-norm initial, final = 1.25486 2.87656e-05 Force max component initial, final = 1.09924 1.64971e-05 Final line search alpha, max atom move = 1 1.64971e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47434 | 0.47434 | 0.47434 | 0.0 | 73.27 Neigh | 0.09536 | 0.09536 | 0.09536 | 0.0 | 14.73 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 3.86 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.06 Other | | 0.05217 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005526 -828.29749 -828.29749 -672.51204 453.67742 -704.82067 -1766.3929 -828.29749 0 1005600 -828.30137 -828.30137 -167.88407 -164.19527 -73.006993 -266.44994 -828.30137 0 1005700 -828.30146 -828.30146 -7.9353713 -6.9306412 19.164407 -36.03988 -828.30146 0 1005800 -828.30147 -828.30147 -0.1056729 1.8155819 2.811543 -4.9441436 -828.30147 0 1005900 -828.30147 -828.30147 0.16827038 0.029797861 0.23539189 0.23962138 -828.30147 0 1006000 -828.30147 -828.30147 0.011653257 0.025162163 0.014587987 -0.0047903803 -828.30147 0 1006100 -828.30147 -828.30147 0.0069464469 0.0066900144 -0.012009486 0.026158812 -828.30147 0 1006200 -828.30147 -828.30147 -0.00039715322 -0.00077358574 -0.00069744001 0.00027956609 -828.30147 0 1006300 -828.30147 -828.30147 -1.596023e-09 -3.801699e-08 -3.0053823e-08 6.3282744e-08 -828.30147 0 1006301 -828.30147 -828.30147 1.4135117e-07 -3.4416619e-07 6.5492667e-07 1.1329304e-07 -828.30147 0 Loop time of 1.117 on 1 procs for 775 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 = -828.297493722 -828.301465478 -828.301465478 Force two-norm initial, final = 2.37005 8.93216e-10 Force max component initial, final = 2.07286 7.68473e-10 Final line search alpha, max atom move = 1 7.68473e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85319 | 0.85319 | 0.85319 | 0.0 | 76.38 Neigh | 0.12754 | 0.12754 | 0.12754 | 0.0 | 11.42 Comm | 0.041846 | 0.041846 | 0.041846 | 0.0 | 3.75 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.09361 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006301 -828.5102 -828.5102 -893.98778 712.70414 -1006.3708 -2388.2966 -828.5102 0 1006400 -828.51784 -828.51784 14.178388 10.102186 28.750305 3.6826742 -828.51784 0 1006500 -828.5179 -828.5179 24.443673 35.576553 11.408841 26.345625 -828.5179 0 1006600 -828.5179 -828.5179 0.77519439 -1.7856232 3.8106988 0.30050757 -828.5179 0 1006700 -828.5179 -828.5179 3.0304067 8.244818 4.1429484 -3.2965463 -828.5179 0 1006800 -828.5179 -828.5179 -0.13293245 0.097019664 -0.071508885 -0.42430813 -828.5179 0 1006900 -828.5179 -828.5179 0.048276356 0.0057980517 0.021634559 0.11739646 -828.5179 0 1007000 -828.5179 -828.5179 -0.030092208 -0.10949725 -0.14009083 0.15931146 -828.5179 0 1007100 -828.5179 -828.5179 0.0086891488 0.012073912 0.0070059495 0.006987585 -828.5179 0 1007200 -828.5179 -828.5179 -0.0026196697 0.0025191366 0.0090154744 -0.01939362 -828.5179 0 1007270 -828.5179 -828.5179 -0.00098399479 -0.00049340256 -0.0013892188 -0.001069363 -828.5179 0 Loop time of 1.38975 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.510196504 -828.517898966 -828.517898966 Force two-norm initial, final = 3.26078 2.23661e-06 Force max component initial, final = 2.8023 1.62982e-06 Final line search alpha, max atom move = 1 1.62982e-06 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0705 | 1.0705 | 1.0705 | 0.0 | 77.03 Neigh | 0.14955 | 0.14955 | 0.14955 | 0.0 | 10.76 Comm | 0.051464 | 0.051464 | 0.051464 | 0.0 | 3.70 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1172 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007270 -828.77059 -828.77059 -1090.911 925.31955 -1314.064 -2883.9886 -828.77059 0 1007300 -828.78091 -828.78091 -160.79819 -162.57112 110.37747 -430.20092 -828.78091 0 1007400 -828.782 -828.782 -25.857888 1.7818647 -20.32797 -59.02756 -828.782 0 1007500 -828.78203 -828.78203 5.1767191 18.617587 -8.711811 5.6243815 -828.78203 0 1007600 -828.78203 -828.78203 -0.5650152 -0.97195042 -0.25352263 -0.46957254 -828.78203 0 1007700 -828.78203 -828.78203 0.32413267 0.1593937 0.022076324 0.790928 -828.78203 0 1007800 -828.78203 -828.78203 -0.012628513 -0.013271368 -0.0079846566 -0.016629514 -828.78203 0 1007900 -828.78203 -828.78203 -0.00014028696 -0.00014323187 -0.00018007568 -9.7553333e-05 -828.78203 0 1008000 -828.78203 -828.78203 1.5267784e-06 -1.2012317e-06 5.6775424e-07 5.2138127e-06 -828.78203 0 1008054 -828.78203 -828.78203 -2.4137297e-07 -3.0395626e-07 -7.6172558e-07 3.4156292e-07 -828.78203 0 Loop time of 1.15367 on 1 procs for 784 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 = -828.770588872 -828.782033002 -828.782033002 Force two-norm initial, final = 4.00125 1.04632e-09 Force max component initial, final = 3.38332 8.93484e-10 Final line search alpha, max atom move = 1 8.93484e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86538 | 0.86538 | 0.86538 | 0.0 | 75.01 Neigh | 0.14886 | 0.14886 | 0.14886 | 0.0 | 12.90 Comm | 0.043548 | 0.043548 | 0.043548 | 0.0 | 3.77 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.09503 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 166 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008054 -829.05393 -829.05393 -1210.6236 1159.5596 -1602.823 -3188.6074 -829.05393 0 1008100 -829.06672 -829.06672 -22.7963 87.996699 -24.193084 -132.19251 -829.06672 0 1008200 -829.06748 -829.06748 -10.32699 -4.606737 -6.8028023 -19.571431 -829.06748 0 1008300 -829.06749 -829.06749 -2.6284167 2.5082418 -7.2194206 -3.1740713 -829.06749 0 1008400 -829.06749 -829.06749 -3.251597 -3.4536423 -2.8536676 -3.447481 -829.06749 0 1008500 -829.06749 -829.06749 -0.61526935 0.33082354 -0.51115587 -1.6654757 -829.06749 0 1008600 -829.06749 -829.06749 0.2195877 0.29372223 0.003699236 0.36134162 -829.06749 0 1008700 -829.06749 -829.06749 -0.40160048 -0.3692914 -0.54925985 -0.28625018 -829.06749 0 1008800 -829.06749 -829.06749 0.25144545 0.39535345 0.14217375 0.21680915 -829.06749 0 1008887 -829.06749 -829.06749 -9.2456596e-05 0.00064983126 0.0027314448 -0.0036586458 -829.06749 0 Loop time of 1.21354 on 1 procs for 833 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 = -829.053927327 -829.067488832 -829.067488832 Force two-norm initial, final = 4.53209 5.62125e-06 Force max component initial, final = 3.7399 4.29145e-06 Final line search alpha, max atom move = 1 4.29145e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9209 | 0.9209 | 0.9209 | 0.0 | 75.89 Neigh | 0.14576 | 0.14576 | 0.14576 | 0.0 | 12.01 Comm | 0.045551 | 0.045551 | 0.045551 | 0.0 | 3.75 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.1005 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008887 -829.31834 -829.31834 -1076.344 1435.7388 -1847.3646 -2817.4061 -829.31834 0 1008900 -829.32769 -829.32769 -108.24619 -524.76861 440.72106 -240.69103 -829.32769 0 1009000 -829.3297 -829.3297 29.771201 84.141111 100.61367 -95.441175 -829.3297 0 1009100 -829.32975 -829.32975 1.2067943 -4.0364248 9.1183934 -1.4615856 -829.32975 0 1009200 -829.32976 -829.32976 -4.9164744 -5.4291965 -4.2305334 -5.0896934 -829.32976 0 1009300 -829.32976 -829.32976 -0.037594034 -0.28710186 -0.31619512 0.49051488 -829.32976 0 1009400 -829.32976 -829.32976 0.051017363 0.061607205 0.097295447 -0.0058505646 -829.32976 0 1009469 -829.32976 -829.32976 0.033141614 0.083680861 0.026619836 -0.010875855 -829.32976 0 Loop time of 0.903298 on 1 procs for 582 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 = -829.318343999 -829.329757114 -829.329757114 Force two-norm initial, final = 4.40798 0.000110801 Force max component initial, final = 3.30376 9.80852e-05 Final line search alpha, max atom move = 1 9.80852e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64908 | 0.64908 | 0.64908 | 0.0 | 71.86 Neigh | 0.148 | 0.148 | 0.148 | 0.0 | 16.38 Comm | 0.034918 | 0.034918 | 0.034918 | 0.0 | 3.87 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.06 Other | | 0.07068 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 164 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009469 -829.49895 -829.49895 -711.74435 1743.6599 -1992.8882 -1886.0047 -829.49895 0 1009500 -829.50408 -829.50408 25.442446 -3.1427864 6.7739449 72.696179 -829.50408 0 1009600 -829.50442 -829.50442 11.758308 -9.7213369 0.62748756 44.368773 -829.50442 0 1009700 -829.50443 -829.50443 -1.2027928 -1.7362188 -3.0670005 1.1948407 -829.50443 0 1009800 -829.50443 -829.50443 1.3820515 0.45677974 1.3875465 2.3018283 -829.50443 0 1009900 -829.50443 -829.50443 -0.040112521 -0.045692149 -0.04235074 -0.032294675 -829.50443 0 1010000 -829.50443 -829.50443 0.00047394098 0.0018313477 -0.00053362 0.00012409524 -829.50443 0 1010100 -829.50443 -829.50443 -4.6524701e-05 1.5803805e-05 -0.00026035686 0.00010497896 -829.50443 0 1010191 -829.50443 -829.50443 -5.1312766e-08 -4.1434377e-08 -1.2397098e-07 1.1467056e-08 -829.50443 0 Loop time of 1.04175 on 1 procs for 722 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 = -829.49895487 -829.50442943 -829.50442943 Force two-norm initial, final = 3.86987 1.99434e-09 Force max component initial, final = 2.33644 5.00262e-10 Final line search alpha, max atom move = 1 5.00262e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80127 | 0.80127 | 0.80127 | 0.0 | 76.92 Neigh | 0.11272 | 0.11272 | 0.11272 | 0.0 | 10.82 Comm | 0.038863 | 0.038863 | 0.038863 | 0.0 | 3.73 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.06 Other | | 0.08813 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 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 : 1010191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010191 -829.51617 -829.51617 -48.814196 1985.3411 -2001.2065 -130.57716 -829.51617 0 1010200 -829.51683 -829.51683 2.7762016 -4.2161203 7.9359695 4.6087555 -829.51683 0 1010300 -829.51684 -829.51684 2.2751884 2.3110241 2.5557726 1.9587683 -829.51684 0 1010400 -829.51684 -829.51684 0.072751576 -0.7456912 0.37289854 0.59104739 -829.51684 0 1010500 -829.51684 -829.51684 0.012935838 -0.17877134 0.013591942 0.20398691 -829.51684 0 1010600 -829.51684 -829.51684 0.014191105 0.042313582 -0.0045465733 0.0048063061 -829.51684 0 1010661 -829.51684 -829.51684 -0.0028167096 -0.0023357541 -0.0035262432 -0.0025881315 -829.51684 0 Loop time of 0.622034 on 1 procs for 470 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 = -829.516174461 -829.516838136 -829.516838136 Force two-norm initial, final = 3.30834 5.82062e-06 Force max component initial, final = 2.34589 4.13469e-06 Final line search alpha, max atom move = 1 4.13469e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51908 | 0.51908 | 0.51908 | 0.0 | 83.45 Neigh | 0.023291 | 0.023291 | 0.023291 | 0.0 | 3.74 Comm | 0.021951 | 0.021951 | 0.021951 | 0.0 | 3.53 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.07 Other | | 0.05721 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1010661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010661 -829.30268 -829.30268 890.95604 2105.1193 -1828.8833 2396.6321 -829.30268 0 1010700 -829.31002 -829.31002 21.283421 24.338649 -39.805416 79.31703 -829.31002 0 1010800 -829.31055 -829.31055 -59.102763 -33.5877 -136.46794 -7.2526508 -829.31055 0 1010900 -829.31061 -829.31061 0.70185055 0.23174436 1.4120727 0.46173457 -829.31061 0 1011000 -829.31061 -829.31061 -0.15121821 -0.39860059 0.066859463 -0.12191351 -829.31061 0 1011100 -829.31061 -829.31061 -0.064792745 -0.057859839 0.16550965 -0.30202804 -829.31061 0 1011200 -829.31061 -829.31061 -5.251544e-05 0.0041611302 0.0064864991 -0.010805176 -829.31061 0 1011300 -829.31061 -829.31061 4.140849e-05 0.00073744128 8.301684e-05 -0.00069623265 -829.31061 0 1011396 -829.31061 -829.31061 0.0004707602 0.00091392962 0.00097682426 -0.00047847327 -829.31061 0 Loop time of 1.07167 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.302678586 -829.310607948 -829.310607948 Force two-norm initial, final = 4.39436 1.68772e-06 Force max component initial, final = 2.8094 1.14554e-06 Final line search alpha, max atom move = 1 1.14554e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81228 | 0.81228 | 0.81228 | 0.0 | 75.80 Neigh | 0.12861 | 0.12861 | 0.12861 | 0.0 | 12.00 Comm | 0.040301 | 0.040301 | 0.040301 | 0.0 | 3.76 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.06 Other | | 0.08973 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1011396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011396 -828.84729 -828.84729 1937.4884 2036.9771 -1487.1745 5262.6626 -828.84729 0 1011400 -828.85573 -828.85573 -4173.8548 -6086.6108 -7110.8571 675.90354 -828.85573 0 1011500 -828.88079 -828.88079 -52.476968 23.228519 -115.75439 -64.905031 -828.88079 0 1011600 -828.88105 -828.88105 -5.9057504 -10.747998 9.8719307 -16.841184 -828.88105 0 1011700 -828.88106 -828.88106 -1.0140502 -1.0000032 0.35684172 -2.3989891 -828.88106 0 1011800 -828.88106 -828.88106 -0.26342462 0.23698499 0.33444737 -1.3617062 -828.88106 0 1011900 -828.88106 -828.88106 -0.15902167 -0.41869678 0.059313577 -0.11768181 -828.88106 0 1012000 -828.88106 -828.88106 0.0038088215 -0.15574357 0.055384303 0.11178573 -828.88106 0 1012100 -828.88106 -828.88106 0.0032340463 0.068621788 0.031350841 -0.09027049 -828.88106 0 1012200 -828.88106 -828.88106 -2.577214e-05 -0.0003456827 -0.00026155497 0.00052992125 -828.88106 0 1012217 -828.88106 -828.88106 8.5217955e-05 0.00020913412 6.9392017e-05 -2.287227e-05 -828.88106 0 Loop time of 1.24484 on 1 procs for 821 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 = -828.847289622 -828.881062904 -828.881062904 Force two-norm initial, final = 7.09265 6.08354e-07 Force max component initial, final = 6.16998 2.45244e-07 Final line search alpha, max atom move = 1 2.45244e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90555 | 0.90555 | 0.90555 | 0.0 | 72.74 Neigh | 0.19059 | 0.19059 | 0.19059 | 0.0 | 15.31 Comm | 0.048137 | 0.048137 | 0.048137 | 0.0 | 3.87 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.06 Other | | 0.0997 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 213 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012217 -828.21212 -828.21212 2790.6908 1695.1731 -1095.9451 7772.8445 -828.21212 0 1012300 -828.2801 -828.2801 -88.774404 253.68765 -730.88158 210.87072 -828.2801 0 1012400 -828.28094 -828.28094 10.612914 51.278601 -8.2590545 -11.180805 -828.28094 0 1012500 -828.28095 -828.28095 -4.6871096 -1.6030028 -8.7036346 -3.7546913 -828.28095 0 1012600 -828.28095 -828.28095 -0.53975505 -0.795735 -0.19018435 -0.63334579 -828.28095 0 1012700 -828.28095 -828.28095 0.12140887 0.20546631 0.038823446 0.11993685 -828.28095 0 1012773 -828.28095 -828.28095 -0.035339167 -0.03742433 0.0016385025 -0.070231673 -828.28095 0 Loop time of 0.903609 on 1 procs for 556 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 = -828.212124191 -828.280954106 -828.280954106 Force two-norm initial, final = 9.80632 0.000121044 Force max component initial, final = 9.11589 8.23562e-05 Final line search alpha, max atom move = 1 8.23562e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61163 | 0.61163 | 0.61163 | 0.0 | 67.69 Neigh | 0.18743 | 0.18743 | 0.18743 | 0.0 | 20.74 Comm | 0.036293 | 0.036293 | 0.036293 | 0.0 | 4.02 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.05 Other | | 0.06768 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 208 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012773 -827.49548 -827.49548 3302.2552 1231.3211 -725.19173 9400.6363 -827.49548 0 1012800 -827.58339 -827.58339 135.4141 -837.05582 13.546795 1229.7513 -827.58339 0 1012900 -827.59009 -827.59009 -160.10794 -81.471797 -293.31125 -105.54078 -827.59009 0 1013000 -827.59032 -827.59032 10.887231 27.361333 4.0711599 1.2291986 -827.59032 0 1013100 -827.59034 -827.59034 -17.150171 -8.7948354 -29.271018 -13.384661 -827.59034 0 1013200 -827.59035 -827.59035 2.9170436 4.6568303 -2.9422322 7.0365326 -827.59035 0 1013300 -827.59035 -827.59035 -0.80038721 -1.607297 -0.79455924 0.00069459926 -827.59035 0 1013400 -827.59035 -827.59035 0.04506047 0.00064638951 0.11658312 0.017951904 -827.59035 0 1013500 -827.59035 -827.59035 5.2261304e-05 3.7961725e-05 9.2273233e-05 2.6548956e-05 -827.59035 0 1013600 -827.59035 -827.59035 -3.0411103e-06 -2.9595891e-06 -2.7259827e-06 -3.4377592e-06 -827.59035 0 1013629 -827.59035 -827.59035 1.4792861e-09 -3.3059244e-08 -4.4517285e-09 4.1948831e-08 -827.59035 0 Loop time of 1.32616 on 1 procs for 856 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 = -827.495484479 -827.590348252 -827.590348252 Force two-norm initial, final = 11.6221 1.17575e-10 Force max component initial, final = 11.0303 4.92149e-11 Final line search alpha, max atom move = 1 4.92149e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94168 | 0.94168 | 0.94168 | 0.0 | 71.01 Neigh | 0.2273 | 0.2273 | 0.2273 | 0.0 | 17.14 Comm | 0.052259 | 0.052259 | 0.052259 | 0.0 | 3.94 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.104 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 254 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013629 -826.77714 -826.77714 3489.242 796.67838 -433.52612 10104.574 -826.77714 0 1013700 -826.88048 -826.88048 -6.6514216 -81.648886 37.582775 24.111846 -826.88048 0 1013800 -826.8821 -826.8821 -53.567839 27.367884 -9.4893637 -178.58204 -826.8821 0 1013900 -826.88216 -826.88216 -6.0635273 -18.653734 5.5506164 -5.0874647 -826.88216 0 1014000 -826.88217 -826.88217 0.0040271459 -0.013724836 0.036215475 -0.010409201 -826.88217 0 1014100 -826.88217 -826.88217 -0.041878976 -0.090458109 0.01900503 -0.05418385 -826.88217 0 1014200 -826.88217 -826.88217 3.0482936e-05 2.0477408e-05 7.2444358e-05 -1.4729569e-06 -826.88217 0 1014300 -826.88217 -826.88217 4.7264132e-06 2.4027876e-06 -3.9253695e-07 1.2168989e-05 -826.88217 0 1014400 -826.88217 -826.88217 -4.1978558e-08 -1.0044854e-07 -3.3960814e-08 8.4736787e-09 -826.88217 0 1014500 -826.88217 -826.88217 7.4268474e-08 8.1164212e-08 6.9703742e-08 7.1937468e-08 -826.88217 0 1014521 -826.88217 -826.88217 5.1693536e-08 6.4523326e-08 4.9602974e-08 4.0954309e-08 -826.88217 0 Loop time of 1.32222 on 1 procs for 892 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 = -826.777140646 -826.882169533 -826.882169533 Force two-norm initial, final = 12.3933 1.35341e-10 Force max component initial, final = 11.8631 7.58097e-11 Final line search alpha, max atom move = 1 7.58097e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98036 | 0.98036 | 0.98036 | 0.0 | 74.14 Neigh | 0.1824 | 0.1824 | 0.1824 | 0.0 | 13.80 Comm | 0.050462 | 0.050462 | 0.050462 | 0.0 | 3.82 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.06 Other | | 0.1081 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 203 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014521 -826.10643 -826.10643 3310.1398 282.23711 -247.96433 9896.1467 -826.10643 0 1014600 -826.20434 -826.20434 19.526771 -71.783267 51.023552 79.340027 -826.20434 0 1014700 -826.20562 -826.20562 -14.373882 -3.4351328 -12.68589 -27.000624 -826.20562 0 1014800 -826.20567 -826.20567 -18.846417 -43.139117 11.651077 -25.051211 -826.20567 0 1014900 -826.20568 -826.20568 1.3240743 1.1411699 1.3233984 1.5076547 -826.20568 0 1015000 -826.20568 -826.20568 0.26033103 0.058978288 0.21410846 0.50790636 -826.20568 0 1015100 -826.20568 -826.20568 -0.51454972 -0.72564519 -0.38263315 -0.43537082 -826.20568 0 1015200 -826.20568 -826.20568 0.19880107 0.23286389 0.18971174 0.17382759 -826.20568 0 1015300 -826.20568 -826.20568 1.0298274e-05 -4.5513757e-05 4.6609284e-05 2.9799296e-05 -826.20568 0 1015400 -826.20568 -826.20568 -6.1745714e-07 -7.1346163e-07 -6.3995036e-07 -4.9895944e-07 -826.20568 0 1015454 -826.20568 -826.20568 4.7336466e-08 8.5798893e-08 -1.359127e-08 6.9801776e-08 -826.20568 0 Loop time of 1.40586 on 1 procs for 933 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 = -826.106433535 -826.205682622 -826.205682622 Force two-norm initial, final = 12.0981 1.65381e-10 Force max component initial, final = 11.6258 1.00871e-10 Final line search alpha, max atom move = 1 1.00871e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.028 | 1.028 | 1.028 | 0.0 | 73.13 Neigh | 0.20696 | 0.20696 | 0.20696 | 0.0 | 14.72 Comm | 0.055584 | 0.055584 | 0.055584 | 0.0 | 3.95 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.06 Other | | 0.1143 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 231 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015454 -825.50226 -825.50226 3051.8803 3.1009153 -126.33244 9278.8723 -825.50226 0 1015500 -825.58438 -825.58438 -125.83929 174.99614 -361.60291 -190.91112 -825.58438 0 1015600 -825.58827 -825.58827 -331.43747 -157.83391 -712.14391 -124.33458 -825.58827 0 1015700 -825.5884 -825.5884 -6.9217131 -23.10862 -7.2060494 9.54953 -825.5884 0 1015800 -825.58841 -825.58841 4.2214212 8.1202902 4.3229528 0.22102053 -825.58841 0 1015900 -825.58841 -825.58841 -0.87189869 -1.5311158 -1.2311561 0.14657585 -825.58841 0 1016000 -825.58841 -825.58841 -1.205868 -1.436711 -1.4320623 -0.74883057 -825.58841 0 1016100 -825.58841 -825.58841 0.57296267 0.49137811 0.47596672 0.75154317 -825.58841 0 1016200 -825.58841 -825.58841 0.63392267 0.37917518 0.3836248 1.138968 -825.58841 0 1016300 -825.58841 -825.58841 0.0024881882 0.0043474827 0.010285781 -0.0071686991 -825.58841 0 1016400 -825.58841 -825.58841 -0.00011315931 0.00064000648 -0.0001526545 -0.00082682991 -825.58841 0 1016500 -825.58841 -825.58841 0.00011369495 0.00015953541 5.7618518e-05 0.00012393093 -825.58841 0 1016565 -825.58841 -825.58841 2.0500552e-06 2.3771316e-06 1.3419788e-06 2.4310551e-06 -825.58841 0 Loop time of 1.59841 on 1 procs for 1111 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 = -825.502257528 -825.588409538 -825.588409538 Force two-norm initial, final = 11.3289 5.5486e-09 Force max component initial, final = 10.9076 2.85767e-09 Final line search alpha, max atom move = 1 2.85767e-09 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.222 | 1.222 | 1.222 | 0.0 | 76.45 Neigh | 0.17776 | 0.17776 | 0.17776 | 0.0 | 11.12 Comm | 0.060321 | 0.060321 | 0.060321 | 0.0 | 3.77 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.1372 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 197 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016565 -824.97307 -824.97307 2734.3055 -151.90647 -49.056672 8403.8798 -824.97307 0 1016600 -825.03931 -825.03931 -889.47391 -626.10672 -851.14604 -1191.169 -825.03931 0 1016700 -825.04306 -825.04306 43.663526 19.448816 59.92515 51.616612 -825.04306 0 1016800 -825.04339 -825.04339 9.2934755 3.9737822 8.4594298 15.447214 -825.04339 0 1016900 -825.0434 -825.0434 -33.085523 -41.660925 -9.0479127 -48.547731 -825.0434 0 1017000 -825.0434 -825.0434 -0.41251155 0.68764254 1.1633463 -3.0885235 -825.0434 0 1017100 -825.0434 -825.0434 0.16424264 0.059811585 0.18070949 0.25220684 -825.0434 0 1017200 -825.0434 -825.0434 0.063663583 0.098172152 0.0020526064 0.09076599 -825.0434 0 1017300 -825.0434 -825.0434 -0.00010024099 0.00027791988 0.00021029145 -0.00078893432 -825.0434 0 1017400 -825.0434 -825.0434 1.3089998e-07 9.2373758e-08 1.4444138e-07 1.5588481e-07 -825.0434 0 1017429 -825.0434 -825.0434 6.9952842e-08 3.4258298e-07 -9.5939453e-08 -3.6785004e-08 -825.0434 0 Loop time of 1.32731 on 1 procs for 864 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 = -824.973072875 -825.043399105 -825.043399105 Force two-norm initial, final = 10.2535 4.28744e-10 Force max component initial, final = 9.88508 4.03229e-10 Final line search alpha, max atom move = 1 4.03229e-10 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95691 | 0.95691 | 0.95691 | 0.0 | 72.09 Neigh | 0.211 | 0.211 | 0.211 | 0.0 | 15.90 Comm | 0.051794 | 0.051794 | 0.051794 | 0.0 | 3.90 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.1067 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 Neighbor list builds = 234 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017429 -825.04355 -825.04355 -0.67340456 -0.15954977 0.24527197 -2.1059359 -825.04355 0 1017492 -825.04355 -825.04355 0.0052473716 -0.0055953582 0.00088589538 0.020451578 -825.04355 0 Loop time of 0.080919 on 1 procs for 63 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 = -825.043549877 -825.043549883 -825.043549883 Force two-norm initial, final = 0.00259122 2.80712e-05 Force max component initial, final = 0.00247854 2.40701e-05 Final line search alpha, max atom move = 1 2.40701e-05 Iterations, force evaluations = 63 126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070479 | 0.070479 | 0.070479 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027432 | 0.0027432 | 0.0027432 | 0.0 | 3.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.07 Other | | 0.007644 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 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 : 1017492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017492 -824.52 -824.52 2366.4938 -261.91288 -13.844497 7375.2387 -824.52 0 1017500 -824.55656 -824.55656 -1497.5125 -2034.827 -3047.1961 589.48572 -824.55656 0 1017600 -824.574 -824.574 47.35452 62.955719 35.374947 43.732894 -824.574 0 1017700 -824.5741 -824.5741 -4.3766591 4.7748028 -26.706192 8.8014115 -824.5741 0 1017800 -824.5741 -824.5741 0.1166022 0.12831616 0.32266431 -0.10117386 -824.5741 0 1017825 -824.5741 -824.5741 -0.12086753 -0.10473137 -0.15730108 -0.10057013 -824.5741 0 Loop time of 0.539261 on 1 procs for 333 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 = -824.520001574 -824.574102994 -824.574102994 Force two-norm initial, final = 8.99699 0.00038619 Force max component initial, final = 8.68013 0.000185217 Final line search alpha, max atom move = 1 0.000185217 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36875 | 0.36875 | 0.36875 | 0.0 | 68.38 Neigh | 0.10798 | 0.10798 | 0.10798 | 0.0 | 20.02 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 4.00 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.05 Other | | 0.04061 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 120 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 : 1017825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017825 -824.13877 -824.13877 1984.4852 -337.20375 22.740197 6267.9192 -824.13877 0 1017900 -824.17706 -824.17706 -104.81605 143.35661 0.48051556 -458.28528 -824.17706 0 1018000 -824.17831 -824.17831 1.9370538 -9.5866566 13.367118 2.0307001 -824.17831 0 1018100 -824.17834 -824.17834 -3.9304632 -1.5031775 -4.7302391 -5.5579729 -824.17834 0 1018200 -824.17834 -824.17834 -0.13797546 0.4989118 -0.31913663 -0.59370156 -824.17834 0 1018300 -824.17834 -824.17834 -0.19587807 -0.22835263 -0.14156608 -0.21771551 -824.17834 0 1018400 -824.17834 -824.17834 -0.0034473957 -0.010973336 -0.037692866 0.038324015 -824.17834 0 1018500 -824.17834 -824.17834 -0.0014225751 -0.0018289967 -0.00051218347 -0.0019265452 -824.17834 0 1018600 -824.17834 -824.17834 -4.0560816e-06 -9.4197913e-06 -1.0683597e-05 7.9351438e-06 -824.17834 0 1018700 -824.17834 -824.17834 -2.8309853e-08 6.9230279e-08 1.6705725e-08 -1.7086556e-07 -824.17834 0 1018800 -824.17834 -824.17834 1.7976962e-08 2.6099786e-08 3.6737569e-08 -8.90647e-09 -824.17834 0 1018804 -824.17834 -824.17834 1.0847134e-08 4.5841567e-09 1.0094125e-08 1.7863119e-08 -824.17834 0 Loop time of 1.44639 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 = -824.138771492 -824.178340881 -824.178340881 Force two-norm initial, final = 7.65088 2.69926e-11 Force max component initial, final = 7.3807 2.10345e-11 Final line search alpha, max atom move = 1 2.10345e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0907 | 1.0907 | 1.0907 | 0.0 | 75.41 Neigh | 0.18191 | 0.18191 | 0.18191 | 0.0 | 12.58 Comm | 0.054217 | 0.054217 | 0.054217 | 0.0 | 3.75 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.06 Other | | 0.1186 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 202 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018804 -823.8252 -823.8252 1623.5462 -338.64467 17.131528 5192.1516 -823.8252 0 1018900 -823.85233 -823.85233 -51.2079 -233.19786 7.8251246 71.749032 -823.85233 0 1019000 -823.85263 -823.85263 1.2064538 2.2016175 -3.8190129 5.2367567 -823.85263 0 1019100 -823.85264 -823.85264 0.72195482 2.7122702 -6.0158031 5.4693974 -823.85264 0 1019200 -823.85264 -823.85264 0.35360438 0.18798322 0.31107521 0.56175471 -823.85264 0 1019300 -823.85264 -823.85264 0.24020188 0.24815967 0.052502912 0.41994304 -823.85264 0 1019400 -823.85264 -823.85264 0.23327757 0.25355038 0.19296388 0.25331844 -823.85264 0 1019500 -823.85264 -823.85264 0.15153669 0.12158648 0.17407248 0.15895112 -823.85264 0 1019600 -823.85264 -823.85264 -0.020737095 -0.00084388009 -0.031548007 -0.029819399 -823.85264 0 1019700 -823.85264 -823.85264 -0.01069943 0.0032854266 -0.019211996 -0.016171721 -823.85264 0 1019800 -823.85264 -823.85264 -0.00014642306 -0.00040915032 0.00014358185 -0.00017370072 -823.85264 0 1019900 -823.85264 -823.85264 2.9844632e-05 3.6799962e-05 3.6603453e-05 1.6130481e-05 -823.85264 0 1019994 -823.85264 -823.85264 -1.1055361e-08 -1.400805e-08 -1.6054097e-08 -3.1039355e-09 -823.85264 0 Loop time of 1.67055 on 1 procs for 1190 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 = -823.825198867 -823.852642524 -823.852642524 Force two-norm initial, final = 6.33994 3.43403e-11 Force max component initial, final = 6.11669 1.89192e-11 Final line search alpha, max atom move = 1 1.89192e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3142 | 1.3142 | 1.3142 | 0.0 | 78.67 Neigh | 0.15064 | 0.15064 | 0.15064 | 0.0 | 9.02 Comm | 0.061017 | 0.061017 | 0.061017 | 0.0 | 3.65 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.06 Other | | 0.1435 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019994 -823.57589 -823.57589 1257.7085 -359.50472 3.0305665 4129.5995 -823.57589 0 1020000 -823.5873 -823.5873 -194.91532 -152.80167 47.572445 -479.51673 -823.5873 0 1020100 -823.59345 -823.59345 -19.781894 -15.764295 -28.63584 -14.945548 -823.59345 0 1020200 -823.59353 -823.59353 -24.900423 13.853561 -48.900702 -39.654128 -823.59353 0 1020300 -823.59354 -823.59354 -0.49698818 0.37713455 -0.56826067 -1.2998384 -823.59354 0 1020400 -823.59354 -823.59354 -0.62035735 0.21991087 -1.2896046 -0.79137835 -823.59354 0 1020500 -823.59354 -823.59354 -0.043121329 -0.010725592 -0.053946736 -0.064691659 -823.59354 0 1020600 -823.59354 -823.59354 -0.0040510426 -0.003352614 -0.0059221402 -0.0028783737 -823.59354 0 1020700 -823.59354 -823.59354 0.00018695345 0.00019308509 0.00018604102 0.00018173423 -823.59354 0 1020798 -823.59354 -823.59354 1.5861564e-08 -3.1427642e-09 2.2005074e-08 2.8722381e-08 -823.59354 0 Loop time of 1.19005 on 1 procs for 804 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 = -823.575888364 -823.593536787 -823.593536787 Force two-norm initial, final = 5.0501 4.76869e-11 Force max component initial, final = 4.86679 3.38497e-11 Final line search alpha, max atom move = 1 3.38497e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88895 | 0.88895 | 0.88895 | 0.0 | 74.70 Neigh | 0.15809 | 0.15809 | 0.15809 | 0.0 | 13.28 Comm | 0.044924 | 0.044924 | 0.044924 | 0.0 | 3.77 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.09722 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 176 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 : 1020798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020798 -823.38683 -823.38683 968.74906 -249.8441 14.40688 3141.6844 -823.38683 0 1020800 -823.38751 -823.38751 74.668635 348.71801 320.67808 -445.39019 -823.38751 0 1020900 -823.39713 -823.39713 -39.507597 -92.633045 -84.352908 58.463161 -823.39713 0 1021000 -823.39715 -823.39715 4.6776147 0.83482628 -0.11729513 13.315313 -823.39715 0 1021100 -823.39715 -823.39715 -1.0010792 -1.0917188 -0.84368309 -1.0678358 -823.39715 0 1021200 -823.39715 -823.39715 -0.013282705 -0.02824192 -0.034094794 0.022488599 -823.39715 0 1021300 -823.39715 -823.39715 -0.0058213186 -0.0068471051 -0.0058174775 -0.0047993733 -823.39715 0 1021400 -823.39715 -823.39715 4.8574299e-07 -4.4176427e-06 -1.019722e-06 6.8945937e-06 -823.39715 0 1021500 -823.39715 -823.39715 -1.2345439e-08 3.3761343e-08 -2.7203078e-08 -4.3594582e-08 -823.39715 0 1021600 -823.39715 -823.39715 6.1150741e-08 -7.1815454e-09 8.1009465e-08 1.096243e-07 -823.39715 0 1021634 -823.39715 -823.39715 5.399519e-08 3.5249875e-08 2.61391e-08 1.005966e-07 -823.39715 0 Loop time of 1.20866 on 1 procs for 836 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 = -823.386825057 -823.397147698 -823.397147698 Force two-norm initial, final = 3.83841 1.31732e-10 Force max component initial, final = 3.70365 1.18591e-10 Final line search alpha, max atom move = 1 1.18591e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92332 | 0.92332 | 0.92332 | 0.0 | 76.39 Neigh | 0.13839 | 0.13839 | 0.13839 | 0.0 | 11.45 Comm | 0.045055 | 0.045055 | 0.045055 | 0.0 | 3.73 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.101 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021634 -823.25552 -823.25552 645.3736 -206.933 16.693273 2126.3605 -823.25552 0 1021700 -823.26033 -823.26033 -209.47089 -182.63518 -342.6514 -103.1261 -823.26033 0 1021800 -823.26049 -823.26049 -3.6402346 3.7857835 -6.8034021 -7.903085 -823.26049 0 1021900 -823.26049 -823.26049 -1.1334475 5.7441033 -9.483447 0.33900136 -823.26049 0 1022000 -823.26049 -823.26049 -0.017984214 -0.055165074 0.0063201292 -0.0051076964 -823.26049 0 1022100 -823.26049 -823.26049 -0.029573379 -0.06130291 0.039819216 -0.067236445 -823.26049 0 1022200 -823.26049 -823.26049 -0.0015381427 -0.019782571 -0.00077435793 0.015942501 -823.26049 0 1022300 -823.26049 -823.26049 0.00059989781 0.0044556296 -0.0027573473 0.00010141105 -823.26049 0 1022400 -823.26049 -823.26049 6.4231527e-06 8.7082106e-06 8.8406787e-06 1.7205687e-06 -823.26049 0 1022500 -823.26049 -823.26049 -1.0072232e-08 -2.3230509e-08 2.9494273e-08 -3.6480459e-08 -823.26049 0 1022571 -823.26049 -823.26049 -1.4577903e-07 -1.0027202e-07 -1.9864792e-07 -1.3841716e-07 -823.26049 0 Loop time of 1.32178 on 1 procs for 937 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 = -823.2555159 -823.260488874 -823.260488874 Force two-norm initial, final = 2.60491 3.49998e-10 Force max component initial, final = 2.50731 2.34272e-10 Final line search alpha, max atom move = 1 2.34272e-10 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0337 | 1.0337 | 1.0337 | 0.0 | 78.21 Neigh | 0.12581 | 0.12581 | 0.12581 | 0.0 | 9.52 Comm | 0.048418 | 0.048418 | 0.048418 | 0.0 | 3.66 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.06 Other | | 0.1129 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022571 -823.18041 -823.18041 363.99155 -132.46008 5.0541652 1219.3806 -823.18041 0 1022600 -823.18192 -823.18192 -8.0251805 -3.2687504 4.5931535 -25.399944 -823.18192 0 1022700 -823.18206 -823.18206 -9.3126344 -2.8056831 -22.55194 -2.5802801 -823.18206 0 1022800 -823.18206 -823.18206 -0.24166484 -0.67474725 0.50291413 -0.55316141 -823.18206 0 1022900 -823.18206 -823.18206 -0.12713568 -0.49071072 0.15845364 -0.04914997 -823.18206 0 1023000 -823.18206 -823.18206 8.8864694e-07 0.00035915828 0.00053141594 -0.00088790828 -823.18206 0 1023028 -823.18206 -823.18206 0.00088980126 0.00038042896 0.001209638 0.0010793369 -823.18206 0 Loop time of 0.638025 on 1 procs for 457 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 = -823.180411542 -823.18206102 -823.18206102 Force two-norm initial, final = 1.49506 2.45121e-06 Force max component initial, final = 1.43808 1.42671e-06 Final line search alpha, max atom move = 1 1.42671e-06 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50601 | 0.50601 | 0.50601 | 0.0 | 79.31 Neigh | 0.052659 | 0.052659 | 0.052659 | 0.0 | 8.25 Comm | 0.023225 | 0.023225 | 0.023225 | 0.0 | 3.64 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.06 Other | | 0.05566 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 1023028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023028 -823.15966 -823.15966 129.40668 18.269033 5.335293 364.61572 -823.15966 0 1023100 -823.15979 -823.15979 2.3716997 4.5890608 5.9997944 -3.4737563 -823.15979 0 1023200 -823.1598 -823.1598 0.045589637 0.98017773 0.42410993 -1.2675187 -823.1598 0 1023300 -823.1598 -823.1598 0.017381064 -0.028419363 0.14689957 -0.066337013 -823.1598 0 1023400 -823.1598 -823.1598 0.0028542888 -0.039793075 0.079516612 -0.03116067 -823.1598 0 1023500 -823.1598 -823.1598 0.00013146486 -2.1570979e-05 0.0018697961 -0.0014538306 -823.1598 0 1023600 -823.1598 -823.1598 0.00014165477 0.00021986527 0.00012766961 7.7429409e-05 -823.1598 0 1023700 -823.1598 -823.1598 1.4736688e-07 -1.1725056e-07 3.3281708e-08 5.2606949e-07 -823.1598 0 1023800 -823.1598 -823.1598 9.9394812e-08 9.650528e-08 3.3041303e-07 -1.2873388e-07 -823.1598 0 1023894 -823.1598 -823.1598 -1.5234475e-09 -1.1961914e-09 8.0397965e-09 -1.1413948e-08 -823.1598 0 Loop time of 1.17573 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.15965551 -823.159795892 -823.159795892 Force two-norm initial, final = 0.443739 1.8883e-11 Force max component initial, final = 0.430052 1.34624e-11 Final line search alpha, max atom move = 1 1.34624e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96408 | 0.96408 | 0.96408 | 0.0 | 82.00 Neigh | 0.063222 | 0.063222 | 0.063222 | 0.0 | 5.38 Comm | 0.04177 | 0.04177 | 0.04177 | 0.0 | 3.55 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.07 Other | | 0.1057 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 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 : 1023894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023894 -823.19317 -823.19317 -193.96259 21.385952 -56.305439 -546.96828 -823.19317 0 1023900 -823.19338 -823.19338 -22.021903 -26.640651 -29.049616 -10.375443 -823.19338 0 1024000 -823.19349 -823.19349 -1.3637067 2.869278 -1.0272519 -5.9331462 -823.19349 0 1024100 -823.19349 -823.19349 0.65790549 2.1237551 0.1306579 -0.28069656 -823.19349 0 1024200 -823.19349 -823.19349 0.98346087 1.3642825 0.30446325 1.2816368 -823.19349 0 1024300 -823.19349 -823.19349 -0.038666802 -0.021481933 -0.06585736 -0.028661113 -823.19349 0 1024400 -823.19349 -823.19349 -0.0012624297 -0.0037629286 0.0051963859 -0.0052207462 -823.19349 0 1024500 -823.19349 -823.19349 -0.00025027056 -0.0011826956 0.001853405 -0.001421521 -823.19349 0 1024600 -823.19349 -823.19349 -8.162062e-05 -7.6451477e-05 -7.0989859e-05 -9.7420523e-05 -823.19349 0 1024683 -823.19349 -823.19349 -1.677953e-07 -1.9579019e-07 -1.3023015e-07 -1.7736555e-07 -823.19349 0 Loop time of 1.11351 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.193167663 -823.193489814 -823.193489814 Force two-norm initial, final = 0.66861 5.01178e-10 Force max component initial, final = 0.645152 2.30924e-10 Final line search alpha, max atom move = 1 2.30924e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87815 | 0.87815 | 0.87815 | 0.0 | 78.86 Neigh | 0.099199 | 0.099199 | 0.099199 | 0.0 | 8.91 Comm | 0.040276 | 0.040276 | 0.040276 | 0.0 | 3.62 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.06 Other | | 0.09505 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024683 -823.28138 -823.28138 -415.27354 133.09465 -23.272109 -1355.6431 -823.28138 0 1024700 -823.28318 -823.28318 -168.25898 -227.13128 12.626385 -290.27204 -823.28318 0 1024800 -823.28351 -823.28351 7.2136239 14.873362 4.3540515 2.4134582 -823.28351 0 1024900 -823.28352 -823.28352 0.84288041 1.4076247 0.89902675 0.22198974 -823.28352 0 1025000 -823.28352 -823.28352 0.58068809 1.2982967 0.90944243 -0.46567488 -823.28352 0 1025100 -823.28352 -823.28352 0.5256797 0.61738168 0.67496612 0.28469131 -823.28352 0 1025200 -823.28352 -823.28352 -0.33479974 -0.42210765 -0.3643526 -0.21793898 -823.28352 0 1025280 -823.28352 -823.28352 0.061244173 0.01204107 0.17024696 0.0014444859 -823.28352 0 Loop time of 0.861 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.281380672 -823.283516548 -823.283516548 Force two-norm initial, final = 1.65999 0.000232264 Force max component initial, final = 1.59891 0.000200778 Final line search alpha, max atom move = 1 0.000200778 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66416 | 0.66416 | 0.66416 | 0.0 | 77.14 Neigh | 0.092655 | 0.092655 | 0.092655 | 0.0 | 10.76 Comm | 0.031631 | 0.031631 | 0.031631 | 0.0 | 3.67 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.06 Other | | 0.07192 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 102 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 : 1025280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025280 -823.42654 -823.42654 -680.86676 166.93911 -21.889266 -2187.6501 -823.42654 0 1025300 -823.43132 -823.43132 60.680614 124.10052 -58.404678 116.346 -823.43132 0 1025400 -823.43216 -823.43216 -27.339519 -32.923393 -68.634158 19.538994 -823.43216 0 1025500 -823.43219 -823.43219 -3.1486639 -2.012023 -5.6996976 -1.7342711 -823.43219 0 1025600 -823.43219 -823.43219 1.0372862 0.81997176 2.829044 -0.53715718 -823.43219 0 1025700 -823.43219 -823.43219 0.15073193 0.36734023 -0.18491955 0.26977513 -823.43219 0 1025800 -823.43219 -823.43219 0.11403984 0.094524235 0.16072689 0.086868387 -823.43219 0 1025900 -823.43219 -823.43219 0.013997746 0.0088914985 -0.016400932 0.049502673 -823.43219 0 1026000 -823.43219 -823.43219 0.0012170335 -0.0027141454 0.0045932698 0.0017719761 -823.43219 0 1026100 -823.43219 -823.43219 2.7766181e-07 7.8708124e-07 1.8905708e-07 -1.431529e-07 -823.43219 0 1026200 -823.43219 -823.43219 1.7085643e-07 3.2428487e-08 2.8128167e-07 1.9885913e-07 -823.43219 0 Loop time of 1.32122 on 1 procs for 920 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 = -823.426540765 -823.432189798 -823.432189798 Force two-norm initial, final = 2.67353 4.1563e-10 Force max component initial, final = 2.57993 3.31665e-10 Final line search alpha, max atom move = 1 3.31665e-10 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0218 | 1.0218 | 1.0218 | 0.0 | 77.34 Neigh | 0.13788 | 0.13788 | 0.13788 | 0.0 | 10.44 Comm | 0.048429 | 0.048429 | 0.048429 | 0.0 | 3.67 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.06 Other | | 0.1122 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026200 -823.6302 -823.6302 -933.84533 236.62117 -5.7827725 -3032.3744 -823.6302 0 1026300 -823.64105 -823.64105 88.273572 275.61613 -51.428316 40.632904 -823.64105 0 1026400 -823.64111 -823.64111 3.3523289 8.9807095 1.1439732 -0.067696028 -823.64111 0 1026500 -823.64112 -823.64112 -2.1805122 -8.4352871 -2.6510311 4.5447816 -823.64112 0 1026600 -823.64112 -823.64112 0.09469895 0.12127818 -0.0091445911 0.17196326 -823.64112 0 1026700 -823.64112 -823.64112 0.00045371776 0.0016371257 0.00090370102 -0.0011796734 -823.64112 0 1026800 -823.64112 -823.64112 0.00028541595 -0.0019451916 0.0005738088 0.0022276307 -823.64112 0 1026900 -823.64112 -823.64112 1.241306e-05 4.9957931e-05 6.1199468e-05 -7.3918218e-05 -823.64112 0 1026977 -823.64112 -823.64112 5.4916266e-08 7.1619934e-09 9.2661908e-08 6.4924897e-08 -823.64112 0 Loop time of 1.14112 on 1 procs for 777 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 = -823.630199509 -823.641116672 -823.641116672 Force two-norm initial, final = 3.70412 2.82665e-10 Force max component initial, final = 3.57547 1.09233e-10 Final line search alpha, max atom move = 1 1.09233e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86446 | 0.86446 | 0.86446 | 0.0 | 75.76 Neigh | 0.1389 | 0.1389 | 0.1389 | 0.0 | 12.17 Comm | 0.042611 | 0.042611 | 0.042611 | 0.0 | 3.73 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.09435 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59341 ave 59341 max 59341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59341 Ave neighs/atom = 511.56 Neighbor list builds = 153 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026977 -823.89533 -823.89533 -1194.135 271.85358 -7.3469208 -3846.9118 -823.89533 0 1027000 -823.91113 -823.91113 -263.00766 -658.09849 -124.34314 -6.5813376 -823.91113 0 1027100 -823.91321 -823.91321 -32.829833 -136.54626 -45.402806 83.459566 -823.91321 0 1027200 -823.91328 -823.91328 -5.1742933 0.66420548 -13.679717 -2.5073686 -823.91328 0 1027300 -823.91328 -823.91328 1.9907468 1.4420023 2.1760869 2.354151 -823.91328 0 1027400 -823.91328 -823.91328 1.0471382 0.41175775 2.2892363 0.44042057 -823.91328 0 1027500 -823.91328 -823.91328 0.16135851 0.030086806 0.33946735 0.11452136 -823.91328 0 1027600 -823.91328 -823.91328 0.048144587 0.089971346 -0.0028277979 0.057290214 -823.91328 0 1027700 -823.91328 -823.91328 -0.08583219 -0.067875156 -0.061823363 -0.12779805 -823.91328 0 1027800 -823.91328 -823.91328 -6.2100157e-06 3.9400781e-05 -0.00011258102 5.4550193e-05 -823.91328 0 1027900 -823.91328 -823.91328 -1.9879845e-08 -1.2136426e-06 1.2698135e-06 -1.1581036e-07 -823.91328 0 1027908 -823.91328 -823.91328 9.340432e-08 4.1742397e-09 1.2632279e-07 1.4971593e-07 -823.91328 0 Loop time of 1.34414 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.895327032 -823.913277594 -823.913277594 Force two-norm initial, final = 4.69736 9.24718e-10 Force max component initial, final = 4.53474 1.82353e-10 Final line search alpha, max atom move = 1 1.82353e-10 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0343 | 1.0343 | 1.0343 | 0.0 | 76.95 Neigh | 0.14662 | 0.14662 | 0.14662 | 0.0 | 10.91 Comm | 0.049638 | 0.049638 | 0.049638 | 0.0 | 3.69 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.06 Other | | 0.1126 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027908 -824.22577 -824.22577 -1440.4564 311.59073 3.6294473 -4636.5894 -824.22577 0 1028000 -824.2521 -824.2521 -126.13908 -46.446519 -129.18415 -202.78658 -824.2521 0 1028100 -824.25252 -824.25252 9.9386429 15.487517 -20.391456 34.719868 -824.25252 0 1028200 -824.25253 -824.25253 1.6507408 21.707751 -11.848998 -4.9065308 -824.25253 0 1028300 -824.25254 -824.25254 -1.3034361 -0.70385238 -2.3323061 -0.87414978 -824.25254 0 1028400 -824.25254 -824.25254 -0.99005983 -1.2619314 -1.5933667 -0.11488147 -824.25254 0 1028500 -824.25254 -824.25254 -0.71139623 -0.93411465 -1.1297585 -0.070315514 -824.25254 0 1028600 -824.25254 -824.25254 -0.3177949 -0.49764088 -0.1062007 -0.34954311 -824.25254 0 1028700 -824.25254 -824.25254 -0.0084257702 -0.019690872 -0.030798045 0.025211606 -824.25254 0 1028800 -824.25254 -824.25254 -0.0044513696 -0.0034897599 -0.0028547112 -0.0070096376 -824.25254 0 1028900 -824.25254 -824.25254 -1.4008359e-06 -1.239983e-06 -3.5591155e-06 5.9659089e-07 -824.25254 0 1028982 -824.25254 -824.25254 -4.4832635e-08 -1.2887548e-08 -6.6366146e-08 -5.524421e-08 -824.25254 0 Loop time of 1.5513 on 1 procs for 1074 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 = -824.22577493 -824.252535668 -824.252535668 Force two-norm initial, final = 5.66228 1.43036e-10 Force max component initial, final = 5.46384 7.81797e-11 Final line search alpha, max atom move = 1 7.81797e-11 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1917 | 1.1917 | 1.1917 | 0.0 | 76.82 Neigh | 0.17169 | 0.17169 | 0.17169 | 0.0 | 11.07 Comm | 0.05731 | 0.05731 | 0.05731 | 0.0 | 3.69 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.06 Other | | 0.1294 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59365 ave 59365 max 59365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59365 Ave neighs/atom = 511.767 Neighbor list builds = 190 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028982 -824.62543 -824.62543 -1722.9147 277.66737 -14.151248 -5432.2602 -824.62543 0 1029000 -824.65763 -824.65763 -1832.6315 -788.4941 -2117.7053 -2591.695 -824.65763 0 1029100 -824.66284 -824.66284 40.256008 142.24006 -60.77071 39.298676 -824.66284 0 1029200 -824.66292 -824.66292 12.128049 13.778457 8.4805908 14.1251 -824.66292 0 1029300 -824.66293 -824.66293 -2.1529999 -1.3224247 -2.9991119 -2.1374631 -824.66293 0 1029400 -824.66293 -824.66293 -0.022990067 0.19707315 -0.017553776 -0.24848958 -824.66293 0 1029500 -824.66293 -824.66293 -0.0081701568 -0.0078530432 -0.0064060327 -0.010251394 -824.66293 0 1029535 -824.66293 -824.66293 0.00055003861 0.00033958115 0.0014287338 -0.0001181991 -824.66293 0 Loop time of 0.887807 on 1 procs for 553 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 = -824.625425151 -824.66292732 -824.66292732 Force two-norm initial, final = 6.62904 1.9608e-06 Force max component initial, final = 6.39896 1.6823e-06 Final line search alpha, max atom move = 1 1.6823e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61794 | 0.61794 | 0.61794 | 0.0 | 69.60 Neigh | 0.16595 | 0.16595 | 0.16595 | 0.0 | 18.69 Comm | 0.035234 | 0.035234 | 0.035234 | 0.0 | 3.97 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.05 Other | | 0.06806 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59397 ave 59397 max 59397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59397 Ave neighs/atom = 512.043 Neighbor list builds = 182 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029535 -825.09739 -825.09739 -1991.6534 206.47065 9.6870191 -6191.1177 -825.09739 0 1029600 -825.14573 -825.14573 -77.704969 -47.29025 -101.80598 -84.01868 -825.14573 0 1029700 -825.1472 -825.1472 -5.7992807 14.483271 -34.528998 2.6478856 -825.1472 0 1029800 -825.14722 -825.14722 -10.229565 -21.149026 -21.336314 11.796643 -825.14722 0 1029900 -825.14722 -825.14722 1.2014211 0.73442244 0.71989097 2.14995 -825.14722 0 1030000 -825.14722 -825.14722 -0.17791974 -0.55596375 0.31628619 -0.29408165 -825.14722 0 1030100 -825.14722 -825.14722 -1.0836811 -0.4118896 -2.6988156 -0.14033801 -825.14722 0 1030200 -825.14722 -825.14722 -0.45515165 -0.57915701 0.46491727 -1.2512152 -825.14722 0 1030300 -825.14722 -825.14722 -0.043193143 0.07892501 -0.17974659 -0.028757843 -825.14722 0 1030400 -825.14722 -825.14722 0.0019337954 -0.017547493 -0.04693899 0.070287869 -825.14722 0 1030500 -825.14722 -825.14722 -0.032472045 -0.13963298 0.031279026 0.010937823 -825.14722 0 1030600 -825.14722 -825.14722 0.02349667 -0.0031730638 0.0029660587 0.070697016 -825.14722 0 1030700 -825.14722 -825.14722 -0.00019227402 0.00081235808 -0.0016154086 0.00022622847 -825.14722 0 1030800 -825.14722 -825.14722 -1.0088257e-07 1.6205018e-06 -1.1356703e-06 -7.8747918e-07 -825.14722 0 1030900 -825.14722 -825.14722 6.8766578e-08 1.8860176e-07 -1.7422358e-07 1.9192155e-07 -825.14722 0 1030925 -825.14722 -825.14722 -4.2433475e-09 -4.6038266e-09 -1.2704238e-08 4.5780222e-09 -825.14722 0 Loop time of 2.00051 on 1 procs for 1390 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 = -825.097392313 -825.147220284 -825.147220284 Force two-norm initial, final = 7.55155 3.97901e-11 Force max component initial, final = 7.2895 1.49512e-11 Final line search alpha, max atom move = 1 1.49512e-11 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.556 | 1.556 | 1.556 | 0.0 | 77.78 Neigh | 0.19945 | 0.19945 | 0.19945 | 0.0 | 9.97 Comm | 0.073524 | 0.073524 | 0.073524 | 0.0 | 3.68 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.02 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.06 Other | | 0.1701 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59466 ave 59466 max 59466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59466 Ave neighs/atom = 512.638 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030925 -825.64313 -825.64313 -2267.0829 91.315141 44.698224 -6937.2619 -825.64313 0 1031000 -825.70538 -825.70538 -284.10425 -463.58811 -82.510307 -306.21434 -825.70538 0 1031100 -825.70644 -825.70644 -10.488202 -7.8789318 -1.9290753 -21.656597 -825.70644 0 1031200 -825.70647 -825.70647 4.5147205 -1.7735619 7.9551931 7.3625304 -825.70647 0 1031300 -825.70647 -825.70647 2.1562474 2.6511607 5.1227955 -1.3052141 -825.70647 0 1031400 -825.70647 -825.70647 1.7452587 0.12922956 2.5318877 2.5746587 -825.70647 0 1031500 -825.70647 -825.70647 0.19710941 0.21023368 0.24721203 0.13388253 -825.70647 0 1031600 -825.70647 -825.70647 -0.017279461 -0.0076935325 0.054257936 -0.098402788 -825.70647 0 1031700 -825.70647 -825.70647 -0.004054084 -0.02231184 0.0097264332 0.0004231552 -825.70647 0 1031800 -825.70647 -825.70647 -1.9062247e-06 -1.8587242e-05 -2.8108886e-05 4.0977454e-05 -825.70647 0 1031900 -825.70647 -825.70647 1.1511208e-05 -1.2023529e-06 2.1251817e-05 1.4484161e-05 -825.70647 0 1032000 -825.70647 -825.70647 -1.415134e-07 -1.4300603e-07 -2.2884365e-07 -5.2690528e-08 -825.70647 0 1032100 -825.70647 -825.70647 -2.1161451e-07 -2.2640498e-07 -1.6467672e-07 -2.4376182e-07 -825.70647 0 1032200 -825.70647 -825.70647 -3.8598233e-08 -4.6463827e-08 -9.8212852e-08 2.8881981e-08 -825.70647 0 1032223 -825.70647 -825.70647 -7.4329409e-08 -2.315011e-08 -9.2092158e-08 -1.0774596e-07 -825.70647 0 Loop time of 1.84472 on 1 procs for 1298 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 = -825.643130234 -825.706473409 -825.706473409 Force two-norm initial, final = 8.45673 1.79713e-10 Force max component initial, final = 8.16374 1.26798e-10 Final line search alpha, max atom move = 1 1.26798e-10 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.453 | 1.453 | 1.453 | 0.0 | 78.77 Neigh | 0.16758 | 0.16758 | 0.16758 | 0.0 | 9.08 Comm | 0.066465 | 0.066465 | 0.066465 | 0.0 | 3.60 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.01 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.06 Other | | 0.1563 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59490 Ave neighs/atom = 512.845 Neighbor list builds = 184 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032223 -826.25975 -826.25975 -2492.3376 -98.044805 85.138846 -7464.1068 -826.25975 0 1032300 -826.33428 -826.33428 -497.73571 -99.702983 -116.93467 -1276.5695 -826.33428 0 1032400 -826.33563 -826.33563 -2.4945102 -3.8654688 0.31346132 -3.9315231 -826.33563 0 1032500 -826.33566 -826.33566 1.8373195 2.0496783 1.3684753 2.0938049 -826.33566 0 1032600 -826.33567 -826.33567 -5.0961941 -9.6888307 -4.1794943 -1.4202573 -826.33567 0 1032700 -826.33567 -826.33567 0.028443197 0.12712468 -0.046218644 0.00442356 -826.33567 0 1032800 -826.33567 -826.33567 -0.028833411 -0.011163964 -0.03476429 -0.04057198 -826.33567 0 1032900 -826.33567 -826.33567 -0.0015440704 0.0045274932 -0.0037780628 -0.0053816417 -826.33567 0 1033000 -826.33567 -826.33567 -4.4440581e-08 1.7046149e-05 -8.2099562e-06 -8.9695144e-06 -826.33567 0 1033100 -826.33567 -826.33567 -1.1883294e-07 -1.5756397e-07 -1.5254985e-07 -4.6384993e-08 -826.33567 0 1033127 -826.33567 -826.33567 8.0814685e-09 1.3200342e-08 -4.0935992e-09 1.5137663e-08 -826.33567 0 Loop time of 1.35281 on 1 procs for 904 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 = -826.259747945 -826.335670297 -826.335670297 Force two-norm initial, final = 9.10754 3.62473e-11 Force max component initial, final = 8.77859 1.78042e-11 Final line search alpha, max atom move = 1 1.78042e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 74.98 Neigh | 0.17763 | 0.17763 | 0.17763 | 0.0 | 13.13 Comm | 0.050185 | 0.050185 | 0.050185 | 0.0 | 3.71 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.06 Other | | 0.1097 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 194 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033127 -826.9343 -826.9343 -2634.2645 -306.37185 207.50747 -7803.9291 -826.9343 0 1033200 -827.01659 -827.01659 -8.7723051 -212.01148 -154.87644 340.571 -827.01659 0 1033300 -827.01945 -827.01945 0.50423511 20.817316 -7.7831632 -11.521448 -827.01945 0 1033400 -827.0195 -827.0195 -2.4198055 -3.7565101 4.182281 -7.6851874 -827.0195 0 1033500 -827.0195 -827.0195 -1.0661911 -0.72153318 -1.4638303 -1.0132097 -827.0195 0 1033600 -827.01951 -827.01951 0.2198316 0.55186859 -0.92990783 1.037534 -827.01951 0 1033700 -827.01951 -827.01951 0.45584792 0.61053651 0.54446162 0.21254563 -827.01951 0 1033800 -827.01951 -827.01951 0.1524923 0.23297887 -0.28859985 0.51309789 -827.01951 0 1033900 -827.01951 -827.01951 -0.0055634504 -0.0050998778 0.0023794562 -0.01396993 -827.01951 0 1034000 -827.01951 -827.01951 -6.678821e-05 -0.00045234248 -8.7872613e-05 0.00033985046 -827.01951 0 1034100 -827.01951 -827.01951 -2.1200759e-05 8.6740232e-06 -0.00017020485 9.792855e-05 -827.01951 0 1034200 -827.01951 -827.01951 -6.9342889e-08 -9.6705543e-08 -7.3345016e-08 -3.7978108e-08 -827.01951 0 1034279 -827.01951 -827.01951 -3.1741442e-08 -1.0743842e-07 2.8427905e-08 -1.6213812e-08 -827.01951 0 Loop time of 1.73061 on 1 procs for 1152 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 = -826.934296842 -827.019505131 -827.019505131 Force two-norm initial, final = 9.53734 2.37443e-10 Force max component initial, final = 9.17253 1.26185e-10 Final line search alpha, max atom move = 1 1.26185e-10 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 74.68 Neigh | 0.23313 | 0.23313 | 0.23313 | 0.0 | 13.47 Comm | 0.064748 | 0.064748 | 0.064748 | 0.0 | 3.74 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.06 Other | | 0.1391 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 256 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034279 -827.63853 -827.63853 -2687.2641 -627.02279 371.72932 -7806.4987 -827.63853 0 1034300 -827.71502 -827.71502 -374.45878 -631.63593 -628.29247 136.55206 -827.71502 0 1034400 -827.72525 -827.72525 17.878144 50.776399 -78.243258 81.101291 -827.72525 0 1034500 -827.72596 -827.72596 22.578111 76.672681 9.6018139 -18.540162 -827.72596 0 1034600 -827.72602 -827.72602 2.3657226 2.3739219 -1.8626706 6.5859165 -827.72602 0 1034700 -827.72603 -827.72603 -3.9084664 -5.2170503 -0.62994836 -5.8784004 -827.72603 0 1034800 -827.72603 -827.72603 0.0099411234 -1.6112775 0.69035808 0.95074278 -827.72603 0 1034900 -827.72603 -827.72603 0.28551225 0.28725132 0.16338912 0.4058963 -827.72603 0 1035000 -827.72603 -827.72603 0.18706641 0.24562303 0.16017654 0.15539966 -827.72603 0 1035100 -827.72603 -827.72603 0.093195694 0.22730327 0.036048784 0.016235025 -827.72603 0 1035130 -827.72603 -827.72603 0.0051316521 0.0019390411 0.0086082662 0.004847649 -827.72603 0 Loop time of 1.33325 on 1 procs for 851 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.638529294 -827.726026218 -827.726026218 Force two-norm initial, final = 9.57564 1.47936e-05 Force max component initial, final = 9.1697 1.01053e-05 Final line search alpha, max atom move = 1 1.01053e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95529 | 0.95529 | 0.95529 | 0.0 | 71.65 Neigh | 0.2228 | 0.2228 | 0.2228 | 0.0 | 16.71 Comm | 0.051036 | 0.051036 | 0.051036 | 0.0 | 3.83 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.1032 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 245 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035130 -828.32385 -828.32385 -2562.0645 -1016.6363 620.15822 -7289.7153 -828.32385 0 1035200 -828.39892 -828.39892 35.108272 353.17028 -506.36767 258.52221 -828.39892 0 1035300 -828.40097 -828.40097 2.1875225 44.826266 -57.882301 19.618602 -828.40097 0 1035400 -828.40105 -828.40105 14.172786 2.0255634 17.61976 22.873034 -828.40105 0 1035500 -828.40106 -828.40106 -1.7655141 -5.5604643 -4.9355701 5.199492 -828.40106 0 1035600 -828.40107 -828.40107 -10.386848 -11.582386 -22.689395 3.1112373 -828.40107 0 1035700 -828.40107 -828.40107 -0.35774332 -0.43664839 -0.17702152 -0.45956003 -828.40107 0 1035800 -828.40107 -828.40107 -0.030378649 -0.55474976 0.31024159 0.15337222 -828.40107 0 1035900 -828.40107 -828.40107 -0.042656854 -0.032608022 -0.048270045 -0.047092496 -828.40107 0 1036000 -828.40107 -828.40107 0.00093304674 0.00095293958 0.0005418449 0.0013043557 -828.40107 0 1036100 -828.40107 -828.40107 -2.1940567e-05 -2.1294423e-05 -1.8013025e-05 -2.6514254e-05 -828.40107 0 1036200 -828.40107 -828.40107 1.8478217e-07 4.9383759e-09 2.1138699e-07 3.3802115e-07 -828.40107 0 1036290 -828.40107 -828.40107 6.6607848e-08 5.1946751e-07 4.8115341e-08 -3.677593e-07 -828.40107 0 Loop time of 1.843 on 1 procs for 1160 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 = -828.323851435 -828.401067455 -828.401067455 Force two-norm initial, final = 9.02189 7.64517e-10 Force max component initial, final = 8.55726 6.09402e-10 Final line search alpha, max atom move = 1 6.09402e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3596 | 1.3596 | 1.3596 | 0.0 | 73.77 Neigh | 0.27386 | 0.27386 | 0.27386 | 0.0 | 14.86 Comm | 0.067653 | 0.067653 | 0.067653 | 0.0 | 3.67 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.05 Other | | 0.1406 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 301 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036290 -828.91515 -828.91515 -2219.0974 -1450.6365 944.20772 -6150.8632 -828.91515 0 1036300 -828.95488 -828.95488 -4101.8719 -2907.1849 -1916.9646 -7481.4661 -828.95488 0 1036400 -828.96874 -828.96874 93.343618 255.12887 -26.478644 51.380628 -828.96874 0 1036500 -828.96932 -828.96932 28.344566 13.112771 43.269514 28.651415 -828.96932 0 1036600 -828.96933 -828.96933 -1.3611926 6.6771916 -4.6901551 -6.0706141 -828.96933 0 1036700 -828.96934 -828.96934 0.64898681 0.67261326 1.082906 0.19144121 -828.96934 0 1036800 -828.96934 -828.96934 -0.77040307 -0.83691873 -0.58618305 -0.88810745 -828.96934 0 1036900 -828.96934 -828.96934 0.066628675 0.039965682 0.027302204 0.13261814 -828.96934 0 1036933 -828.96934 -828.96934 -0.16111969 -0.16991588 -0.2246644 -0.088778798 -828.96934 0 Loop time of 1.03902 on 1 procs for 643 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 = -828.91515479 -828.969336776 -828.969336776 Force two-norm initial, final = 7.78883 0.000399737 Force max component initial, final = 7.2163 0.000263425 Final line search alpha, max atom move = 1 0.000263425 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72539 | 0.72539 | 0.72539 | 0.0 | 69.81 Neigh | 0.19424 | 0.19424 | 0.19424 | 0.0 | 18.69 Comm | 0.040215 | 0.040215 | 0.040215 | 0.0 | 3.87 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.05 Other | | 0.07849 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 212 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1036933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036933 -829.32911 -829.32911 -1579.7871 -1916.4275 1366.6572 -4189.5909 -829.32911 0 1037000 -829.35327 -829.35327 -58.390536 -64.08359 -3.710003 -107.37801 -829.35327 0 1037100 -829.35411 -829.35411 2.7970296 -7.7778373 17.224918 -1.0559922 -829.35411 0 1037200 -829.35411 -829.35411 -0.47569769 -3.1421658 -0.25603924 1.9711119 -829.35411 0 1037300 -829.35411 -829.35411 0.1716926 -0.11135116 -0.010605515 0.63703449 -829.35411 0 1037400 -829.35412 -829.35412 -0.16102394 -0.87649252 1.5255487 -1.132128 -829.35412 0 1037500 -829.35412 -829.35412 -0.3239402 -0.11641151 -0.42283949 -0.4325696 -829.35412 0 1037600 -829.35412 -829.35412 -0.024691324 -0.077293373 0.030170676 -0.026951274 -829.35412 0 1037700 -829.35412 -829.35412 1.0321072e-05 -0.00015057498 -3.5043925e-07 0.00018188863 -829.35412 0 1037800 -829.35412 -829.35412 1.763555e-09 1.6012749e-08 1.0908249e-07 -1.1980458e-07 -829.35412 0 1037900 -829.35412 -829.35412 -3.6765477e-08 -3.0975716e-08 -9.0730454e-08 1.1409738e-08 -829.35412 0 1037961 -829.35412 -829.35412 -6.4259342e-09 -3.5558854e-08 -9.6095586e-09 2.589061e-08 -829.35412 0 Loop time of 1.55674 on 1 procs for 1028 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 = -829.329112114 -829.354115567 -829.354115567 Force two-norm initial, final = 5.82116 8.74857e-11 Force max component initial, final = 4.91307 4.16927e-11 Final line search alpha, max atom move = 1 4.16927e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 79.10 Neigh | 0.14396 | 0.14396 | 0.14396 | 0.0 | 9.25 Comm | 0.054013 | 0.054013 | 0.054013 | 0.0 | 3.47 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.1263 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 156 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037961 -829.50749 -829.50749 -640.91263 -1983.8448 1783.393 -1722.2861 -829.50749 0 1038000 -829.51194 -829.51194 37.988775 -12.846096 60.243074 66.569348 -829.51194 0 1038100 -829.51217 -829.51217 -4.6426256 -7.6418195 2.3812855 -8.6673427 -829.51217 0 1038200 -829.51217 -829.51217 -1.5939666 -2.1259839 0.3169641 -2.97288 -829.51217 0 1038300 -829.51217 -829.51217 -0.3051013 -0.49265972 -0.20649893 -0.21614525 -829.51217 0 1038400 -829.51217 -829.51217 -0.13082205 -0.15355586 -0.13173016 -0.10718012 -829.51217 0 1038500 -829.51217 -829.51217 0.14635198 0.27129694 0.1924689 -0.02470991 -829.51217 0 1038600 -829.51217 -829.51217 -0.0027668507 0.082355599 -0.047548035 -0.043108116 -829.51217 0 1038700 -829.51217 -829.51217 -0.00052105916 -0.00020089313 0.00039934674 -0.0017616311 -829.51217 0 1038800 -829.51217 -829.51217 -6.4299512e-05 -1.9945003e-05 -0.00017700296 4.0494224e-06 -829.51217 0 1038869 -829.51217 -829.51217 2.4119009e-06 9.9408826e-06 -4.8697679e-06 2.1645881e-06 -829.51217 0 Loop time of 1.30635 on 1 procs for 908 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 = -829.507492736 -829.512173554 -829.512173554 Force two-norm initial, final = 3.77262 1.32951e-08 Force max component initial, final = 2.32573 1.16554e-08 Final line search alpha, max atom move = 1 1.16554e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0172 | 1.0172 | 1.0172 | 0.0 | 77.87 Neigh | 0.11225 | 0.11225 | 0.11225 | 0.0 | 8.59 Comm | 0.046711 | 0.046711 | 0.046711 | 0.0 | 3.58 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.1292 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60066 ave 60066 max 60066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60066 Ave neighs/atom = 517.81 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038869 -829.45921 -829.45921 221.78008 -1975.5422 2052.291 588.59142 -829.45921 0 1038900 -829.46027 -829.46027 -10.692199 -42.314697 -7.8367401 18.074841 -829.46027 0 1039000 -829.46031 -829.46031 5.3410959 11.020477 3.8417267 1.1610841 -829.46031 0 1039100 -829.46031 -829.46031 -0.31281168 -0.80704954 -1.1876983 1.0563128 -829.46031 0 1039200 -829.46031 -829.46031 0.12171322 -0.01739708 0.99609091 -0.61355417 -829.46031 0 1039300 -829.46031 -829.46031 -0.0014989383 0.01213792 -0.015792737 -0.00084199781 -829.46031 0 1039400 -829.46031 -829.46031 -0.01622117 -0.015848123 -0.0098868614 -0.022928524 -829.46031 0 1039500 -829.46031 -829.46031 -0.00030712897 -0.0038665544 0.0032520759 -0.00030690837 -829.46031 0 1039600 -829.46031 -829.46031 6.5540873e-07 -1.931546e-05 1.9178856e-05 2.102831e-06 -829.46031 0 1039679 -829.46031 -829.46031 -4.0956034e-07 -3.452175e-07 -4.2057314e-07 -4.6289036e-07 -829.46031 0 Loop time of 1.12001 on 1 procs for 810 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 = -829.459214007 -829.460311963 -829.460311963 Force two-norm initial, final = 3.41617 9.84627e-10 Force max component initial, final = 2.40569 5.42592e-10 Final line search alpha, max atom move = 1 5.42592e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90935 | 0.90935 | 0.90935 | 0.0 | 81.19 Neigh | 0.071551 | 0.071551 | 0.071551 | 0.0 | 6.39 Comm | 0.03966 | 0.03966 | 0.03966 | 0.0 | 3.54 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.06 Other | | 0.09862 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039679 -829.25443 -829.25443 870.91088 -1786.9553 2115.7411 2283.9468 -829.25443 0 1039700 -829.26092 -829.26092 -434.14295 -565.0505 -754.02056 16.64221 -829.26092 0 1039800 -829.26162 -829.26162 29.974842 -8.7409142 -83.40969 182.07513 -829.26162 0 1039900 -829.26166 -829.26166 -5.1841321 -19.395021 -2.1772414 6.0198658 -829.26166 0 1040000 -829.26166 -829.26166 -0.37518751 -0.1070438 -0.6898752 -0.32864352 -829.26166 0 1040100 -829.26166 -829.26166 0.30165425 0.68052355 0.53986769 -0.31542848 -829.26166 0 1040200 -829.26166 -829.26166 0.20167353 0.22729911 -0.054554091 0.43227556 -829.26166 0 1040300 -829.26166 -829.26166 0.24324009 0.48332887 0.35481661 -0.1084252 -829.26166 0 1040400 -829.26166 -829.26166 -0.18330368 -0.20941008 -0.18058644 -0.15991454 -829.26166 0 1040500 -829.26166 -829.26166 0.0034829396 0.064685766 0.00374375 -0.057980698 -829.26166 0 1040600 -829.26166 -829.26166 -0.00010199199 -0.00012314768 -0.00032544051 0.00014261224 -829.26166 0 1040700 -829.26166 -829.26166 1.232654e-05 1.8225219e-05 2.5279953e-05 -6.5255529e-06 -829.26166 0 1040800 -829.26166 -829.26166 -1.7265145e-07 -1.6946389e-07 -1.3830805e-07 -2.1018242e-07 -829.26166 0 1040855 -829.26166 -829.26166 -5.8478854e-08 -6.7776517e-09 -1.8576635e-07 1.710744e-08 -829.26166 0 Loop time of 1.693 on 1 procs for 1176 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 = -829.254430195 -829.261659448 -829.261659448 Force two-norm initial, final = 4.28622 2.24134e-10 Force max component initial, final = 2.67734 2.17749e-10 Final line search alpha, max atom move = 1 2.17749e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3197 | 1.3197 | 1.3197 | 0.0 | 77.95 Neigh | 0.16489 | 0.16489 | 0.16489 | 0.0 | 9.74 Comm | 0.064939 | 0.064939 | 0.064939 | 0.0 | 3.84 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.07 Other | | 0.1422 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 182 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040855 -828.97806 -828.97806 1253.4457 -1456.6994 1997.2729 3219.7637 -828.97806 0 1040900 -828.99053 -828.99053 145.5678 -342.90721 -22.734092 802.3447 -828.99053 0 1041000 -828.99112 -828.99112 10.55123 67.172536 13.113837 -48.632684 -828.99112 0 1041100 -828.99117 -828.99117 -0.49297465 0.19806442 -1.2909812 -0.38600717 -828.99117 0 1041200 -828.99117 -828.99117 0.95209072 4.1598078 0.20338409 -1.5069197 -828.99117 0 1041300 -828.99117 -828.99117 0.0059386063 0.032914162 -0.050835854 0.035737511 -828.99117 0 1041400 -828.99117 -828.99117 -0.017427368 -0.018649095 -0.019452088 -0.014180923 -828.99117 0 1041500 -828.99117 -828.99117 0.00048182837 0.00051847303 0.00048501406 0.00044199802 -828.99117 0 1041592 -828.99117 -828.99117 1.4828608e-06 4.1857996e-06 -1.4925888e-06 1.7553716e-06 -828.99117 0 Loop time of 1.13114 on 1 procs for 737 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 = -828.978060229 -828.991173358 -828.991173358 Force two-norm initial, final = 4.89094 5.98639e-09 Force max component initial, final = 3.7749 4.90956e-09 Final line search alpha, max atom move = 1 4.90956e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82443 | 0.82443 | 0.82443 | 0.0 | 72.89 Neigh | 0.17326 | 0.17326 | 0.17326 | 0.0 | 15.32 Comm | 0.042863 | 0.042863 | 0.042863 | 0.0 | 3.79 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.05 Other | | 0.08982 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041592 -828.69549 -828.69549 1352.2975 -1188.3643 1761.8247 3483.4322 -828.69549 0 1041600 -828.7053 -828.7053 -631.71694 -87.170906 -783.95784 -1024.0221 -828.7053 0 1041700 -828.70981 -828.70981 23.602251 82.854438 -74.241722 62.194039 -828.70981 0 1041800 -828.70985 -828.70985 1.689159 1.7220376 1.0506627 2.2947765 -828.70985 0 1041900 -828.70985 -828.70985 -2.7029402 -6.0520098 -5.8020622 3.7452515 -828.70985 0 1042000 -828.70985 -828.70985 -0.19394702 -0.024871584 -0.31252698 -0.24444249 -828.70985 0 1042047 -828.70985 -828.70985 -0.010523971 0.16715722 0.030588905 -0.22931804 -828.70985 0 Loop time of 0.720127 on 1 procs for 455 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 = -828.695487413 -828.709848731 -828.709848731 Force two-norm initial, final = 4.92926 0.000389927 Force max component initial, final = 4.08492 0.000268901 Final line search alpha, max atom move = 1 0.000268901 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50854 | 0.50854 | 0.50854 | 0.0 | 70.62 Neigh | 0.12771 | 0.12771 | 0.12771 | 0.0 | 17.73 Comm | 0.02808 | 0.02808 | 0.02808 | 0.0 | 3.90 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.05 Other | | 0.05532 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 140 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 : 1042047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042047 -828.44559 -828.44559 1160.0603 -948.17139 1391.5472 3036.8052 -828.44559 0 1042100 -828.45664 -828.45664 -9.6676611 -35.430862 28.63902 -22.211142 -828.45664 0 1042200 -828.45698 -828.45698 18.929889 24.980255 6.324308 25.485104 -828.45698 0 1042300 -828.45699 -828.45699 0.41855307 2.625628 -0.11493587 -1.2550329 -828.45699 0 1042400 -828.45699 -828.45699 0.3871731 2.168526 -0.77825118 -0.22875555 -828.45699 0 1042500 -828.45699 -828.45699 0.54331159 0.28860179 0.91979768 0.42153531 -828.45699 0 1042600 -828.45699 -828.45699 -0.015906357 0.0029373248 -0.016434533 -0.034221862 -828.45699 0 1042700 -828.45699 -828.45699 0.0002332936 0.00028326781 8.7899895e-05 0.0003287131 -828.45699 0 1042800 -828.45699 -828.45699 -1.3638819e-07 -4.2785442e-07 7.0927192e-09 1.1597137e-08 -828.45699 0 1042900 -828.45699 -828.45699 9.432427e-08 6.678943e-08 8.254987e-08 1.3363351e-07 -828.45699 0 1042963 -828.45699 -828.45699 -4.3615243e-09 1.095805e-08 -3.35222e-08 9.4795775e-09 -828.45699 0 Loop time of 1.31274 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.445589667 -828.456988337 -828.456988337 Force two-norm initial, final = 4.20841 4.68744e-11 Force max component initial, final = 3.56201 3.93254e-11 Final line search alpha, max atom move = 1 3.93254e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 77.80 Neigh | 0.13215 | 0.13215 | 0.13215 | 0.0 | 10.07 Comm | 0.048035 | 0.048035 | 0.048035 | 0.0 | 3.66 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.06 Other | | 0.1103 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 146 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 : 1042963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042963 -828.2488 -828.2488 925.03498 -677.3006 1032.3591 2420.0464 -828.2488 0 1043000 -828.25556 -828.25556 -14.360122 -50.630294 -12.683219 20.233145 -828.25556 0 1043100 -828.256 -828.256 -14.494458 13.584368 -25.181861 -31.885882 -828.256 0 1043200 -828.256 -828.256 5.7139529 2.0483003 16.449366 -1.355808 -828.256 0 1043300 -828.25601 -828.25601 0.29054835 -0.75956758 0.82475836 0.80645428 -828.25601 0 1043400 -828.25601 -828.25601 -0.48263542 -1.2404596 -0.50209184 0.29464513 -828.25601 0 1043500 -828.25601 -828.25601 -0.033060362 -0.014081326 0.029963679 -0.11506344 -828.25601 0 1043600 -828.25601 -828.25601 0.030875088 0.028042936 0.020493923 0.044088404 -828.25601 0 1043626 -828.25601 -828.25601 -0.0065770771 0.0029148947 0.013080354 -0.03572648 -828.25601 0 Loop time of 0.978952 on 1 procs for 663 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 = -828.248798985 -828.256005617 -828.256005617 Force two-norm initial, final = 3.29561 6.77352e-05 Force max component initial, final = 2.83918 4.19129e-05 Final line search alpha, max atom move = 1 4.19129e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73911 | 0.73911 | 0.73911 | 0.0 | 75.50 Neigh | 0.12245 | 0.12245 | 0.12245 | 0.0 | 12.51 Comm | 0.036291 | 0.036291 | 0.036291 | 0.0 | 3.71 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.06 Other | | 0.08037 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043626 -828.11685 -828.11685 623.6475 -414.30322 654.87481 1630.3709 -828.11685 0 1043700 -828.12009 -828.12009 -33.108852 -64.432548 -26.026542 -8.8674678 -828.12009 0 1043800 -828.12015 -828.12015 1.5294958 -1.8908665 2.0950526 4.3843012 -828.12015 0 1043900 -828.12015 -828.12015 0.23733756 -2.7744645 0.28566126 3.200816 -828.12015 0 1044000 -828.12015 -828.12015 0.12211481 -0.29160272 0.68107021 -0.023123058 -828.12015 0 1044100 -828.12015 -828.12015 -0.1980648 -0.31802729 -0.072332667 -0.20383444 -828.12015 0 1044200 -828.12015 -828.12015 -0.18253765 -0.15431093 -0.32337123 -0.069930789 -828.12015 0 1044300 -828.12015 -828.12015 -0.11241505 -0.1519275 0.088161712 -0.27347936 -828.12015 0 1044400 -828.12015 -828.12015 -0.058825731 -0.090579111 -0.018021602 -0.067876481 -828.12015 0 1044500 -828.12015 -828.12015 -2.6202114e-05 -3.0576131e-05 -2.502765e-05 -2.3002561e-05 -828.12015 0 1044600 -828.12015 -828.12015 -5.0890349e-07 -4.264468e-07 -7.110306e-07 -3.8923307e-07 -828.12015 0 1044700 -828.12015 -828.12015 1.7522004e-07 -8.7806366e-08 2.2977729e-07 3.8368918e-07 -828.12015 0 1044793 -828.12015 -828.12015 -5.7052371e-08 -6.2851031e-08 -6.2294171e-08 -4.6011911e-08 -828.12015 0 Loop time of 1.61719 on 1 procs for 1167 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 = -828.116845712 -828.120154285 -828.120154285 Force two-norm initial, final = 2.19184 1.19121e-10 Force max component initial, final = 1.91306 7.37601e-11 Final line search alpha, max atom move = 1 7.37601e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3033 | 1.3033 | 1.3033 | 0.0 | 80.59 Neigh | 0.1121 | 0.1121 | 0.1121 | 0.0 | 6.93 Comm | 0.058054 | 0.058054 | 0.058054 | 0.0 | 3.59 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.06 Other | | 0.1425 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 122 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044793 -828.05517 -828.05517 278.36362 -219.89777 295.50522 759.48342 -828.05517 0 1044800 -828.05567 -828.05567 69.322211 55.288522 60.132655 92.545456 -828.05567 0 1044900 -828.05591 -828.05591 1.7099939 2.0565841 2.1734514 0.89994623 -828.05591 0 1045000 -828.05592 -828.05592 0.45564882 0.77493507 1.2414962 -0.64948478 -828.05592 0 1045100 -828.05592 -828.05592 0.064879923 0.41805968 -0.46032282 0.23690291 -828.05592 0 1045200 -828.05592 -828.05592 -0.06983129 0.036880232 -0.045329588 -0.20104451 -828.05592 0 1045220 -828.05592 -828.05592 -0.015387663 -0.020466881 -0.0090166593 -0.01667945 -828.05592 0 Loop time of 0.637622 on 1 procs for 427 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 = -828.055172687 -828.055915379 -828.055915379 Force two-norm initial, final = 1.02572 3.36011e-05 Force max component initial, final = 0.891275 2.40202e-05 Final line search alpha, max atom move = 1 2.40202e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47563 | 0.47563 | 0.47563 | 0.0 | 74.59 Neigh | 0.085198 | 0.085198 | 0.085198 | 0.0 | 13.36 Comm | 0.024075 | 0.024075 | 0.024075 | 0.0 | 3.78 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.01 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.07 Other | | 0.05222 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1045220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045220 -828.06571 -828.06571 -49.668403 3.7191906 -43.74191 -108.98249 -828.06571 0 1045300 -828.06573 -828.06573 -0.60554967 -0.57189707 -1.7439383 0.49918639 -828.06573 0 1045400 -828.06573 -828.06573 0.25064003 0.61097036 0.15058976 -0.0096400257 -828.06573 0 1045500 -828.06573 -828.06573 0.090944337 -0.053058013 0.1687064 0.15718463 -828.06573 0 1045600 -828.06573 -828.06573 -0.0011789346 -0.029219911 -0.01291911 0.038602218 -828.06573 0 1045700 -828.06573 -828.06573 -1.2286784e-06 1.3821863e-05 -2.5011215e-05 7.5033159e-06 -828.06573 0 1045800 -828.06573 -828.06573 -3.1340768e-08 -2.8331245e-08 -1.3753474e-07 7.1843678e-08 -828.06573 0 1045831 -828.06573 -828.06573 9.8470864e-08 -1.6074763e-07 1.0626415e-07 3.4989608e-07 -828.06573 0 Loop time of 0.813222 on 1 procs for 611 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 = -828.065712838 -828.065726061 -828.065726061 Force two-norm initial, final = 0.141952 4.71887e-10 Force max component initial, final = 0.127901 4.10634e-10 Final line search alpha, max atom move = 1 4.10634e-10 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67321 | 0.67321 | 0.67321 | 0.0 | 82.78 Neigh | 0.036238 | 0.036238 | 0.036238 | 0.0 | 4.46 Comm | 0.02869 | 0.02869 | 0.02869 | 0.0 | 3.53 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.07 Other | | 0.07441 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1045831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045831 -828.14769 -828.14769 -356.49262 244.46112 -367.81079 -946.12819 -828.14769 0 1045900 -828.14884 -828.14884 9.4500268 6.4331962 8.413752 13.503132 -828.14884 0 1046000 -828.14885 -828.14885 -10.218834 4.6120524 -26.164242 -9.104313 -828.14885 0 1046100 -828.14885 -828.14885 0.12661902 1.8366892 -0.30902407 -1.1478081 -828.14885 0 1046200 -828.14885 -828.14885 -0.00014850341 -0.0050521315 0.013410525 -0.0088039041 -828.14885 0 1046300 -828.14885 -828.14885 -2.0838059e-05 -0.00017026318 -0.00039646074 0.00050420975 -828.14885 0 1046309 -828.14885 -828.14885 0.00021298723 0.0016394376 0.0044846613 -0.0054851372 -828.14885 0 Loop time of 0.723532 on 1 procs for 478 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.147693035 -828.148848566 -828.148848566 Force two-norm initial, final = 1.26762 8.56204e-06 Force max component initial, final = 1.11036 6.43731e-06 Final line search alpha, max atom move = 1 6.43731e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52828 | 0.52828 | 0.52828 | 0.0 | 73.01 Neigh | 0.10885 | 0.10885 | 0.10885 | 0.0 | 15.04 Comm | 0.027894 | 0.027894 | 0.027894 | 0.0 | 3.86 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.06 Other | | 0.058 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046309 -828.29886 -828.29886 -675.78462 456.16187 -708.40524 -1775.1105 -828.29886 0 1046400 -828.30284 -828.30284 -43.061425 -18.380388 -77.593542 -33.210346 -828.30284 0 1046500 -828.30288 -828.30288 2.6466256 11.642698 -4.4401898 0.73736883 -828.30288 0 1046600 -828.30288 -828.30288 -0.066322683 -0.089593511 0.58206175 -0.69143628 -828.30288 0 1046700 -828.30288 -828.30288 -0.20951265 -0.26064705 -0.15001852 -0.21787239 -828.30288 0 1046800 -828.30288 -828.30288 0.33700074 0.28918297 0.32748868 0.39433057 -828.30288 0 1046900 -828.30288 -828.30288 0.2073959 0.22732489 0.25969981 0.13516301 -828.30288 0 1047000 -828.30288 -828.30288 0.033161278 0.10421546 0.15912178 -0.16385341 -828.30288 0 1047100 -828.30288 -828.30288 0.013162107 0.013182734 0.010392661 0.015910925 -828.30288 0 1047200 -828.30288 -828.30288 0.00064050309 0.00084139665 0.00063866836 0.00044144427 -828.30288 0 1047300 -828.30288 -828.30288 3.0533251e-06 7.2108991e-06 2.9039229e-06 -9.5484676e-07 -828.30288 0 1047340 -828.30288 -828.30288 2.7225518e-07 1.7582051e-07 3.527465e-07 2.8819852e-07 -828.30288 0 Loop time of 1.43972 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.298864743 -828.302877447 -828.302877447 Force two-norm initial, final = 2.38188 5.98808e-10 Force max component initial, final = 2.08309 4.13902e-10 Final line search alpha, max atom move = 1 4.13902e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1354 | 1.1354 | 1.1354 | 0.0 | 78.86 Neigh | 0.12661 | 0.12661 | 0.12661 | 0.0 | 8.79 Comm | 0.052415 | 0.052415 | 0.052415 | 0.0 | 3.64 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.06 Other | | 0.1243 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 141 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047340 -828.51223 -828.51223 -896.63894 715.27268 -1009.7767 -2395.4128 -828.51223 0 1047400 -828.51969 -828.51969 -143.1462 54.27777 -348.93621 -134.78014 -828.51969 0 1047500 -828.51998 -828.51998 -3.9732406 -20.606731 -5.3214822 14.008491 -828.51998 0 1047600 -828.51998 -828.51998 12.529935 14.353765 13.977812 9.2582268 -828.51998 0 1047700 -828.51998 -828.51998 -0.34531109 -0.32801815 -0.41178147 -0.29613365 -828.51998 0 1047774 -828.51998 -828.51998 0.23996709 0.30288637 0.14132147 0.27569344 -828.51998 0 Loop time of 0.704838 on 1 procs for 434 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 = -828.512229706 -828.519979704 -828.519979704 Force two-norm initial, final = 3.27081 0.000509087 Force max component initial, final = 2.81064 0.000355301 Final line search alpha, max atom move = 1 0.000355301 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47919 | 0.47919 | 0.47919 | 0.0 | 67.99 Neigh | 0.14393 | 0.14393 | 0.14393 | 0.0 | 20.42 Comm | 0.02825 | 0.02825 | 0.02825 | 0.0 | 4.01 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.05 Other | | 0.05302 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 158 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047774 -828.77307 -828.77307 -1092.3263 928.33918 -1317.0901 -2888.228 -828.77307 0 1047800 -828.78339 -828.78339 -337.26256 -239.83345 -415.33251 -356.62173 -828.78339 0 1047900 -828.78451 -828.78451 -6.7253994 -14.024665 6.9173772 -13.06891 -828.78451 0 1048000 -828.78455 -828.78455 -2.4547676 -3.5442341 -4.1530921 0.33302332 -828.78455 0 1048100 -828.78455 -828.78455 -1.4100348 1.4380015 -2.087612 -3.5804939 -828.78455 0 1048200 -828.78455 -828.78455 0.61423451 -0.26516901 1.6132588 0.49461371 -828.78455 0 1048300 -828.78455 -828.78455 -0.30474298 0.49266057 -0.75348722 -0.65340228 -828.78455 0 1048398 -828.78455 -828.78455 -0.032603703 0.065713402 0.32881546 -0.49233997 -828.78455 0 Loop time of 0.964312 on 1 procs for 624 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 = -828.773071302 -828.784553521 -828.784553521 Force two-norm initial, final = 4.00819 0.000713514 Force max component initial, final = 3.38829 0.000577609 Final line search alpha, max atom move = 1 0.000577609 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69042 | 0.69042 | 0.69042 | 0.0 | 71.60 Neigh | 0.15964 | 0.15964 | 0.15964 | 0.0 | 16.56 Comm | 0.037232 | 0.037232 | 0.037232 | 0.0 | 3.86 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.07633 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048398 -829.0565 -829.0565 -1210.755 1162.5075 -1605.234 -3189.5386 -829.0565 0 1048400 -829.05752 -829.05752 -450.98076 -750.90062 -500.52753 -101.51413 -829.05752 0 1048500 -829.06976 -829.06976 114.02864 104.75018 189.54381 47.791916 -829.06976 0 1048600 -829.07007 -829.07007 1.4174577 3.9273809 2.575408 -2.2504158 -829.07007 0 1048700 -829.07007 -829.07007 -1.0449276 1.8699322 1.1900903 -6.1948055 -829.07007 0 1048800 -829.07007 -829.07007 -0.018135096 -0.020113077 -0.0062209519 -0.028071258 -829.07007 0 1048900 -829.07007 -829.07007 -1.2426802e-05 0.00031628168 -0.00043946281 8.5900724e-05 -829.07007 0 1048951 -829.07007 -829.07007 3.5653204e-06 4.4083747e-05 -1.9697266e-05 -1.369052e-05 -829.07007 0 Loop time of 0.876225 on 1 procs for 553 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 = -829.056501855 -829.070069343 -829.070069343 Force two-norm initial, final = 4.53525 6.69033e-08 Force max component initial, final = 3.74098 5.16852e-08 Final line search alpha, max atom move = 1 5.16852e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61178 | 0.61178 | 0.61178 | 0.0 | 69.82 Neigh | 0.16214 | 0.16214 | 0.16214 | 0.0 | 18.50 Comm | 0.034533 | 0.034533 | 0.034533 | 0.0 | 3.94 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.05 Other | | 0.06718 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 180 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048951 -829.32041 -829.32041 -1074.053 1438.7005 -1849.3145 -2811.5451 -829.32041 0 1049000 -829.33126 -829.33126 51.499589 210.99238 42.742233 -99.23585 -829.33126 0 1049100 -829.33177 -829.33177 -0.76330371 -5.8487558 -7.7994866 11.358331 -829.33177 0 1049200 -829.33178 -829.33178 2.2585474 -0.48541938 9.7745203 -2.5134586 -829.33178 0 1049300 -829.33178 -829.33178 -1.5094158 -0.65218404 -2.2115334 -1.6645299 -829.33178 0 1049400 -829.33178 -829.33178 0.23930268 0.24837144 0.44457005 0.024966556 -829.33178 0 1049500 -829.33178 -829.33178 -0.0041496932 0.0038195377 -0.008319459 -0.0079491584 -829.33178 0 1049600 -829.33178 -829.33178 0.0096726223 -0.00038901254 0.0053043819 0.024102497 -829.33178 0 1049700 -829.33178 -829.33178 -0.00075365681 -0.00050131608 -0.00079711385 -0.00096254052 -829.33178 0 1049741 -829.33178 -829.33178 2.3202063e-08 -6.4144595e-08 -4.8873314e-08 1.826241e-07 -829.33178 0 Loop time of 1.12604 on 1 procs for 790 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 = -829.320413303 -829.331782497 -829.331782497 Force two-norm initial, final = 4.40482 2.8424e-10 Force max component initial, final = 3.29688 2.14161e-10 Final line search alpha, max atom move = 1 2.14161e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87447 | 0.87447 | 0.87447 | 0.0 | 77.66 Neigh | 0.11351 | 0.11351 | 0.11351 | 0.0 | 10.08 Comm | 0.04171 | 0.04171 | 0.04171 | 0.0 | 3.70 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.06 Other | | 0.0955 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049741 -829.49969 -829.49969 -706.26265 1746.3391 -1993.5137 -1871.6133 -829.49969 0 1049800 -829.50492 -829.50492 94.418709 4.0908666 290.035 -10.869743 -829.50492 0 1049900 -829.50508 -829.50508 7.6650359 21.271885 -11.434757 13.157979 -829.50508 0 1050000 -829.50509 -829.50509 0.14369797 -0.68462149 1.0808649 0.034850467 -829.50509 0 1050100 -829.50509 -829.50509 0.25602273 0.53574798 -0.17197314 0.40429337 -829.50509 0 1050200 -829.50509 -829.50509 -0.11337059 0.076200441 -0.2194541 -0.19685809 -829.50509 0 1050300 -829.50509 -829.50509 -0.010611166 -0.0039050628 -0.026869756 -0.0010586794 -829.50509 0 1050400 -829.50509 -829.50509 1.1453404e-05 0.00016621186 -0.000310442 0.00017859036 -829.50509 0 1050500 -829.50509 -829.50509 -2.1658465e-06 -6.3675283e-07 -3.2387131e-06 -2.6220737e-06 -829.50509 0 1050551 -829.50509 -829.50509 8.510187e-08 2.1578865e-07 -9.9502557e-09 4.9467217e-08 -829.50509 0 Loop time of 1.17347 on 1 procs for 810 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 = -829.499688025 -829.505088334 -829.505088334 Force two-norm initial, final = 3.86148 2.61242e-10 Force max component initial, final = 2.33717 2.52888e-10 Final line search alpha, max atom move = 1 2.52888e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89735 | 0.89735 | 0.89735 | 0.0 | 76.47 Neigh | 0.13182 | 0.13182 | 0.13182 | 0.0 | 11.23 Comm | 0.043976 | 0.043976 | 0.043976 | 0.0 | 3.75 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.06 Other | | 0.09944 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 146 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 : 1050551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050551 -829.51468 -829.51468 -39.799445 1987.1684 -1999.8938 -106.67292 -829.51468 0 1050600 -829.51534 -829.51534 5.7094342 2.6906781 7.6204179 6.8172067 -829.51534 0 1050700 -829.51534 -829.51534 -0.63361456 0.0037309343 0.058275788 -1.9628504 -829.51534 0 1050800 -829.51534 -829.51534 -0.035675337 -0.18243002 0.029520695 0.045883317 -829.51534 0 1050819 -829.51534 -829.51534 0.0082697613 -0.02958057 0.0007482906 0.053641564 -829.51534 0 Loop time of 0.372112 on 1 procs for 268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.514680145 -829.515335901 -829.515335901 Force two-norm initial, final = 3.30747 9.15745e-05 Force max component initial, final = 2.34435 6.28809e-05 Final line search alpha, max atom move = 1 6.28809e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2985 | 0.2985 | 0.2985 | 0.0 | 80.22 Neigh | 0.026824 | 0.026824 | 0.026824 | 0.0 | 7.21 Comm | 0.013489 | 0.013489 | 0.013489 | 0.0 | 3.63 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.02 Modify | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.06 Other | | 0.03301 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 30 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 : 1050819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050819 -829.29845 -829.29845 902.30048 2104.9273 -1825.5175 2427.4916 -829.29845 0 1050900 -829.30645 -829.30645 36.170706 8.81906 65.421263 34.271795 -829.30645 0 1051000 -829.30656 -829.30656 -7.8697447 -10.250203 -2.1974448 -11.161587 -829.30656 0 1051100 -829.30656 -829.30656 2.2424118 3.3759542 4.6198373 -1.2685559 -829.30656 0 1051200 -829.30656 -829.30656 0.091232668 1.4442649 1.2220339 -2.3926007 -829.30656 0 1051300 -829.30656 -829.30656 0.12425849 0.094985188 0.20889831 0.068891987 -829.30656 0 1051400 -829.30656 -829.30656 0.012292917 0.13406172 -0.051065273 -0.046117693 -829.30656 0 1051500 -829.30656 -829.30656 0.044294328 0.13806841 -0.10804516 0.10285973 -829.30656 0 1051555 -829.30656 -829.30656 0.0023997626 0.082785751 -0.089220049 0.013633586 -829.30656 0 Loop time of 1.06922 on 1 procs for 736 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 = -829.298448666 -829.306560971 -829.306560971 Force two-norm initial, final = 4.41767 0.000144759 Force max component initial, final = 2.84558 0.000104631 Final line search alpha, max atom move = 1 0.000104631 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81211 | 0.81211 | 0.81211 | 0.0 | 75.95 Neigh | 0.12692 | 0.12692 | 0.12692 | 0.0 | 11.87 Comm | 0.040126 | 0.040126 | 0.040126 | 0.0 | 3.75 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.06 Other | | 0.08929 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051555 -828.84064 -828.84064 1948.3619 2034.2084 -1482.5831 5293.4603 -828.84064 0 1051600 -828.87238 -828.87238 150.83093 -271.50443 286.09649 437.90073 -828.87238 0 1051700 -828.87464 -828.87464 27.48405 -35.653405 71.337933 46.767622 -828.87464 0 1051800 -828.87477 -828.87477 1.3532553 -0.4716811 2.8751465 1.6563005 -828.87477 0 1051900 -828.87478 -828.87478 0.48901798 1.412914 -2.3963612 2.4505011 -828.87478 0 1052000 -828.87478 -828.87478 0.016984553 0.34475758 -0.58289785 0.28909393 -828.87478 0 1052100 -828.87478 -828.87478 -0.14600779 -0.089615758 -0.29561554 -0.052792084 -828.87478 0 1052200 -828.87478 -828.87478 0.19429967 0.17483733 0.10538198 0.30267968 -828.87478 0 1052300 -828.87478 -828.87478 -0.018470907 -0.011713143 -0.027851069 -0.015848508 -828.87478 0 1052400 -828.87478 -828.87478 -0.0001168591 -0.00040080948 0.00068903683 -0.00063880465 -828.87478 0 1052500 -828.87478 -828.87478 -7.7140968e-07 1.6660912e-07 -1.3227252e-05 1.0746414e-05 -828.87478 0 1052586 -828.87478 -828.87478 4.6540623e-09 -7.1583898e-09 7.0927384e-09 1.4027838e-08 -828.87478 0 Loop time of 1.45665 on 1 procs for 1031 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 = -828.840640115 -828.874777267 -828.874777267 Force two-norm initial, final = 7.12453 5.38765e-11 Force max component initial, final = 6.20611 1.69061e-11 Final line search alpha, max atom move = 1 1.69061e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 78.12 Neigh | 0.1393 | 0.1393 | 0.1393 | 0.0 | 9.56 Comm | 0.053649 | 0.053649 | 0.053649 | 0.0 | 3.68 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.1247 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 156 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 : 1052586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052586 -828.20405 -828.20405 2798.3245 1690.114 -1091.157 7796.0165 -828.20405 0 1052600 -828.25997 -828.25997 -457.34935 -701.76483 -33.641721 -636.64149 -828.25997 0 1052700 -828.27258 -828.27258 135.81611 237.71508 96.768763 72.964474 -828.27258 0 1052800 -828.27321 -828.27321 -83.586857 -105.1775 -74.095162 -71.487908 -828.27321 0 1052900 -828.27325 -828.27325 -19.740229 -12.648213 -12.919129 -33.653345 -828.27325 0 1053000 -828.27325 -828.27325 1.3508429 -0.13266818 2.8457432 1.3394537 -828.27325 0 1053100 -828.27326 -828.27326 -0.28288316 -0.77238413 0.0014007016 -0.077666057 -828.27326 0 1053200 -828.27326 -828.27326 0.0023674093 -0.0018940356 0.012377754 -0.0033814899 -828.27326 0 1053300 -828.27326 -828.27326 -6.7087551e-07 -0.00030806498 -0.00015346999 0.00045952234 -828.27326 0 1053400 -828.27326 -828.27326 6.2099016e-08 1.4294494e-07 4.4300217e-08 -9.4811209e-10 -828.27326 0 1053500 -828.27326 -828.27326 -1.6783778e-09 8.423317e-09 -8.3040311e-09 -5.1544194e-09 -828.27326 0 1053501 -828.27326 -828.27326 -4.4314201e-08 -4.3742145e-08 2.310753e-08 -1.1230799e-07 -828.27326 0 Loop time of 1.41715 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.20405343 -828.273255516 -828.273255516 Force two-norm initial, final = 9.83185 1.44652e-10 Force max component initial, final = 9.14311 1.31697e-10 Final line search alpha, max atom move = 1 1.31697e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0073 | 1.0073 | 1.0073 | 0.0 | 71.08 Neigh | 0.24189 | 0.24189 | 0.24189 | 0.0 | 17.07 Comm | 0.055558 | 0.055558 | 0.055558 | 0.0 | 3.92 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.1114 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 270 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053501 -827.48707 -827.48707 3305.6559 1225.4756 -721.24698 9412.7391 -827.48707 0 1053600 -827.58167 -827.58167 -124.45005 246.20839 -221.52482 -398.0337 -827.58167 0 1053700 -827.58212 -827.58212 -13.310505 -14.753129 -7.5923548 -17.586032 -827.58212 0 1053800 -827.58213 -827.58213 -2.2535227 -2.8860435 -2.9006158 -0.97390861 -827.58213 0 1053900 -827.58213 -827.58213 0.26297957 0.2460362 0.30406249 0.23884001 -827.58213 0 1054000 -827.58213 -827.58213 0.57557483 0.75920512 0.49531176 0.47220759 -827.58213 0 1054100 -827.58213 -827.58213 0.4151385 0.3893579 0.57518545 0.28087214 -827.58213 0 1054200 -827.58213 -827.58213 0.50861362 0.34336967 0.71745498 0.46501622 -827.58213 0 1054300 -827.58213 -827.58213 0.25455806 0.62127093 0.1276838 0.014719469 -827.58213 0 1054400 -827.58213 -827.58213 0.023953273 0.060450063 -0.0132841 0.024693856 -827.58213 0 1054500 -827.58213 -827.58213 0.015534285 0.0018455772 0.023126998 0.021630279 -827.58213 0 1054600 -827.58213 -827.58213 -0.0012822582 -0.0066655639 0.030892785 -0.028073996 -827.58213 0 1054700 -827.58213 -827.58213 -2.5613545e-05 -5.1744724e-05 -4.5728475e-05 2.0632565e-05 -827.58213 0 1054800 -827.58213 -827.58213 -9.898933e-07 -7.5007818e-07 -9.2104462e-07 -1.2985571e-06 -827.58213 0 1054830 -827.58213 -827.58213 -1.5443511e-06 -1.7763189e-06 -1.3725437e-06 -1.4841906e-06 -827.58213 0 Loop time of 1.89797 on 1 procs for 1329 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 = -827.487067084 -827.582131948 -827.582131948 Force two-norm initial, final = 11.6354 3.32807e-09 Force max component initial, final = 11.0445 2.08566e-09 Final line search alpha, max atom move = 1 2.08566e-09 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 76.93 Neigh | 0.20532 | 0.20532 | 0.20532 | 0.0 | 10.82 Comm | 0.070391 | 0.070391 | 0.070391 | 0.0 | 3.71 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.06 Other | | 0.1607 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 230 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054830 -826.7691 -826.7691 3488.9803 791.24695 -430.70327 10106.397 -826.7691 0 1054900 -826.87092 -826.87092 -63.618871 -84.945317 -128.10829 22.196991 -826.87092 0 1055000 -826.87406 -826.87406 -213.45454 -189.02617 -198.80783 -252.52962 -826.87406 0 1055100 -826.87413 -826.87413 0.15570952 -22.156519 19.604549 3.0190981 -826.87413 0 1055200 -826.87413 -826.87413 0.76280533 1.1749066 -0.16774073 1.2812501 -826.87413 0 1055300 -826.87413 -826.87413 0.21380968 -0.18316054 0.60843625 0.21615334 -826.87413 0 1055400 -826.87413 -826.87413 0.050545484 0.032077777 0.15803102 -0.038472346 -826.87413 0 1055500 -826.87413 -826.87413 0.19907954 0.026997008 0.33121773 0.23902387 -826.87413 0 1055600 -826.87413 -826.87413 0.035902193 0.0040305882 0.06514984 0.03852615 -826.87413 0 1055700 -826.87413 -826.87413 0.0070652941 0.058215962 -0.01989265 -0.01712743 -826.87413 0 1055800 -826.87413 -826.87413 0.0016591069 0.00029947861 0.0023508953 0.0023269468 -826.87413 0 1055900 -826.87413 -826.87413 0.00048001221 0.00081420912 0.00016143134 0.00046439616 -826.87413 0 1056000 -826.87413 -826.87413 2.7699716e-08 -4.0355049e-09 8.487368e-08 2.2609741e-09 -826.87413 0 1056037 -826.87413 -826.87413 -7.259424e-09 -1.344577e-08 2.842901e-09 -1.1175403e-08 -826.87413 0 Loop time of 1.74734 on 1 procs for 1207 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 = -826.769100277 -826.8741334 -826.8741334 Force two-norm initial, final = 12.3948 3.29389e-11 Force max component initial, final = 11.8653 1.57978e-11 Final line search alpha, max atom move = 1 1.57978e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3239 | 1.3239 | 1.3239 | 0.0 | 75.77 Neigh | 0.21012 | 0.21012 | 0.21012 | 0.0 | 12.02 Comm | 0.066039 | 0.066039 | 0.066039 | 0.0 | 3.78 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.06 Other | | 0.146 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 235 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056037 -826.09911 -826.09911 3307.5684 277.98296 -246.1088 9890.831 -826.09911 0 1056100 -826.19542 -826.19542 -76.12572 -150.04854 -75.794434 -2.5341892 -826.19542 0 1056200 -826.19814 -826.19814 4.2630788 92.833484 -79.211751 -0.83249644 -826.19814 0 1056300 -826.19822 -826.19822 -24.156744 -31.817772 -14.491822 -26.160637 -826.19822 0 1056400 -826.19823 -826.19823 -7.8149165 -15.751708 3.6076053 -11.300646 -826.19823 0 1056500 -826.19823 -826.19823 0.44862716 0.56976977 -0.075422897 0.85153461 -826.19823 0 1056600 -826.19823 -826.19823 -0.0026425542 -0.0014503978 -0.15634768 0.14987042 -826.19823 0 1056700 -826.19823 -826.19823 -0.07760521 -0.11855539 0.014383754 -0.128644 -826.19823 0 1056800 -826.19823 -826.19823 -0.0016032481 -0.0022208632 -0.0006858899 -0.0019029912 -826.19823 0 1056820 -826.19823 -826.19823 -0.00056219299 -0.0011765048 -0.0012141519 0.00070407773 -826.19823 0 Loop time of 1.43965 on 1 procs for 783 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 = -826.099112424 -826.198233683 -826.198233683 Force two-norm initial, final = 12.0913 2.19119e-06 Force max component initial, final = 11.6197 1.4272e-06 Final line search alpha, max atom move = 1 1.4272e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1141 | 1.1141 | 1.1141 | 0.0 | 77.39 Neigh | 0.18355 | 0.18355 | 0.18355 | 0.0 | 12.75 Comm | 0.045827 | 0.045827 | 0.045827 | 0.0 | 3.18 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.09526 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 205 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056820 -825.49579 -825.49579 3048.0872 0.13722639 -125.18283 9269.3071 -825.49579 0 1056900 -825.58103 -825.58103 95.105046 -1.2857752 142.49692 144.10399 -825.58103 0 1057000 -825.58175 -825.58175 -4.6116057 20.973265 -12.177646 -22.630436 -825.58175 0 1057100 -825.58176 -825.58176 -4.6222461 -23.728625 -2.7341631 12.596049 -825.58176 0 1057200 -825.58176 -825.58176 -4.1567548 -11.333915 0.11369623 -1.2500459 -825.58176 0 1057300 -825.58176 -825.58176 0.091168502 -0.44984566 1.4730976 -0.74974648 -825.58176 0 1057400 -825.58176 -825.58176 0.17664066 -0.047634426 0.20557572 0.3719807 -825.58176 0 1057500 -825.58176 -825.58176 0.26148976 0.8791749 -0.087861557 -0.0068440711 -825.58176 0 1057600 -825.58176 -825.58176 -0.063675408 -0.056564662 -0.087168449 -0.047293114 -825.58176 0 1057700 -825.58176 -825.58176 0.091164978 0.092844842 0.10998849 0.070661602 -825.58176 0 1057800 -825.58176 -825.58176 -0.0073489288 0.024970311 -0.01063248 -0.036384616 -825.58176 0 1057900 -825.58176 -825.58176 6.0568661e-05 -6.0837247e-05 0.0009165272 -0.00067398397 -825.58176 0 1057952 -825.58176 -825.58176 0.00018071547 0.00025842644 0.00014320501 0.00014051497 -825.58176 0 Loop time of 1.61884 on 1 procs for 1132 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 = -825.495787888 -825.581764578 -825.581764578 Force two-norm initial, final = 11.3172 4.5719e-07 Force max component initial, final = 10.8964 3.04008e-07 Final line search alpha, max atom move = 1 3.04008e-07 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2559 | 1.2559 | 1.2559 | 0.0 | 77.58 Neigh | 0.16312 | 0.16312 | 0.16312 | 0.0 | 10.08 Comm | 0.060041 | 0.060041 | 0.060041 | 0.0 | 3.71 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.06 Other | | 0.1386 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 181 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 : 1057952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057952 -824.96749 -824.96749 2730.0152 -153.74292 -48.377549 8392.1661 -824.96749 0 1058000 -825.03487 -825.03487 28.039511 -456.22991 209.55092 330.79752 -825.03487 0 1058100 -825.03758 -825.03758 41.86043 56.528999 46.150998 22.901294 -825.03758 0 1058200 -825.03763 -825.03763 -3.5976043 -15.3637 5.2509257 -0.68003913 -825.03763 0 1058300 -825.03763 -825.03763 -1.8795415 -0.2233784 -1.7586775 -3.6565687 -825.03763 0 1058400 -825.03763 -825.03763 -0.60166977 3.9812041 -4.1788339 -1.6073795 -825.03763 0 1058500 -825.03763 -825.03763 -0.1281227 -0.08590189 -0.48419363 0.18572743 -825.03763 0 1058600 -825.03763 -825.03763 -0.0025129389 -0.0027741292 -0.0019274123 -0.0028372754 -825.03763 0 1058700 -825.03763 -825.03763 4.0551754e-06 4.9059228e-06 1.0763681e-05 -3.5040779e-06 -825.03763 0 1058786 -825.03763 -825.03763 3.1557591e-08 -1.4218341e-08 3.7397911e-08 7.1493204e-08 -825.03763 0 Loop time of 1.263 on 1 procs for 834 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 = -824.967493712 -825.037631912 -825.037631912 Force two-norm initial, final = 10.2392 1.08882e-10 Force max component initial, final = 9.87137 8.4093e-11 Final line search alpha, max atom move = 1 8.4093e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92357 | 0.92357 | 0.92357 | 0.0 | 73.13 Neigh | 0.16845 | 0.16845 | 0.16845 | 0.0 | 13.34 Comm | 0.047731 | 0.047731 | 0.047731 | 0.0 | 3.78 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Other | | 0.1223 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59556 ave 59556 max 59556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59556 Ave neighs/atom = 513.414 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058786 -825.05838 -825.05838 -92.998307 -21.974505 34.239315 -291.25973 -825.05838 0 1058800 -825.05846 -825.05846 -16.875578 -22.814869 -25.991901 -1.8199621 -825.05846 0 1058900 -825.05847 -825.05847 -2.1934922 1.8619081 -6.0377436 -2.4046412 -825.05847 0 1059000 -825.05847 -825.05847 -0.12123645 -0.20409108 -0.19719054 0.037572271 -825.05847 0 1059100 -825.05847 -825.05847 0.092053699 0.17565385 -0.010314355 0.1108216 -825.05847 0 1059200 -825.05847 -825.05847 0.018174439 0.0056568736 -0.0035418068 0.052408249 -825.05847 0 1059300 -825.05847 -825.05847 -7.8988232e-05 -5.9877869e-05 -0.00012921771 -4.7869112e-05 -825.05847 0 1059400 -825.05847 -825.05847 -1.2721869e-06 -1.6197188e-06 -1.3390209e-06 -8.5782092e-07 -825.05847 0 1059460 -825.05847 -825.05847 1.3589019e-08 8.9127459e-08 2.0297479e-07 -2.5133519e-07 -825.05847 0 Loop time of 0.921735 on 1 procs for 674 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 = -825.058376824 -825.058474569 -825.058474569 Force two-norm initial, final = 0.358409 3.96245e-10 Force max component initial, final = 0.342794 2.95806e-10 Final line search alpha, max atom move = 1 2.95806e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74395 | 0.74395 | 0.74395 | 0.0 | 80.71 Neigh | 0.061502 | 0.061502 | 0.061502 | 0.0 | 6.67 Comm | 0.033491 | 0.033491 | 0.033491 | 0.0 | 3.63 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.08205 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 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 : 1059460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059460 -824.53588 -824.53588 2361.0633 -265.68623 -7.0808784 7355.9571 -824.53588 0 1059500 -824.58659 -824.58659 -90.277669 -53.646358 -272.92307 55.736418 -824.58659 0 1059600 -824.5897 -824.5897 -9.655811 -7.4567728 -5.448264 -16.062396 -824.5897 0 1059700 -824.58973 -824.58973 -1.766879 -2.0060421 2.3631805 -5.6577754 -824.58973 0 1059800 -824.58973 -824.58973 0.078923232 0.056953427 -0.19353674 0.373353 -824.58973 0 1059900 -824.58973 -824.58973 -0.087716119 -0.21962435 -0.0089916351 -0.034532375 -824.58973 0 1060000 -824.58973 -824.58973 0.022839954 -0.0099569284 0.036907376 0.041569414 -824.58973 0 1060100 -824.58973 -824.58973 -0.0050510593 -0.0081714108 -0.0059775064 -0.0010042606 -824.58973 0 1060200 -824.58973 -824.58973 2.0711553e-05 1.2638751e-05 6.1245537e-05 -1.1749629e-05 -824.58973 0 1060240 -824.58973 -824.58973 -1.7892266e-07 -5.5877602e-08 -9.9892006e-08 -3.8099837e-07 -824.58973 0 Loop time of 1.14874 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.535877006 -824.589734871 -824.589734871 Force two-norm initial, final = 8.97374 5.92604e-10 Force max component initial, final = 8.6573 4.48398e-10 Final line search alpha, max atom move = 1 4.48398e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86172 | 0.86172 | 0.86172 | 0.0 | 75.01 Neigh | 0.14837 | 0.14837 | 0.14837 | 0.0 | 12.92 Comm | 0.043254 | 0.043254 | 0.043254 | 0.0 | 3.77 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.09457 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 164 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060240 -824.155 -824.155 1975.0681 -340.22349 13.103347 6252.3246 -824.155 0 1060300 -824.19353 -824.19353 0.83993156 4.5089199 79.475338 -81.464464 -824.19353 0 1060400 -824.19435 -824.19435 -10.202082 -70.330341 2.9298909 36.794203 -824.19435 0 1060500 -824.19439 -824.19439 -2.810032 -1.7227395 -2.8367925 -3.8705641 -824.19439 0 1060600 -824.19439 -824.19439 0.062142319 -2.2710949 0.4563726 2.0011493 -824.19439 0 1060700 -824.19439 -824.19439 0.068647048 0.041611422 0.094629498 0.069700224 -824.19439 0 1060800 -824.19439 -824.19439 0.037928453 -0.011294522 0.076966213 0.048113668 -824.19439 0 1060900 -824.19439 -824.19439 0.01701045 0.024983352 0.0022341423 0.023813854 -824.19439 0 1061000 -824.19439 -824.19439 0.00055373059 0.0053933073 -0.0029536981 -0.00077841738 -824.19439 0 1061100 -824.19439 -824.19439 8.8683457e-06 -1.1101192e-05 -1.1041045e-05 4.8747274e-05 -824.19439 0 1061200 -824.19439 -824.19439 1.0538147e-07 4.616578e-07 7.4917468e-07 -8.9468807e-07 -824.19439 0 1061300 -824.19439 -824.19439 1.6206273e-08 -1.3003952e-08 -2.2989371e-08 8.4612142e-08 -824.19439 0 1061306 -824.19439 -824.19439 1.7209713e-09 -1.7580312e-09 -7.5135441e-10 7.6722995e-09 -824.19439 0 Loop time of 1.52468 on 1 procs for 1066 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 = -824.155001756 -824.194393749 -824.194393749 Force two-norm initial, final = 7.63213 2.8176e-11 Force max component initial, final = 7.36221 9.03425e-12 Final line search alpha, max atom move = 1 9.03425e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1741 | 1.1741 | 1.1741 | 0.0 | 77.01 Neigh | 0.16394 | 0.16394 | 0.16394 | 0.0 | 10.75 Comm | 0.056492 | 0.056492 | 0.056492 | 0.0 | 3.71 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.06 Other | | 0.1289 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 182 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061306 -823.84181 -823.84181 1603.2718 -369.20867 7.7697393 5171.2545 -823.84181 0 1061400 -823.8687 -823.8687 -132.31716 -228.16777 -18.962306 -149.82142 -823.8687 0 1061500 -823.86908 -823.86908 -20.647686 8.6744622 -52.027771 -18.589749 -823.86908 0 1061600 -823.86909 -823.86909 -1.1272332 -1.8117088 -1.8405017 0.27051077 -823.86909 0 1061700 -823.86909 -823.86909 -1.3648716 -1.9653044 -0.96611268 -1.1631977 -823.86909 0 1061800 -823.86909 -823.86909 -0.16809381 -0.017022895 0.18743288 -0.67469141 -823.86909 0 1061900 -823.86909 -823.86909 0.10576364 0.06262694 0.20145372 0.053210264 -823.86909 0 1061915 -823.86909 -823.86909 0.0084794821 0.0098120308 -0.022160051 0.037786466 -823.86909 0 Loop time of 0.955172 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 = -823.84181411 -823.869088825 -823.869088825 Force two-norm initial, final = 6.31741 6.03533e-05 Force max component initial, final = 6.09195 4.45141e-05 Final line search alpha, max atom move = 1 4.45141e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67178 | 0.67178 | 0.67178 | 0.0 | 70.33 Neigh | 0.17111 | 0.17111 | 0.17111 | 0.0 | 17.91 Comm | 0.037552 | 0.037552 | 0.037552 | 0.0 | 3.93 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.05 Other | | 0.07411 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 190 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061915 -823.59271 -823.59271 1278.0121 -331.52026 35.429088 4130.1276 -823.59271 0 1062000 -823.61013 -823.61013 7.1482951 211.11466 -180.05059 -9.619184 -823.61013 0 1062100 -823.61033 -823.61033 -5.9113709 -7.6231805 0.2294899 -10.340422 -823.61033 0 1062200 -823.61033 -823.61033 -6.7301678 2.1191765 -19.672006 -2.6376736 -823.61033 0 1062300 -823.61033 -823.61033 -0.12171983 -0.11046915 -0.17090304 -0.083787302 -823.61033 0 1062400 -823.61033 -823.61033 0.022941352 -0.054581279 0.0045655874 0.11883975 -823.61033 0 1062442 -823.61033 -823.61033 -0.041668217 -0.058812528 -0.11673416 0.050542034 -823.61033 0 Loop time of 0.814248 on 1 procs for 527 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 = -823.592705915 -823.610334345 -823.610334345 Force two-norm initial, final = 5.04783 0.000167586 Force max component initial, final = 4.8673 0.000137607 Final line search alpha, max atom move = 1 0.000137607 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58542 | 0.58542 | 0.58542 | 0.0 | 71.90 Neigh | 0.13278 | 0.13278 | 0.13278 | 0.0 | 16.31 Comm | 0.031318 | 0.031318 | 0.031318 | 0.0 | 3.85 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.05 Other | | 0.06422 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062442 -823.40406 -823.40406 971.777 -246.08335 28.511028 3132.9033 -823.40406 0 1062500 -823.41395 -823.41395 -108.4457 -49.363623 -34.309597 -241.66389 -823.41395 0 1062600 -823.41433 -823.41433 -3.5975079 -8.3303212 -0.15759417 -2.3046083 -823.41433 0 1062700 -823.41433 -823.41433 13.376161 -5.2750065 17.822872 27.580617 -823.41433 0 1062800 -823.41433 -823.41433 -3.9139518 1.2425812 -3.0086277 -9.9758088 -823.41433 0 1062900 -823.41433 -823.41433 -0.029823491 -0.089476606 0.036841401 -0.036835267 -823.41433 0 1063000 -823.41433 -823.41433 -0.0074992948 0.0028517154 -0.014352764 -0.010996836 -823.41433 0 1063100 -823.41433 -823.41433 -2.1671409e-05 -0.00010177203 -1.7916113e-05 5.4673913e-05 -823.41433 0 1063200 -823.41433 -823.41433 6.562815e-07 6.7992025e-07 6.5984414e-07 6.2908011e-07 -823.41433 0 1063283 -823.41433 -823.41433 4.6602495e-08 9.03127e-08 3.9008698e-08 1.0486087e-08 -823.41433 0 Loop time of 1.21404 on 1 procs for 841 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 = -823.40406095 -823.414330759 -823.414330759 Force two-norm initial, final = 3.82755 1.20766e-10 Force max component initial, final = 3.69322 1.06493e-10 Final line search alpha, max atom move = 1 1.06493e-10 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92704 | 0.92704 | 0.92704 | 0.0 | 76.36 Neigh | 0.11724 | 0.11724 | 0.11724 | 0.0 | 9.66 Comm | 0.067599 | 0.067599 | 0.067599 | 0.0 | 5.57 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.06 Other | | 0.1013 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063283 -823.27319 -823.27319 642.67512 -212.44567 1.9944327 2138.4766 -823.27319 0 1063300 -823.27751 -823.27751 -138.45419 -147.88004 -138.52716 -128.95536 -823.27751 0 1063400 -823.2781 -823.2781 15.611754 24.487337 21.646527 0.70139618 -823.2781 0 1063500 -823.27812 -823.27812 -4.5142096 -10.46502 -6.630528 3.5529188 -823.27812 0 1063600 -823.27812 -823.27812 -0.67000785 1.5298448 -0.64194561 -2.8979228 -823.27812 0 1063700 -823.27812 -823.27812 0.32140451 0.43591851 0.51064175 0.017653289 -823.27812 0 1063800 -823.27812 -823.27812 0.10713285 0.12235027 0.03260443 0.16644384 -823.27812 0 1063835 -823.27812 -823.27812 -0.20180463 -0.22368253 -0.38263849 0.0009071483 -823.27812 0 Loop time of 0.803232 on 1 procs for 552 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 = -823.273186097 -823.278119683 -823.278119683 Force two-norm initial, final = 2.61844 0.000582822 Force max component initial, final = 2.52155 0.000451248 Final line search alpha, max atom move = 1 0.000451248 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61036 | 0.61036 | 0.61036 | 0.0 | 75.99 Neigh | 0.095631 | 0.095631 | 0.095631 | 0.0 | 11.91 Comm | 0.029923 | 0.029923 | 0.029923 | 0.0 | 3.73 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.06 Other | | 0.06669 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063835 -823.19852 -823.19852 355.41143 -120.78475 -15.885006 1202.904 -823.19852 0 1063900 -823.20009 -823.20009 -127.07119 -182.00619 -128.76918 -70.438208 -823.20009 0 1064000 -823.20013 -823.20013 0.5685942 3.3740022 -0.26860593 -1.3996136 -823.20013 0 1064100 -823.20013 -823.20013 -0.99092626 -0.79947032 0.95394077 -3.1272492 -823.20013 0 1064200 -823.20013 -823.20013 0.11404737 0.1175669 0.48266539 -0.25809018 -823.20013 0 1064300 -823.20013 -823.20013 0.01184026 0.013855379 0.0089032214 0.012762181 -823.20013 0 1064400 -823.20013 -823.20013 -0.00029909471 0.01571894 -0.008186713 -0.008429511 -823.20013 0 1064418 -823.20013 -823.20013 -9.3697168e-06 -0.00047340482 -0.00022909272 0.00067438839 -823.20013 0 Loop time of 0.82484 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.198515366 -823.200132038 -823.200132038 Force two-norm initial, final = 1.47427 2.26158e-06 Force max component initial, final = 1.41862 7.95326e-07 Final line search alpha, max atom move = 1 7.95326e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64449 | 0.64449 | 0.64449 | 0.0 | 78.14 Neigh | 0.077992 | 0.077992 | 0.077992 | 0.0 | 9.46 Comm | 0.030438 | 0.030438 | 0.030438 | 0.0 | 3.69 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.07132 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 1064418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064418 -823.17859 -823.17859 114.60384 8.6345703 -10.858494 346.03545 -823.17859 0 1064500 -823.17871 -823.17871 0.59126124 -3.9495203 9.3405166 -3.6172125 -823.17871 0 1064600 -823.17872 -823.17872 0.070826107 1.044338 -0.53018994 -0.30166978 -823.17872 0 1064700 -823.17872 -823.17872 0.10012484 0.63668415 -0.29784688 -0.038462761 -823.17872 0 1064800 -823.17872 -823.17872 -0.00064161539 0.010734887 0.019764453 -0.032424187 -823.17872 0 1064900 -823.17872 -823.17872 0.00054694853 -0.006481268 0.0013120451 0.0068100684 -823.17872 0 1065000 -823.17872 -823.17872 0.0063210445 0.011451948 -0.0013311068 0.0088422925 -823.17872 0 1065100 -823.17872 -823.17872 0.00062705046 0.00058496424 0.0013919943 -9.5807163e-05 -823.17872 0 1065200 -823.17872 -823.17872 -1.1307634e-08 -6.9485095e-08 -7.8047471e-08 1.1360966e-07 -823.17872 0 1065242 -823.17872 -823.17872 3.6086145e-08 6.5832413e-08 5.3054181e-08 -1.0628159e-08 -823.17872 0 Loop time of 1.11918 on 1 procs for 824 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 = -823.178586294 -823.178715299 -823.178715299 Force two-norm initial, final = 0.421321 1.24573e-10 Force max component initial, final = 0.408127 7.76473e-11 Final line search alpha, max atom move = 1 7.76473e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91308 | 0.91308 | 0.91308 | 0.0 | 81.59 Neigh | 0.065004 | 0.065004 | 0.065004 | 0.0 | 5.81 Comm | 0.039915 | 0.039915 | 0.039915 | 0.0 | 3.57 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.1003 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065242 -823.21288 -823.21288 -163.28963 46.061413 -2.6254005 -533.30491 -823.21288 0 1065300 -823.21318 -823.21318 -7.470397 -5.6152696 -13.000981 -3.7949408 -823.21318 0 1065400 -823.2132 -823.2132 -0.25508606 3.8774861 -7.9792296 3.3364854 -823.2132 0 1065500 -823.2132 -823.2132 0.37118042 -0.35171687 0.38416051 1.0810976 -823.2132 0 1065600 -823.2132 -823.2132 0.0050417124 0.18632819 0.049659243 -0.22086229 -823.2132 0 1065700 -823.2132 -823.2132 0.043662326 0.046185001 0.055762629 0.029039347 -823.2132 0 1065800 -823.2132 -823.2132 4.5574938e-05 9.6979538e-05 0.00026208321 -0.00022233793 -823.2132 0 1065900 -823.2132 -823.2132 1.4195026e-06 2.5284698e-06 3.8144328e-06 -2.0843949e-06 -823.2132 0 1066000 -823.2132 -823.2132 5.6943159e-07 4.5180892e-07 8.9862555e-07 3.5786031e-07 -823.2132 0 1066049 -823.2132 -823.2132 -5.6619703e-08 -6.7032585e-08 -9.4299963e-08 -8.5265624e-09 -823.2132 0 Loop time of 1.12253 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 = -823.212879929 -823.213198475 -823.213198475 Force two-norm initial, final = 0.651777 1.38717e-10 Force max component initial, final = 0.629018 1.1122e-10 Final line search alpha, max atom move = 1 1.1122e-10 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89721 | 0.89721 | 0.89721 | 0.0 | 79.93 Neigh | 0.086761 | 0.086761 | 0.086761 | 0.0 | 7.73 Comm | 0.040159 | 0.040159 | 0.040159 | 0.0 | 3.58 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.06 Other | | 0.09758 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 1066049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066049 -823.30193 -823.30193 -424.53161 118.95919 -24.884874 -1367.6691 -823.30193 0 1066100 -823.30396 -823.30396 18.866253 19.800906 16.837948 19.959905 -823.30396 0 1066200 -823.3041 -823.3041 -4.9184288 -5.9334537 -3.6513575 -5.1704752 -823.3041 0 1066300 -823.30411 -823.30411 1.4776829 -0.50583149 4.2078326 0.73104748 -823.30411 0 1066400 -823.30411 -823.30411 0.1597045 0.10267685 0.17689202 0.19954463 -823.30411 0 1066500 -823.30411 -823.30411 -0.041804957 -0.080752703 0.053609068 -0.098271236 -823.30411 0 1066600 -823.30411 -823.30411 -0.0061510932 -0.0083791309 -0.0033482817 -0.0067258671 -823.30411 0 1066700 -823.30411 -823.30411 -0.0002186896 -0.00032408835 -0.00016030323 -0.00017167721 -823.30411 0 1066800 -823.30411 -823.30411 -1.1114708e-06 -3.5469504e-05 -2.8514754e-05 6.0649845e-05 -823.30411 0 1066875 -823.30411 -823.30411 -3.092041e-08 -2.8274999e-08 -5.0628789e-08 -1.3857442e-08 -823.30411 0 Loop time of 1.13067 on 1 procs for 826 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 = -823.301931906 -823.304106069 -823.304106069 Force two-norm initial, final = 1.67312 8.32945e-11 Force max component initial, final = 1.61306 5.97066e-11 Final line search alpha, max atom move = 1 5.97066e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91816 | 0.91816 | 0.91816 | 0.0 | 81.20 Neigh | 0.072268 | 0.072268 | 0.072268 | 0.0 | 6.39 Comm | 0.040053 | 0.040053 | 0.040053 | 0.0 | 3.54 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.06 Other | | 0.09935 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1066875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066875 -823.44783 -823.44783 -667.27749 188.76291 3.7201207 -2194.3155 -823.44783 0 1066900 -823.45286 -823.45286 46.256019 339.38682 154.36315 -354.98191 -823.45286 0 1067000 -823.4535 -823.4535 18.917922 31.727821 46.234869 -21.208922 -823.4535 0 1067100 -823.45352 -823.45352 -3.980548 -2.9568542 -2.8784356 -6.1063542 -823.45352 0 1067200 -823.45352 -823.45352 -0.3633531 -0.44326851 2.2817981 -2.9285889 -823.45352 0 1067300 -823.45352 -823.45352 -0.041540144 -0.17570061 0.059805482 -0.0087253025 -823.45352 0 1067400 -823.45352 -823.45352 -0.0004841013 -0.00078890208 -0.00018690626 -0.00047649557 -823.45352 0 1067500 -823.45352 -823.45352 -2.2673145e-06 -2.3839836e-06 7.6174123e-07 -5.1797012e-06 -823.45352 0 1067600 -823.45352 -823.45352 3.4091125e-06 6.7330104e-06 3.6155932e-07 3.1327679e-06 -823.45352 0 1067700 -823.45352 -823.45352 3.0050212e-07 2.798003e-07 5.0983905e-07 1.1186702e-07 -823.45352 0 1067719 -823.45352 -823.45352 -1.3471366e-08 -1.2560072e-08 -1.9370991e-08 -8.483036e-09 -823.45352 0 Loop time of 1.21135 on 1 procs for 844 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 = -823.447831675 -823.453518818 -823.453518818 Force two-norm initial, final = 2.68358 5.00824e-11 Force max component initial, final = 2.58773 2.28402e-11 Final line search alpha, max atom move = 1 2.28402e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93575 | 0.93575 | 0.93575 | 0.0 | 77.25 Neigh | 0.12829 | 0.12829 | 0.12829 | 0.0 | 10.59 Comm | 0.044624 | 0.044624 | 0.044624 | 0.0 | 3.68 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.06 Other | | 0.1017 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067719 -823.65245 -823.65245 -960.33543 223.31154 -51.119357 -3053.1985 -823.65245 0 1067800 -823.66341 -823.66341 25.544641 1.9173358 23.676086 51.040503 -823.66341 0 1067900 -823.66349 -823.66349 2.0112188 0.40094332 -6.8679921 12.500705 -823.66349 0 1068000 -823.66349 -823.66349 -0.10622117 0.14541578 -2.1352143 1.671135 -823.66349 0 1068100 -823.66349 -823.66349 0.044940458 0.53475236 -0.2530607 -0.14687029 -823.66349 0 1068200 -823.66349 -823.66349 0.055414758 0.043919357 -0.024285172 0.14661009 -823.66349 0 1068300 -823.66349 -823.66349 0.01158468 -0.00050327389 0.030461344 0.0047959718 -823.66349 0 1068400 -823.66349 -823.66349 0.035456895 0.021141372 0.039368309 0.045861005 -823.66349 0 1068500 -823.66349 -823.66349 0.0015226176 0.0014018335 0.0011421068 0.0020239125 -823.66349 0 1068600 -823.66349 -823.66349 1.5868005e-05 1.3654059e-05 1.4837338e-05 1.9112619e-05 -823.66349 0 1068700 -823.66349 -823.66349 -3.6428867e-08 4.8602259e-08 -3.7921153e-08 -1.1996771e-07 -823.66349 0 1068800 -823.66349 -823.66349 6.0464775e-09 1.4188078e-08 -3.6769915e-09 7.6283455e-09 -823.66349 0 1068822 -823.66349 -823.66349 9.7838408e-09 4.6765313e-09 4.0827524e-09 2.0592239e-08 -823.66349 0 Loop time of 1.55401 on 1 procs for 1103 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 = -823.652445431 -823.663494979 -823.663494979 Force two-norm initial, final = 3.72837 2.66016e-11 Force max component initial, final = 3.59994 2.42795e-11 Final line search alpha, max atom move = 1 2.42795e-11 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2256 | 1.2256 | 1.2256 | 0.0 | 78.87 Neigh | 0.1377 | 0.1377 | 0.1377 | 0.0 | 8.86 Comm | 0.056337 | 0.056337 | 0.056337 | 0.0 | 3.63 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.06 Other | | 0.1331 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59365 ave 59365 max 59365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59365 Ave neighs/atom = 511.767 Neighbor list builds = 152 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 : 1068822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068822 -823.91879 -823.91879 -1198.234 283.96599 -26.535937 -3852.1321 -823.91879 0 1068900 -823.93665 -823.93665 -28.017818 -11.34254 -38.720453 -33.990462 -823.93665 0 1069000 -823.93683 -823.93683 3.9858592 3.3199572 5.80883 2.8287903 -823.93683 0 1069100 -823.93684 -823.93684 -0.16462699 0.62838562 0.27660071 -1.3988673 -823.93684 0 1069200 -823.93684 -823.93684 -0.5676503 -0.26831038 -0.74446578 -0.69017472 -823.93684 0 1069300 -823.93684 -823.93684 0.14889076 -0.023523297 0.16562447 0.30457112 -823.93684 0 1069400 -823.93684 -823.93684 -0.02141989 0.0060418534 -0.0080260815 -0.062275441 -823.93684 0 1069500 -823.93684 -823.93684 0.00757932 -0.001347324 -0.014636112 0.038721397 -823.93684 0 1069600 -823.93684 -823.93684 -0.00029268834 -0.00020020782 -0.00037877937 -0.00029907783 -823.93684 0 1069700 -823.93684 -823.93684 2.6895075e-07 5.4209263e-07 4.1950121e-08 2.228095e-07 -823.93684 0 1069754 -823.93684 -823.93684 -2.0691766e-08 -5.3944039e-08 -1.7953066e-08 9.8218079e-09 -823.93684 0 Loop time of 1.34096 on 1 procs for 932 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 = -823.918793042 -823.936836808 -823.936836808 Force two-norm initial, final = 4.70531 6.87529e-11 Force max component initial, final = 4.54077 6.35649e-11 Final line search alpha, max atom move = 1 6.35649e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 77.64 Neigh | 0.13722 | 0.13722 | 0.13722 | 0.0 | 10.23 Comm | 0.049031 | 0.049031 | 0.049031 | 0.0 | 3.66 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.1127 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069754 -824.25048 -824.25048 -1461.4924 285.89355 -9.3404618 -4661.0302 -824.25048 0 1069800 -824.2762 -824.2762 -40.262931 -65.152409 -20.067618 -35.568765 -824.2762 0 1069900 -824.27726 -824.27726 23.313054 -74.486051 126.62473 17.800484 -824.27726 0 1070000 -824.27743 -824.27743 -2.4874043 -2.4131376 -1.9403903 -3.1086849 -824.27743 0 1070100 -824.27744 -824.27744 -0.17756222 7.3470949 -4.4836051 -3.3961764 -824.27744 0 1070200 -824.27744 -824.27744 0.1245971 -0.0025487567 0.2712321 0.10510795 -824.27744 0 1070300 -824.27744 -824.27744 -0.028721168 0.35431936 -0.30374226 -0.1367406 -824.27744 0 1070400 -824.27744 -824.27744 0.073283923 -0.36240286 0.27903659 0.30321804 -824.27744 0 1070500 -824.27744 -824.27744 0.015909969 -0.0465427 0.10318327 -0.0089106604 -824.27744 0 1070600 -824.27744 -824.27744 -0.015926856 0.012963731 -0.035905324 -0.024838975 -824.27744 0 1070700 -824.27744 -824.27744 -2.833567e-05 5.9540064e-05 -6.5848228e-06 -0.00013796225 -824.27744 0 1070800 -824.27744 -824.27744 -1.2129342e-06 -7.766755e-06 6.2095943e-07 3.506993e-06 -824.27744 0 1070900 -824.27744 -824.27744 -7.1762155e-08 -2.354533e-07 -2.2190478e-07 2.4207162e-07 -824.27744 0 1070940 -824.27744 -824.27744 1.737431e-08 9.0850848e-08 8.7059168e-08 -1.2578709e-07 -824.27744 0 Loop time of 1.69107 on 1 procs for 1186 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 = -824.250480037 -824.277437716 -824.277437716 Force two-norm initial, final = 5.6893 2.10087e-10 Force max component initial, final = 5.49249 1.48225e-10 Final line search alpha, max atom move = 1 1.48225e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3172 | 1.3172 | 1.3172 | 0.0 | 77.89 Neigh | 0.16741 | 0.16741 | 0.16741 | 0.0 | 9.90 Comm | 0.062124 | 0.062124 | 0.062124 | 0.0 | 3.67 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.06 Other | | 0.143 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070940 -824.65132 -824.65132 -1720.5707 280.32901 -3.1289826 -5438.9123 -824.65132 0 1071000 -824.68742 -824.68742 59.059473 11.082605 25.306681 140.78913 -824.68742 0 1071100 -824.68892 -824.68892 23.79761 38.810864 8.2817914 24.300175 -824.68892 0 1071200 -824.68893 -824.68893 -1.6339681 -2.1868845 -0.60226224 -2.1127575 -824.68893 0 1071300 -824.68894 -824.68894 -1.139634 -1.160068 -1.0880834 -1.1707506 -824.68894 0 1071400 -824.68894 -824.68894 0.11106916 0.10063137 0.0050511978 0.22752492 -824.68894 0 1071500 -824.68894 -824.68894 -0.0061514909 -0.018340504 -0.018863769 0.018749801 -824.68894 0 1071505 -824.68894 -824.68894 0.032075213 0.049023151 0.023846679 0.023355809 -824.68894 0 Loop time of 0.88001 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 = -824.65132159 -824.688935808 -824.688935808 Force two-norm initial, final = 6.63739 9.0749e-05 Force max component initial, final = 6.40661 5.77157e-05 Final line search alpha, max atom move = 1 5.77157e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62725 | 0.62725 | 0.62725 | 0.0 | 71.28 Neigh | 0.14798 | 0.14798 | 0.14798 | 0.0 | 16.82 Comm | 0.034376 | 0.034376 | 0.034376 | 0.0 | 3.91 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.05 Other | | 0.06981 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59397 ave 59397 max 59397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59397 Ave neighs/atom = 512.043 Neighbor list builds = 163 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071505 -825.12428 -825.12428 -1993.8678 208.17175 4.8770359 -6194.6523 -825.12428 0 1071600 -825.17361 -825.17361 47.130728 73.129583 44.418727 23.843874 -825.17361 0 1071700 -825.17418 -825.17418 -23.199613 -9.4525294 -16.364077 -43.782234 -825.17418 0 1071800 -825.17419 -825.17419 0.80450598 3.7722693 0.48272294 -1.8414744 -825.17419 0 1071900 -825.17419 -825.17419 1.8343161 3.1199 0.21235169 2.1706965 -825.17419 0 1072000 -825.17419 -825.17419 1.0241878 2.3685519 0.12005232 0.58395917 -825.17419 0 1072100 -825.17419 -825.17419 -0.0044167212 0.00014267673 -0.019339875 0.0059470342 -825.17419 0 1072200 -825.17419 -825.17419 -0.0042692473 0.006668568 -0.0020018732 -0.017474437 -825.17419 0 1072300 -825.17419 -825.17419 -0.00084126235 -0.00081159875 -0.001362211 -0.00034997727 -825.17419 0 1072347 -825.17419 -825.17419 0.00034395563 0.00040408359 0.00064957844 -2.1795126e-05 -825.17419 0 Loop time of 1.2512 on 1 procs for 842 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 = -825.124278068 -825.174190987 -825.174190987 Force two-norm initial, final = 7.55607 1.96576e-06 Force max component initial, final = 7.29345 7.64442e-07 Final line search alpha, max atom move = 1 7.64442e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9412 | 0.9412 | 0.9412 | 0.0 | 75.22 Neigh | 0.15891 | 0.15891 | 0.15891 | 0.0 | 12.70 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 3.75 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1033 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59458 ave 59458 max 59458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59458 Ave neighs/atom = 512.569 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072347 -825.67065 -825.67065 -2256.0971 98.228201 39.495753 -6906.0152 -825.67065 0 1072400 -825.73051 -825.73051 -423.1557 -820.37875 -11.622843 -437.46551 -825.73051 0 1072500 -825.73373 -825.73373 13.145602 21.30911 15.477411 2.6502851 -825.73373 0 1072600 -825.73384 -825.73384 -2.9672459 3.3823133 -10.092528 -2.1915236 -825.73384 0 1072700 -825.73385 -825.73385 -2.3944516 4.6097636 -8.6124426 -3.1806759 -825.73385 0 1072800 -825.73385 -825.73385 5.3112916 2.4347807 8.2710595 5.2280347 -825.73385 0 1072900 -825.73385 -825.73385 0.46754591 -0.77630409 0.81528107 1.3636607 -825.73385 0 1073000 -825.73385 -825.73385 -0.024405873 -0.092640935 0.060322711 -0.040899395 -825.73385 0 1073019 -825.73385 -825.73385 0.06189034 -0.07685451 0.14691154 0.11561399 -825.73385 0 Loop time of 1.04244 on 1 procs for 672 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 = -825.670652063 -825.733849436 -825.733849436 Force two-norm initial, final = 8.42095 0.000238939 Force max component initial, final = 8.12672 0.00017279 Final line search alpha, max atom move = 1 0.00017279 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7525 | 0.7525 | 0.7525 | 0.0 | 72.19 Neigh | 0.16781 | 0.16781 | 0.16781 | 0.0 | 16.10 Comm | 0.039963 | 0.039963 | 0.039963 | 0.0 | 3.83 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.06 Other | | 0.08142 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59506 ave 59506 max 59506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59506 Ave neighs/atom = 512.983 Neighbor list builds = 184 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 : 1073019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073019 -826.28666 -826.28666 -2465.2343 -63.687698 100.38398 -7432.3992 -826.28666 0 1073100 -826.36027 -826.36027 40.092196 111.64126 98.784469 -90.149144 -826.36027 0 1073200 -826.36208 -826.36208 -8.0434257 -0.84836371 -4.2391682 -19.042745 -826.36208 0 1073300 -826.36211 -826.36211 -32.6966 -12.612473 -38.782329 -46.694997 -826.36211 0 1073400 -826.36212 -826.36212 3.0570697 -2.6137704 3.7218495 8.0631301 -826.36212 0 1073500 -826.36212 -826.36212 0.02052235 -1.4495417 1.1863932 0.32471551 -826.36212 0 1073600 -826.36213 -826.36213 0.0096987143 -0.35164203 0.17425339 0.20648479 -826.36213 0 1073700 -826.36213 -826.36213 -0.0043583301 -0.021256774 0.052532286 -0.044350502 -826.36213 0 1073800 -826.36213 -826.36213 -7.1709445e-05 -5.4238687e-05 -4.8707959e-05 -0.00011218169 -826.36213 0 1073900 -826.36213 -826.36213 -1.2760216e-06 -1.0559241e-06 -1.1577359e-06 -1.6144047e-06 -826.36213 0 1073968 -826.36213 -826.36213 5.2012401e-09 3.3278436e-09 2.4017315e-09 9.8741453e-09 -826.36213 0 Loop time of 1.46338 on 1 procs for 949 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 = -826.286663919 -826.362125105 -826.362125105 Force two-norm initial, final = 9.06984 5.18258e-11 Force max component initial, final = 8.74105 1.27236e-11 Final line search alpha, max atom move = 1 1.27236e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0679 | 1.0679 | 1.0679 | 0.0 | 72.97 Neigh | 0.22435 | 0.22435 | 0.22435 | 0.0 | 15.33 Comm | 0.055125 | 0.055125 | 0.055125 | 0.0 | 3.77 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.06 Other | | 0.1149 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 246 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073968 -826.95843 -826.95843 -2622.12 -304.39005 202.5706 -7764.5406 -826.95843 0 1074000 -827.03555 -827.03555 13.39591 405.07976 19.161436 -384.05347 -827.03555 0 1074100 -827.04231 -827.04231 -25.797802 -130.76525 31.608506 21.76334 -827.04231 0 1074200 -827.0428 -827.0428 -12.552941 -13.454664 -21.489428 -2.7147311 -827.0428 0 1074300 -827.04281 -827.04281 -0.81946322 5.2778246 -7.0870717 -0.64914251 -827.04281 0 1074400 -827.04282 -827.04282 0.67065008 0.17506057 0.36812144 1.4687682 -827.04282 0 1074500 -827.04282 -827.04282 0.21426426 0.51592315 -1.0597927 1.1866623 -827.04282 0 1074600 -827.04282 -827.04282 0.035774923 0.068001041 0.11158425 -0.072260523 -827.04282 0 1074700 -827.04282 -827.04282 -1.7148686e-06 0.0026049005 0.00014328158 -0.0027533267 -827.04282 0 1074713 -827.04282 -827.04282 0.00045526668 0.0046784218 -0.0015127387 -0.0017998831 -827.04282 0 Loop time of 1.22903 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 = -826.958430131 -827.04281554 -827.04281554 Force two-norm initial, final = 9.48933 1.04154e-05 Force max component initial, final = 9.12602 5.4946e-06 Final line search alpha, max atom move = 1 5.4946e-06 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.839 | 0.839 | 0.839 | 0.0 | 68.27 Neigh | 0.24995 | 0.24995 | 0.24995 | 0.0 | 20.34 Comm | 0.048201 | 0.048201 | 0.048201 | 0.0 | 3.92 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.05 Other | | 0.09108 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 273 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074713 -827.65705 -827.65705 -2687.1766 -627.83174 328.01728 -7761.7153 -827.65705 0 1074800 -827.74071 -827.74071 -4.678614 0.55024511 76.346362 -90.932449 -827.74071 0 1074900 -827.74268 -827.74268 -6.7222831 -2.1603077 -2.2919781 -15.714563 -827.74268 0 1075000 -827.74276 -827.74276 13.769528 26.981732 -25.52064 39.847493 -827.74276 0 1075100 -827.74277 -827.74277 -0.35084903 -0.50219633 -0.22857497 -0.32177579 -827.74277 0 1075200 -827.74277 -827.74277 0.36999642 0.64795328 -0.11833077 0.58036676 -827.74277 0 1075300 -827.74277 -827.74277 -0.040713151 -0.11326681 0.0056011972 -0.014473838 -827.74277 0 1075400 -827.74277 -827.74277 -0.0025514454 -0.025358915 0.047141152 -0.029436573 -827.74277 0 1075500 -827.74277 -827.74277 -0.0023577777 -0.0025114947 -0.0021504478 -0.0024113906 -827.74277 0 1075600 -827.74277 -827.74277 -7.8104889e-07 -0.00011573615 8.2299331e-05 3.1093674e-05 -827.74277 0 1075700 -827.74277 -827.74277 1.5005298e-06 -5.6557848e-06 4.8815021e-06 5.2758722e-06 -827.74277 0 1075712 -827.74277 -827.74277 1.4495131e-06 4.6108831e-06 1.6040287e-05 -1.6302631e-05 -827.74277 0 Loop time of 1.50435 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.657053469 -827.742767974 -827.742767974 Force two-norm initial, final = 9.51723 2.75009e-08 Force max component initial, final = 9.11688 1.91508e-08 Final line search alpha, max atom move = 1 1.91508e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1215 | 1.1215 | 1.1215 | 0.0 | 74.55 Neigh | 0.20495 | 0.20495 | 0.20495 | 0.0 | 13.62 Comm | 0.056104 | 0.056104 | 0.056104 | 0.0 | 3.73 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.1207 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 225 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075712 -828.33055 -828.33055 -2518.4591 -1008.576 616.28452 -7163.0859 -828.33055 0 1075800 -828.40441 -828.40441 -409.87759 -734.98974 67.108362 -561.7514 -828.40441 0 1075900 -828.40534 -828.40534 17.713585 -4.4231321 26.812439 30.751448 -828.40534 0 1076000 -828.40536 -828.40536 -15.641179 -16.279762 -14.64989 -15.993886 -828.40536 0 1076100 -828.40537 -828.40537 1.5650731 1.2063181 1.0939303 2.3949709 -828.40537 0 1076200 -828.40537 -828.40537 -0.0099466526 -0.016804595 0.10248076 -0.11551612 -828.40537 0 1076251 -828.40537 -828.40537 0.017253838 -0.16611026 0.068127433 0.14974434 -828.40537 0 Loop time of 0.89662 on 1 procs for 539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.330547593 -828.405366695 -828.405366695 Force two-norm initial, final = 8.86758 0.000350259 Force max component initial, final = 8.40854 0.000194869 Final line search alpha, max atom move = 1 0.000194869 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60694 | 0.60694 | 0.60694 | 0.0 | 67.69 Neigh | 0.18768 | 0.18768 | 0.18768 | 0.0 | 20.93 Comm | 0.035412 | 0.035412 | 0.035412 | 0.0 | 3.95 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.05 Other | | 0.06602 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 206 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076251 -828.90396 -828.90396 -2159.5401 -1436.8766 925.35584 -5967.0995 -828.90396 0 1076300 -828.9524 -828.9524 44.714515 -245.87837 328.62614 51.395777 -828.9524 0 1076400 -828.95462 -828.95462 2.0704477 35.050681 -17.148473 -11.690864 -828.95462 0 1076500 -828.95465 -828.95465 11.326619 -2.4188049 7.4621233 28.936538 -828.95465 0 1076600 -828.95465 -828.95465 -1.160024 -1.3049563 0.87170928 -3.0468248 -828.95465 0 1076700 -828.95465 -828.95465 0.010786536 -0.096398668 -0.055255044 0.18401332 -828.95465 0 1076800 -828.95465 -828.95465 -0.021363587 -0.044375113 -0.056565989 0.036850341 -828.95465 0 1076900 -828.95465 -828.95465 0.17031725 0.15687507 0.24193042 0.11214627 -828.95465 0 1077000 -828.95465 -828.95465 -0.0041645506 -0.0039437084 -0.00040388075 -0.0081460626 -828.95465 0 1077100 -828.95465 -828.95465 -2.8919892e-06 -3.1518284e-05 -2.1401744e-05 4.424406e-05 -828.95465 0 1077200 -828.95465 -828.95465 2.7262789e-07 2.915316e-07 2.2197641e-07 3.0437568e-07 -828.95465 0 1077280 -828.95465 -828.95465 -5.6329116e-09 -7.2897901e-09 -7.1863884e-09 -2.4225562e-09 -828.95465 0 Loop time of 1.49899 on 1 procs for 1029 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 = -828.903960911 -828.954649637 -828.954649637 Force two-norm initial, final = 7.56526 1.41948e-11 Force max component initial, final = 7.00069 8.54886e-12 Final line search alpha, max atom move = 1 8.54886e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 77.37 Neigh | 0.15901 | 0.15901 | 0.15901 | 0.0 | 10.61 Comm | 0.054497 | 0.054497 | 0.054497 | 0.0 | 3.64 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.06 Other | | 0.1246 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 173 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077280 -829.29342 -829.29342 -1504.5527 -1887.7946 1346.0201 -3971.8837 -829.29342 0 1077300 -829.31264 -829.31264 -29.60488 88.928788 -181.23413 3.4906985 -829.31264 0 1077400 -829.31543 -829.31543 57.064721 71.766053 75.852238 23.575873 -829.31543 0 1077500 -829.31561 -829.31561 -0.14938699 16.170367 -18.922051 2.3035235 -829.31561 0 1077600 -829.31561 -829.31561 -1.0366195 -1.0188631 -1.4486536 -0.6423417 -829.31561 0 1077700 -829.31561 -829.31561 0.23901652 0.57869449 -0.043256406 0.18161147 -829.31561 0 1077800 -829.31561 -829.31561 -0.31844451 0.41350541 0.022917316 -1.3917563 -829.31561 0 1077900 -829.31561 -829.31561 -0.058654709 -0.18290253 -0.11475705 0.12169546 -829.31561 0 1078000 -829.31561 -829.31561 -0.0080328873 0.026134731 -0.021416322 -0.028817071 -829.31561 0 1078100 -829.31561 -829.31561 -0.0088839294 -0.0028286574 -0.014271393 -0.0095517378 -829.31561 0 1078200 -829.31561 -829.31561 -4.1946361e-06 -7.4392026e-06 -7.8244883e-06 2.6797824e-06 -829.31561 0 1078294 -829.31561 -829.31561 -5.7958591e-07 -5.9591174e-07 -5.9168661e-07 -5.5115939e-07 -829.31561 0 Loop time of 1.50085 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.293421491 -829.315611915 -829.315611915 Force two-norm initial, final = 5.56573 2.1064e-09 Force max component initial, final = 4.65783 6.98728e-10 Final line search alpha, max atom move = 1 6.98728e-10 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1426 | 1.1426 | 1.1426 | 0.0 | 76.13 Neigh | 0.17721 | 0.17721 | 0.17721 | 0.0 | 11.81 Comm | 0.055992 | 0.055992 | 0.055992 | 0.0 | 3.73 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.06 Other | | 0.124 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078294 -829.44605 -829.44605 -547.11203 -1940.6453 1760.8953 -1461.5861 -829.44605 0 1078300 -829.44851 -829.44851 -944.99779 -1010.0334 -721.82539 -1103.1346 -829.44851 0 1078400 -829.44952 -829.44952 63.854488 71.012643 62.318929 58.231891 -829.44952 0 1078500 -829.44954 -829.44954 -1.4753703 -2.8721821 -0.54669155 -1.0072374 -829.44954 0 1078600 -829.44954 -829.44954 0.46261813 -0.50761975 0.51859282 1.3768813 -829.44954 0 1078700 -829.44954 -829.44954 -0.18974138 -0.59380439 0.41952705 -0.39494679 -829.44954 0 1078800 -829.44954 -829.44954 0.19132926 0.22989792 0.060282756 0.2838071 -829.44954 0 1078900 -829.44954 -829.44954 0.016914541 0.027308336 0.037145863 -0.013710578 -829.44954 0 1079000 -829.44954 -829.44954 -0.00077792291 -0.00072560061 -0.00078255063 -0.00082561751 -829.44954 0 1079100 -829.44954 -829.44954 -1.2380586e-06 -1.1995028e-06 -8.4374511e-07 -1.6709279e-06 -829.44954 0 1079200 -829.44954 -829.44954 3.9972537e-08 4.8704969e-08 5.8866979e-08 1.2345663e-08 -829.44954 0 1079243 -829.44954 -829.44954 -2.0382216e-08 1.7943225e-08 3.5705457e-08 -1.1479533e-07 -829.44954 0 Loop time of 1.33697 on 1 procs for 949 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 = -829.446054402 -829.449541542 -829.449541542 Force two-norm initial, final = 3.55589 1.46867e-10 Force max component initial, final = 2.27515 1.34587e-10 Final line search alpha, max atom move = 1 1.34587e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 79.54 Neigh | 0.10846 | 0.10846 | 0.10846 | 0.0 | 8.11 Comm | 0.048262 | 0.048262 | 0.048262 | 0.0 | 3.61 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.06 Other | | 0.1158 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079243 -829.37636 -829.37636 304.27831 -1923.4455 2012.8064 823.47398 -829.37636 0 1079300 -829.37782 -829.37782 -5.784703 -2.3647152 -11.530452 -3.4589421 -829.37782 0 1079400 -829.37786 -829.37786 -1.3563758 -0.19835322 -4.7612721 0.89049783 -829.37786 0 1079500 -829.37786 -829.37786 0.058276256 0.0054461025 0.05239159 0.11699108 -829.37786 0 1079600 -829.37786 -829.37786 0.00081232876 -0.0040987346 0.025562046 -0.019026325 -829.37786 0 1079700 -829.37786 -829.37786 -4.7801219e-05 -3.316569e-05 -2.682737e-05 -8.3410599e-05 -829.37786 0 1079800 -829.37786 -829.37786 -1.7668738e-06 2.7434052e-06 -9.1794391e-08 -7.9522322e-06 -829.37786 0 1079877 -829.37786 -829.37786 3.5832508e-08 6.2372937e-08 -2.1314597e-08 6.6439185e-08 -829.37786 0 Loop time of 0.893537 on 1 procs for 634 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 = -829.37635749 -829.377857299 -829.377857299 Force two-norm initial, final = 3.41605 1.21948e-10 Force max component initial, final = 2.35952 7.78819e-11 Final line search alpha, max atom move = 1 7.78819e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71051 | 0.71051 | 0.71051 | 0.0 | 79.52 Neigh | 0.072943 | 0.072943 | 0.072943 | 0.0 | 8.16 Comm | 0.032115 | 0.032115 | 0.032115 | 0.0 | 3.59 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.06 Other | | 0.07731 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079877 -829.15767 -829.15767 929.55556 -1734.8888 2062.1485 2461.4069 -829.15767 0 1079900 -829.16505 -829.16505 -333.74334 -557.37716 85.655246 -529.50809 -829.16505 0 1080000 -829.16588 -829.16588 14.766409 32.223308 8.868927 3.2069909 -829.16588 0 1080100 -829.16591 -829.16591 0.1736093 0.45486593 0.44098753 -0.37502555 -829.16591 0 1080200 -829.16591 -829.16591 -1.5451154 -1.1001041 -1.4154831 -2.1197591 -829.16591 0 1080300 -829.16591 -829.16591 -0.19457852 -0.10270661 -0.31994558 -0.16108337 -829.16591 0 1080400 -829.16591 -829.16591 -0.20131485 -0.15736213 -0.18339223 -0.26319019 -829.16591 0 1080500 -829.16591 -829.16591 -0.17083109 -0.12817049 -0.18221214 -0.20211065 -829.16591 0 1080600 -829.16591 -829.16591 -0.12358407 -0.23619399 -0.6545428 0.51998459 -829.16591 0 1080682 -829.16591 -829.16591 -0.0016074666 0.068574469 -0.0042830048 -0.069113863 -829.16591 0 Loop time of 1.17796 on 1 procs for 805 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 = -829.157673202 -829.165907604 -829.165907604 Force two-norm initial, final = 4.36755 0.000114901 Force max component initial, final = 2.88554 8.10193e-05 Final line search alpha, max atom move = 1 8.10193e-05 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92988 | 0.92988 | 0.92988 | 0.0 | 78.94 Neigh | 0.10804 | 0.10804 | 0.10804 | 0.0 | 9.17 Comm | 0.041703 | 0.041703 | 0.041703 | 0.0 | 3.54 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.09747 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 119 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080682 -828.87442 -828.87442 1304.0204 -1405.4336 1959.6456 3357.8491 -828.87442 0 1080700 -828.88669 -828.88669 122.90922 28.924385 128.69407 211.10921 -828.88669 0 1080800 -828.88836 -828.88836 23.622766 21.940942 21.931861 26.995494 -828.88836 0 1080900 -828.88838 -828.88838 2.0456994 2.1394046 2.5187383 1.4789552 -828.88838 0 1081000 -828.88838 -828.88838 1.9506865 1.3987264 2.2261252 2.2272079 -828.88838 0 1081100 -828.88838 -828.88838 -0.052786319 0.26814981 -0.34356565 -0.082943115 -828.88838 0 1081200 -828.88838 -828.88838 -0.0072230742 -0.0010721817 0.013341999 -0.03393904 -828.88838 0 1081300 -828.88838 -828.88838 -0.00035457901 -0.0006552618 8.6221922e-06 -0.00041709742 -828.88838 0 1081400 -828.88838 -828.88838 -3.2936001e-06 -1.2341968e-06 -5.84019e-06 -2.8064134e-06 -828.88838 0 1081500 -828.88838 -828.88838 3.5429767e-08 -3.0455372e-09 -6.0488539e-09 1.1538369e-07 -828.88838 0 1081506 -828.88838 -828.88838 9.0767902e-09 1.172245e-07 -6.8571612e-08 -2.1422521e-08 -828.88838 0 Loop time of 1.18757 on 1 procs for 824 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 = -828.874423381 -828.888379376 -828.888379376 Force two-norm initial, final = 4.98565 2.53859e-10 Force max component initial, final = 3.93708 1.37504e-10 Final line search alpha, max atom move = 1 1.37504e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92518 | 0.92518 | 0.92518 | 0.0 | 77.91 Neigh | 0.11855 | 0.11855 | 0.11855 | 0.0 | 9.98 Comm | 0.043231 | 0.043231 | 0.043231 | 0.0 | 3.64 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Other | | 0.09972 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081506 -828.58896 -828.58896 1356.4259 -1164.6144 1690.2604 3543.6317 -828.58896 0 1081600 -828.60366 -828.60366 47.708562 1.0118431 55.855538 86.258305 -828.60366 0 1081700 -828.60381 -828.60381 -1.8918098 -5.1078065 -0.74963222 0.18200918 -828.60381 0 1081800 -828.60381 -828.60381 5.3376161 -10.72327 14.047598 12.68852 -828.60381 0 1081900 -828.60381 -828.60381 0.037823997 -0.33502151 0.092531385 0.35596211 -828.60381 0 1082000 -828.60381 -828.60381 -0.0022015169 0.0027865917 -0.0037114988 -0.0056796436 -828.60381 0 1082100 -828.60381 -828.60381 -6.2402864e-06 -1.529126e-05 1.9625948e-05 -2.3055547e-05 -828.60381 0 1082200 -828.60381 -828.60381 1.0760047e-09 -8.5518812e-09 -1.4701142e-10 1.1926907e-08 -828.60381 0 1082274 -828.60381 -828.60381 -6.0135274e-08 -8.3434952e-08 1.5861352e-09 -9.8557007e-08 -828.60381 0 Loop time of 1.16646 on 1 procs for 768 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 = -828.588962648 -828.603812277 -828.603812277 Force two-norm initial, final = 4.95116 1.53242e-10 Force max component initial, final = 4.15585 1.15579e-10 Final line search alpha, max atom move = 1 1.15579e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86461 | 0.86461 | 0.86461 | 0.0 | 74.12 Neigh | 0.1638 | 0.1638 | 0.1638 | 0.0 | 14.04 Comm | 0.04388 | 0.04388 | 0.04388 | 0.0 | 3.76 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.06 Other | | 0.09337 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 181 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082274 -828.3386 -828.3386 1146.9988 -924.26003 1317.6552 3047.6013 -828.3386 0 1082300 -828.3491 -828.3491 80.660985 -20.685509 160.59819 102.07027 -828.3491 0 1082400 -828.35006 -828.35006 4.990943 8.0825117 8.0606552 -1.1703379 -828.35006 0 1082500 -828.35009 -828.35009 0.50987841 -11.389682 1.5835736 11.335743 -828.35009 0 1082600 -828.35009 -828.35009 1.7575628 -0.66257598 2.4702919 3.4649725 -828.35009 0 1082700 -828.35009 -828.35009 0.0032077918 -0.0039319986 0.014177558 -0.00062218359 -828.35009 0 1082800 -828.35009 -828.35009 1.0138403e-05 4.3652237e-06 0.00012006028 -9.4010291e-05 -828.35009 0 1082900 -828.35009 -828.35009 2.1504192e-06 -6.7615949e-05 1.4613593e-06 7.2605847e-05 -828.35009 0 1082989 -828.35009 -828.35009 -5.0014668e-06 -4.4245821e-06 -4.4682744e-06 -6.1115439e-06 -828.35009 0 Loop time of 1.0848 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.338603536 -828.350093456 -828.350093456 Force two-norm initial, final = 4.1814 1.03177e-08 Force max component initial, final = 3.57498 7.16884e-09 Final line search alpha, max atom move = 1 7.16884e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79834 | 0.79834 | 0.79834 | 0.0 | 73.59 Neigh | 0.15798 | 0.15798 | 0.15798 | 0.0 | 14.56 Comm | 0.041056 | 0.041056 | 0.041056 | 0.0 | 3.78 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.06 Other | | 0.08669 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082989 -828.14196 -828.14196 906.96733 -662.06088 971.2495 2411.7134 -828.14196 0 1083000 -828.14773 -828.14773 -176.13842 -308.67968 -191.67905 -28.056511 -828.14773 0 1083100 -828.14916 -828.14916 10.127643 47.937672 -31.337002 13.782259 -828.14916 0 1083200 -828.14917 -828.14917 -1.3893142 -2.6063185 -3.0101701 1.448546 -828.14917 0 1083300 -828.14917 -828.14917 0.58223673 1.2757642 -1.2823748 1.7533208 -828.14917 0 1083400 -828.14917 -828.14917 0.15447182 0.38294342 0.42460182 -0.34412977 -828.14917 0 1083500 -828.14917 -828.14917 0.32280487 0.11941982 0.15503113 0.69396367 -828.14917 0 1083600 -828.14917 -828.14917 0.1925685 0.4513514 0.25881183 -0.13245774 -828.14917 0 1083700 -828.14917 -828.14917 0.17358882 0.31963981 0.4191661 -0.21803944 -828.14917 0 1083800 -828.14917 -828.14917 0.0072373927 -0.0027604397 0.015209746 0.0092628722 -828.14917 0 1083900 -828.14917 -828.14917 -1.5686813e-06 4.8145647e-06 1.37725e-05 -2.3293109e-05 -828.14917 0 1083918 -828.14917 -828.14917 -0.00012498257 -6.4719064e-05 -0.00013278297 -0.00017744568 -828.14917 0 Loop time of 1.31203 on 1 procs for 929 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.141956785 -828.149167469 -828.149167469 Force two-norm initial, final = 3.25788 2.83631e-07 Force max component initial, final = 2.82964 2.0819e-07 Final line search alpha, max atom move = 1 2.0819e-07 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 79.21 Neigh | 0.11244 | 0.11244 | 0.11244 | 0.0 | 8.57 Comm | 0.047302 | 0.047302 | 0.047302 | 0.0 | 3.61 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.06 Other | | 0.112 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 124 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 : 1083918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083918 -828.0108 -828.0108 637.21527 -397.09431 652.11095 1656.6292 -828.0108 0 1084000 -828.01408 -828.01408 3.4026451 4.9197905 2.8024129 2.485732 -828.01408 0 1084100 -828.01413 -828.01413 3.4745669 0.75386892 7.092218 2.5776137 -828.01413 0 1084200 -828.01413 -828.01413 -1.0961126 -1.0616808 -2.8691397 0.64248272 -828.01413 0 1084300 -828.01413 -828.01413 0.069742169 -0.40424199 0.35993383 0.25353467 -828.01413 0 1084400 -828.01413 -828.01413 -0.029255538 -0.29818194 0.17813285 0.032282472 -828.01413 0 1084500 -828.01413 -828.01413 -0.088306576 -0.019347864 -0.18609541 -0.059476449 -828.01413 0 1084600 -828.01413 -828.01413 -0.00043527717 4.1377052e-05 0.0010002144 -0.0023474229 -828.01413 0 1084700 -828.01413 -828.01413 3.2454489e-06 2.8696933e-06 1.6807704e-06 5.1858829e-06 -828.01413 0 1084794 -828.01413 -828.01413 -2.8595601e-08 -1.0943211e-08 -4.5480849e-08 -2.9362744e-08 -828.01413 0 Loop time of 1.22913 on 1 procs for 876 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 = -828.010795549 -828.014127114 -828.014127114 Force two-norm initial, final = 2.21356 7.31556e-11 Force max component initial, final = 1.94404 5.33766e-11 Final line search alpha, max atom move = 1 5.33766e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9787 | 0.9787 | 0.9787 | 0.0 | 79.63 Neigh | 0.098144 | 0.098144 | 0.098144 | 0.0 | 7.98 Comm | 0.044333 | 0.044333 | 0.044333 | 0.0 | 3.61 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.06 Other | | 0.107 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084794 -827.95017 -827.95017 274.02747 -213.04179 281.15143 753.97277 -827.95017 0 1084800 -827.95065 -827.95065 -54.347387 -226.96956 220.23 -156.3026 -827.95065 0 1084900 -827.9509 -827.9509 -39.856172 -129.10043 28.060033 -18.52812 -827.9509 0 1085000 -827.9509 -827.9509 1.3615343 1.0800864 3.2503427 -0.24582633 -827.9509 0 1085100 -827.9509 -827.9509 -0.066991372 0.36512058 -0.77331583 0.20722114 -827.9509 0 1085200 -827.9509 -827.9509 -0.006890562 -0.0036262827 -0.014418077 -0.0026273265 -827.9509 0 1085300 -827.9509 -827.9509 -0.00086294996 0.0049643165 -0.0034728394 -0.004080327 -827.9509 0 1085348 -827.9509 -827.9509 -1.7387606e-05 -0.00083946056 1.4987328e-05 0.00077231042 -827.9509 0 Loop time of 0.787617 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.950174423 -827.950902136 -827.950902136 Force two-norm initial, final = 1.01189 1.41171e-06 Force max component initial, final = 0.884885 9.85285e-07 Final line search alpha, max atom move = 1 9.85285e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61822 | 0.61822 | 0.61822 | 0.0 | 78.49 Neigh | 0.071958 | 0.071958 | 0.071958 | 0.0 | 9.14 Comm | 0.028984 | 0.028984 | 0.028984 | 0.0 | 3.68 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.06783 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1085348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085348 -827.96143 -827.96143 -53.183791 6.090233 -46.292315 -119.34929 -827.96143 0 1085400 -827.96144 -827.96144 -1.3816339 2.2593478 -1.5520531 -4.8521964 -827.96144 0 1085500 -827.96144 -827.96144 0.69891722 -1.1733866 1.8279951 1.4421431 -827.96144 0 1085600 -827.96144 -827.96144 0.66067899 0.1301141 -0.52831442 2.3802373 -827.96144 0 1085700 -827.96144 -827.96144 0.13953995 0.42238594 0.0053658662 -0.0091319509 -827.96144 0 1085800 -827.96144 -827.96144 -0.010238218 -0.00013850427 -0.099887707 0.069311559 -827.96144 0 1085900 -827.96144 -827.96144 0.00012022285 8.5884551e-05 0.0001013113 0.00017347269 -827.96144 0 1086000 -827.96144 -827.96144 1.195309e-05 8.7679545e-06 2.1508929e-05 5.5823874e-06 -827.96144 0 1086100 -827.96144 -827.96144 1.5955138e-07 7.9007226e-08 1.1156034e-07 2.8808658e-07 -827.96144 0 1086146 -827.96144 -827.96144 2.0962193e-07 1.858568e-07 1.7412366e-07 2.6888533e-07 -827.96144 0 Loop time of 1.03979 on 1 procs for 798 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.96142683 -827.961442834 -827.961442834 Force two-norm initial, final = 0.154966 4.41148e-10 Force max component initial, final = 0.140079 3.15588e-10 Final line search alpha, max atom move = 1 3.15588e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.881 | 0.881 | 0.881 | 0.0 | 84.73 Neigh | 0.025123 | 0.025123 | 0.025123 | 0.0 | 2.42 Comm | 0.036025 | 0.036025 | 0.036025 | 0.0 | 3.46 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.06 Other | | 0.09681 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1086146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086146 -828.04418 -828.04418 -376.86426 221.59757 -367.08073 -985.10962 -828.04418 0 1086200 -828.04534 -828.04534 -1.6600464 -4.2522986 4.0161176 -4.7439582 -828.04534 0 1086300 -828.04538 -828.04538 -2.3228793 -0.44502786 2.851132 -9.374742 -828.04538 0 1086400 -828.04538 -828.04538 0.90865724 -2.2176641 4.0089105 0.93472538 -828.04538 0 1086500 -828.04538 -828.04538 -0.16969009 -0.16800598 -0.16377242 -0.17729188 -828.04538 0 1086600 -828.04538 -828.04538 -0.013304901 -0.12124094 0.025482397 0.055843836 -828.04538 0 1086700 -828.04538 -828.04538 -0.00072942817 -0.005323943 0.0014843419 0.0016513166 -828.04538 0 1086800 -828.04538 -828.04538 -4.3477307e-05 -0.00025191141 1.9977909e-05 0.00010150158 -828.04538 0 1086884 -828.04538 -828.04538 -8.9663689e-08 1.0597963e-05 -1.8538412e-05 7.6714577e-06 -828.04538 0 Loop time of 1.05936 on 1 procs for 738 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 = -828.044176599 -828.045383575 -828.045383575 Force two-norm initial, final = 1.3034 7.07446e-08 Force max component initial, final = 1.1562 2.17568e-08 Final line search alpha, max atom move = 1 2.17568e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81263 | 0.81263 | 0.81263 | 0.0 | 76.71 Neigh | 0.11673 | 0.11673 | 0.11673 | 0.0 | 11.02 Comm | 0.040408 | 0.040408 | 0.040408 | 0.0 | 3.81 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.06 Other | | 0.08887 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 129 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086884 -828.196 -828.196 -650.19696 494.34768 -679.73213 -1765.2064 -828.196 0 1086900 -828.19945 -828.19945 124.92323 195.38684 385.20953 -205.82668 -828.19945 0 1087000 -828.20001 -828.20001 2.0985887 10.380308 -0.6303253 -3.4542168 -828.20001 0 1087100 -828.20004 -828.20004 -0.83026142 -0.64510578 -2.1640772 0.31839868 -828.20004 0 1087200 -828.20004 -828.20004 1.5105174 2.6871159 -0.48909725 2.3335335 -828.20004 0 1087300 -828.20004 -828.20004 -0.15335449 0.12050802 -0.56204059 -0.018530887 -828.20004 0 1087400 -828.20004 -828.20004 -0.13487178 -0.11543426 -0.14366157 -0.14551952 -828.20004 0 1087500 -828.20004 -828.20004 -0.073393326 -0.10722846 -0.076472101 -0.036479419 -828.20004 0 1087600 -828.20004 -828.20004 0.00087162585 0.095028755 -0.14043542 0.048021546 -828.20004 0 1087700 -828.20004 -828.20004 0.0010388602 0.0010492431 0.00079042567 0.001276912 -828.20004 0 1087800 -828.20004 -828.20004 0.0017032812 0.0015310065 0.0031679546 0.00041088253 -828.20004 0 1087900 -828.20004 -828.20004 7.9424571e-06 7.2452119e-05 -3.4114642e-05 -1.4510106e-05 -828.20004 0 1088000 -828.20004 -828.20004 2.5225954e-07 2.5213812e-07 1.6023911e-07 3.4440138e-07 -828.20004 0 1088015 -828.20004 -828.20004 -1.8376814e-08 -3.473681e-07 -3.8990176e-08 3.3122784e-07 -828.20004 0 Loop time of 1.60155 on 1 procs for 1131 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 = -828.195999076 -828.200041404 -828.200041404 Force two-norm initial, final = 2.37194 6.2073e-10 Force max component initial, final = 2.07163 4.07598e-10 Final line search alpha, max atom move = 1 4.07598e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2498 | 1.2498 | 1.2498 | 0.0 | 78.03 Neigh | 0.15532 | 0.15532 | 0.15532 | 0.0 | 9.70 Comm | 0.058856 | 0.058856 | 0.058856 | 0.0 | 3.67 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.06 Other | | 0.1364 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088015 -828.41042 -828.41042 -901.03105 700.02582 -978.47196 -2424.647 -828.41042 0 1088100 -828.41818 -828.41818 -16.635495 -15.763596 -50.310172 16.167283 -828.41818 0 1088200 -828.41831 -828.41831 2.6555894 1.3519369 -4.5721813 11.187012 -828.41831 0 1088300 -828.41831 -828.41831 -0.028086117 0.11616622 0.4188865 -0.61931107 -828.41831 0 1088400 -828.41831 -828.41831 1.2030661 0.79180932 0.98217621 1.8352127 -828.41831 0 1088500 -828.41831 -828.41831 0.0032929029 0.0045224608 0.0054213639 -6.511606e-05 -828.41831 0 1088600 -828.41831 -828.41831 3.4303508e-06 1.184036e-05 -7.6019755e-06 6.052668e-06 -828.41831 0 1088700 -828.41831 -828.41831 6.7285866e-07 7.4517928e-07 5.9257244e-07 6.8082427e-07 -828.41831 0 1088778 -828.41831 -828.41831 2.9381661e-10 2.4696702e-08 2.5600343e-08 -4.9415595e-08 -828.41831 0 Loop time of 1.14241 on 1 procs for 763 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.41041591 -828.418313488 -828.418313488 Force two-norm initial, final = 3.28508 7.35332e-11 Force max component initial, final = 2.84518 5.79882e-11 Final line search alpha, max atom move = 1 5.79882e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84297 | 0.84297 | 0.84297 | 0.0 | 73.79 Neigh | 0.16229 | 0.16229 | 0.16229 | 0.0 | 14.21 Comm | 0.04339 | 0.04339 | 0.04339 | 0.0 | 3.80 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.09296 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088778 -828.6733 -828.6733 -1100.601 905.28001 -1275.7918 -2931.2911 -828.6733 0 1088800 -828.68371 -828.68371 -30.199387 -50.369105 17.915432 -58.144488 -828.68371 0 1088900 -828.68501 -828.68501 -254.05104 -136.76165 -371.88082 -253.51065 -828.68501 0 1089000 -828.68506 -828.68506 -4.2963633 -5.8775134 2.1711133 -9.1826899 -828.68506 0 1089100 -828.68506 -828.68506 -0.61755099 -0.57209569 -0.34697466 -0.93358262 -828.68506 0 1089200 -828.68506 -828.68506 0.0038094652 0.036138764 0.068874192 -0.093584561 -828.68506 0 1089300 -828.68506 -828.68506 -0.0069319085 -0.0029401132 -0.0058367205 -0.012018892 -828.68506 0 1089400 -828.68506 -828.68506 -0.010263321 -0.013662033 -0.0053479589 -0.01177997 -828.68506 0 1089500 -828.68506 -828.68506 0.00033232897 0.00032441556 0.0011269519 -0.00045438053 -828.68506 0 1089551 -828.68506 -828.68506 1.8477822e-07 2.3693322e-07 7.3147673e-08 2.4425376e-07 -828.68506 0 Loop time of 1.12399 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.673300106 -828.685062007 -828.685062007 Force two-norm initial, final = 4.02893 5.39291e-10 Force max component initial, final = 3.43909 2.86579e-10 Final line search alpha, max atom move = 1 2.86579e-10 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85365 | 0.85365 | 0.85365 | 0.0 | 75.95 Neigh | 0.13382 | 0.13382 | 0.13382 | 0.0 | 11.91 Comm | 0.041988 | 0.041988 | 0.041988 | 0.0 | 3.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.09371 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089551 -828.96061 -828.96061 -1225.979 1130.6393 -1555.4805 -3253.0957 -828.96061 0 1089600 -828.97389 -828.97389 55.580319 296.639 -89.318741 -40.579297 -828.97389 0 1089700 -828.97462 -828.97462 3.0287776 2.3788897 0.11267589 6.5947673 -828.97462 0 1089800 -828.97467 -828.97467 1.425782 0.46132054 1.6648532 2.1511722 -828.97467 0 1089900 -828.97467 -828.97467 0.2190868 -0.0031841811 0.70456801 -0.044123428 -828.97467 0 1090000 -828.97467 -828.97467 0.0070448885 0.010509157 0.016493612 -0.0058681032 -828.97467 0 1090100 -828.97467 -828.97467 0.00040747891 0.00084390323 0.00040278282 -2.424933e-05 -828.97467 0 1090200 -828.97467 -828.97467 5.9709861e-05 4.3205248e-05 5.859e-05 7.7334336e-05 -828.97467 0 1090300 -828.97467 -828.97467 -6.5665094e-06 -3.4132974e-06 -3.3946136e-06 -1.2891617e-05 -828.97467 0 1090345 -828.97467 -828.97467 6.0711376e-08 1.959664e-07 6.8559597e-09 -2.0688228e-08 -828.97467 0 Loop time of 1.2223 on 1 procs for 794 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 = -828.960614897 -828.974672531 -828.974672531 Force two-norm initial, final = 4.5674 2.4652e-10 Force max component initial, final = 3.81582 2.29775e-10 Final line search alpha, max atom move = 1 2.29775e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92509 | 0.92509 | 0.92509 | 0.0 | 75.68 Neigh | 0.15491 | 0.15491 | 0.15491 | 0.0 | 12.67 Comm | 0.045264 | 0.045264 | 0.045264 | 0.0 | 3.70 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.06 Other | | 0.09619 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090345 -829.2318 -829.2318 -1096.2857 1409.4163 -1790.4293 -2907.8441 -829.2318 0 1090400 -829.24351 -829.24351 -24.302047 -147.36348 116.31843 -41.861091 -829.24351 0 1090500 -829.24387 -829.24387 13.585103 17.267643 17.667306 5.8203607 -829.24387 0 1090600 -829.24388 -829.24388 1.5225908 -2.9788364 4.1349531 3.4116558 -829.24388 0 1090700 -829.24388 -829.24388 0.0066159321 0.42675726 -0.47638319 0.069473725 -829.24388 0 1090800 -829.24388 -829.24388 0.46513237 0.28189313 0.55706406 0.55643992 -829.24388 0 1090900 -829.24388 -829.24388 -0.046346503 0.075538424 -0.44406727 0.22948933 -829.24388 0 1091000 -829.24388 -829.24388 0.32830193 0.3908075 0.44249178 0.15160652 -829.24388 0 1091100 -829.24388 -829.24388 0.072125112 0.032805271 0.005141275 0.17842879 -829.24388 0 1091200 -829.24388 -829.24388 0.029661584 -0.061281166 0.00077812586 0.14948779 -829.24388 0 1091215 -829.24388 -829.24388 -0.067805279 -0.09245647 -0.14395194 0.032992568 -829.24388 0 Loop time of 1.24538 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.231802256 -829.243882288 -829.243882288 Force two-norm initial, final = 4.4516 0.000210373 Force max component initial, final = 3.41005 0.000168805 Final line search alpha, max atom move = 1 0.000168805 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96359 | 0.96359 | 0.96359 | 0.0 | 77.37 Neigh | 0.12948 | 0.12948 | 0.12948 | 0.0 | 10.40 Comm | 0.045977 | 0.045977 | 0.045977 | 0.0 | 3.69 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.06 Other | | 0.1054 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091215 -829.42304 -829.42304 -758.05348 1679.7917 -1939.647 -2014.3052 -829.42304 0 1091300 -829.4291 -829.4291 -130.63513 -65.065218 -118.71564 -208.12454 -829.4291 0 1091400 -829.42916 -829.42916 -2.1369588 17.321017 -35.259402 11.527509 -829.42916 0 1091500 -829.42917 -829.42917 1.3241831 0.37875327 1.8898018 1.7039942 -829.42917 0 1091600 -829.42917 -829.42917 0.054360548 -0.083260031 0.025626362 0.22071531 -829.42917 0 1091700 -829.42917 -829.42917 -0.0032000072 0.010925194 0.0019986236 -0.022523839 -829.42917 0 1091800 -829.42917 -829.42917 -0.00013505074 0.0010831202 -0.0012992314 -0.00018904102 -829.42917 0 1091900 -829.42917 -829.42917 -1.4760304e-05 -0.00020151061 -8.2993119e-05 0.00024022282 -829.42917 0 1092000 -829.42917 -829.42917 3.1988927e-09 1.5472358e-08 1.7902532e-09 -7.6659329e-09 -829.42917 0 1092100 -829.42917 -829.42917 -3.7377467e-08 -6.2095482e-08 -2.5675833e-08 -2.4361085e-08 -829.42917 0 1092140 -829.42917 -829.42917 -2.710157e-08 -4.2139187e-08 -3.297612e-08 -6.1894041e-09 -829.42917 0 Loop time of 1.3142 on 1 procs for 925 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 = -829.423041202 -829.429165654 -829.429165654 Force two-norm initial, final = 3.89079 6.45885e-11 Force max component initial, final = 2.3617 4.9387e-11 Final line search alpha, max atom move = 1 4.9387e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 77.74 Neigh | 0.13008 | 0.13008 | 0.13008 | 0.0 | 9.90 Comm | 0.0487 | 0.0487 | 0.0487 | 0.0 | 3.71 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00077891 | 0.00077891 | 0.00077891 | 0.0 | 0.06 Other | | 0.1128 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092140 -829.45526 -829.45526 -106.75423 1926.5464 -1948.107 -298.7021 -829.45526 0 1092200 -829.45599 -829.45599 7.1265545 9.5539625 1.8922999 9.9334011 -829.45599 0 1092300 -829.45599 -829.45599 0.049452127 0.94627537 0.04676562 -0.84468461 -829.45599 0 1092400 -829.45599 -829.45599 0.010181131 -0.40956062 0.16549511 0.2746089 -829.45599 0 1092500 -829.45599 -829.45599 0.14417437 0.15251467 0.097879198 0.18212924 -829.45599 0 1092600 -829.45599 -829.45599 0.0068623427 0.011258867 0.0024890516 0.0068391098 -829.45599 0 1092700 -829.45599 -829.45599 0.00038033661 -0.0020058289 0.0011258937 0.002020945 -829.45599 0 1092769 -829.45599 -829.45599 -1.7291019e-05 -2.1160626e-05 1.3869719e-05 -4.4582151e-05 -829.45599 0 Loop time of 0.843175 on 1 procs for 629 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 = -829.455262793 -829.455992044 -829.455992044 Force two-norm initial, final = 3.23271 2.25598e-07 Force max component initial, final = 2.28377 5.22643e-08 Final line search alpha, max atom move = 1 5.22643e-08 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69316 | 0.69316 | 0.69316 | 0.0 | 82.21 Neigh | 0.042952 | 0.042952 | 0.042952 | 0.0 | 5.09 Comm | 0.030029 | 0.030029 | 0.030029 | 0.0 | 3.56 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.06 Other | | 0.07639 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1092769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092769 -829.25961 -829.25961 825.08946 2055.3391 -1778.9308 2198.8601 -829.25961 0 1092800 -829.26587 -829.26587 -34.846884 -46.657943 0.26863268 -58.151342 -829.26587 0 1092900 -829.26633 -829.26633 26.238256 49.018474 6.0500295 23.646264 -829.26633 0 1093000 -829.26634 -829.26634 -7.5661839 -10.149555 -7.692239 -4.8567576 -829.26634 0 1093100 -829.26634 -829.26634 -1.7093766 -1.0074685 -3.5731914 -0.54746968 -829.26634 0 1093200 -829.26634 -829.26634 -0.71646164 -1.0898235 0.22454124 -1.2841027 -829.26634 0 1093300 -829.26634 -829.26634 -0.1515833 -0.10946189 -0.41232322 0.06703522 -829.26634 0 1093400 -829.26634 -829.26634 0.1928537 0.11724668 0.32488066 0.13643376 -829.26634 0 1093500 -829.26634 -829.26634 0.012705303 -0.0053136741 0.029476046 0.013953537 -829.26634 0 1093600 -829.26634 -829.26634 1.0917927e-05 0.00011103658 -8.4687539e-05 6.4047412e-06 -829.26634 0 1093700 -829.26634 -829.26634 1.0696118e-06 1.2073977e-06 3.1366608e-07 1.6877717e-06 -829.26634 0 1093800 -829.26634 -829.26634 6.4763033e-08 1.1366195e-07 5.4427328e-08 2.6199823e-08 -829.26634 0 1093821 -829.26634 -829.26634 -1.2274803e-07 -1.5610902e-07 -4.1295301e-08 -1.7083977e-07 -829.26634 0 Loop time of 1.46691 on 1 procs for 1052 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 = -829.25960549 -829.266343741 -829.266343741 Force two-norm initial, final = 4.17288 2.76175e-10 Force max component initial, final = 2.57768 2.00263e-10 Final line search alpha, max atom move = 1 2.00263e-10 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 79.11 Neigh | 0.1248 | 0.1248 | 0.1248 | 0.0 | 8.51 Comm | 0.053366 | 0.053366 | 0.053366 | 0.0 | 3.64 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.06 Other | | 0.1272 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093821 -828.8214 -828.8214 1851.8645 1959.8762 -1463.106 5058.8232 -828.8214 0 1093900 -828.85174 -828.85174 -218.53111 -94.564155 -371.77032 -189.25885 -828.85174 0 1094000 -828.85266 -828.85266 -6.4493979 30.006208 -17.640788 -31.713614 -828.85266 0 1094100 -828.85266 -828.85266 2.4072288 7.7281383 -4.2684354 3.7619835 -828.85266 0 1094200 -828.85267 -828.85267 0.026148553 -0.4630413 -0.24321697 0.78470393 -828.85267 0 1094300 -828.85267 -828.85267 0.025453903 0.011038817 0.049089774 0.016233118 -828.85267 0 1094400 -828.85267 -828.85267 0.15724274 0.21227742 0.16955571 0.089895096 -828.85267 0 1094500 -828.85267 -828.85267 0.0033880388 -0.0099288364 0.021108473 -0.0010155207 -828.85267 0 1094600 -828.85267 -828.85267 0.0022331917 0.0028398159 0.0034859564 0.00037380294 -828.85267 0 1094700 -828.85267 -828.85267 5.3548968e-06 8.500414e-06 9.452778e-06 -1.8885014e-06 -828.85267 0 1094721 -828.85267 -828.85267 -1.5476593e-07 -9.8750157e-07 4.2139368e-07 1.018101e-07 -828.85267 0 Loop time of 1.29023 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 = -828.821397834 -828.852666179 -828.852666179 Force two-norm initial, final = 6.8281 1.2799e-09 Force max component initial, final = 5.9312 1.15804e-09 Final line search alpha, max atom move = 1 1.15804e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98764 | 0.98764 | 0.98764 | 0.0 | 76.55 Neigh | 0.14487 | 0.14487 | 0.14487 | 0.0 | 11.23 Comm | 0.048186 | 0.048186 | 0.048186 | 0.0 | 3.73 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.06 Other | | 0.1086 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094721 -828.19958 -828.19958 2754.8018 1671.7346 -1060.0268 7652.6978 -828.19958 0 1094800 -828.26453 -828.26453 170.15301 52.109752 268.89239 189.45689 -828.26453 0 1094900 -828.26542 -828.26542 -7.6800293 -5.6199457 -3.6051918 -13.81495 -828.26542 0 1095000 -828.26544 -828.26544 -1.1506186 -1.0304002 -0.67576482 -1.7456909 -828.26544 0 1095100 -828.26544 -828.26544 -0.33154402 0.54048383 3.2482542 -4.7833701 -828.26544 0 1095200 -828.26544 -828.26544 -0.0467445 0.24545126 0.060392652 -0.44607741 -828.26544 0 1095300 -828.26544 -828.26544 0.015457415 0.024846415 -0.031942865 0.053468696 -828.26544 0 1095400 -828.26544 -828.26544 -0.0021281195 -0.0008922182 -0.0021769876 -0.0033151527 -828.26544 0 1095500 -828.26544 -828.26544 -9.1261432e-09 1.5076623e-06 -9.8102477e-07 -5.5401593e-07 -828.26544 0 1095600 -828.26544 -828.26544 -2.3491629e-10 -2.187415e-08 -1.1758516e-08 3.2927918e-08 -828.26544 0 1095602 -828.26544 -828.26544 -2.1546329e-07 -1.0504969e-07 -2.5411457e-07 -2.8722562e-07 -828.26544 0 Loop time of 1.25755 on 1 procs for 881 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 = -828.199579797 -828.265441865 -828.265441865 Force two-norm initial, final = 9.6472 4.70373e-10 Force max component initial, final = 8.97518 3.3682e-10 Final line search alpha, max atom move = 1 3.3682e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97032 | 0.97032 | 0.97032 | 0.0 | 77.16 Neigh | 0.13333 | 0.13333 | 0.13333 | 0.0 | 10.60 Comm | 0.04647 | 0.04647 | 0.04647 | 0.0 | 3.70 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.06 Other | | 0.1065 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095602 -827.4914 -827.4914 3277.5953 1209.0308 -701.00617 9324.7613 -827.4914 0 1095700 -827.58311 -827.58311 -55.844058 -86.888031 -48.794188 -31.849956 -827.58311 0 1095800 -827.58425 -827.58425 -5.7207121 -21.609993 26.481702 -22.033846 -827.58425 0 1095900 -827.58427 -827.58427 5.6061727 8.6379568 9.5783366 -1.3977753 -827.58427 0 1096000 -827.58427 -827.58427 0.28775807 2.2413108 -1.3133193 -0.064717281 -827.58427 0 1096100 -827.58427 -827.58427 0.94434682 1.6201661 0.1814347 1.0314397 -827.58427 0 1096200 -827.58427 -827.58427 0.28555429 0.19975015 -0.21572219 0.87263491 -827.58427 0 1096300 -827.58427 -827.58427 -0.20311971 -0.3358263 0.005806405 -0.27933924 -827.58427 0 1096400 -827.58427 -827.58427 -0.035604621 -0.14918881 0.023971582 0.018403364 -827.58427 0 1096500 -827.58427 -827.58427 -0.035031989 0.0076793429 -0.053545095 -0.059230215 -827.58427 0 1096600 -827.58427 -827.58427 -0.0023224004 -0.011291802 0.00014937253 0.0041752281 -827.58427 0 1096700 -827.58427 -827.58427 -8.7755924e-06 -0.0006273886 0.00060206327 -1.0014499e-06 -827.58427 0 1096800 -827.58427 -827.58427 -1.158728e-08 -4.5565832e-08 7.6758208e-09 3.1281708e-09 -827.58427 0 1096812 -827.58427 -827.58427 -1.9088612e-09 1.2143521e-07 -1.1331068e-07 -1.3851117e-08 -827.58427 0 Loop time of 1.73598 on 1 procs for 1210 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 = -827.491401641 -827.584268241 -827.584268241 Force two-norm initial, final = 11.5197 1.97468e-10 Force max component initial, final = 10.9413 1.42582e-10 Final line search alpha, max atom move = 1 1.42582e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3285 | 1.3285 | 1.3285 | 0.0 | 76.53 Neigh | 0.19549 | 0.19549 | 0.19549 | 0.0 | 11.26 Comm | 0.064703 | 0.064703 | 0.064703 | 0.0 | 3.73 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.06 Other | | 0.1461 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 218 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096812 -826.77921 -826.77921 3437.5188 750.66035 -421.30728 9983.2034 -826.77921 0 1096900 -826.88097 -826.88097 31.652234 132.90013 -19.480997 -18.462435 -826.88097 0 1097000 -826.88215 -826.88215 -13.611509 -13.470658 -4.19969 -23.164181 -826.88215 0 1097100 -826.88219 -826.88219 4.3049647 2.1136971 5.4985114 5.3026854 -826.88219 0 1097200 -826.8822 -826.8822 -2.113366 -2.0342313 -3.3282821 -0.97758469 -826.8822 0 1097300 -826.8822 -826.8822 -0.018317862 -0.042022122 -0.031630432 0.018698969 -826.8822 0 1097400 -826.8822 -826.8822 -0.0061915831 -0.0060530991 -0.0093362657 -0.0031853844 -826.8822 0 1097500 -826.8822 -826.8822 -0.0016953835 -0.002875733 -0.0005192606 -0.0016911568 -826.8822 0 1097600 -826.8822 -826.8822 -2.4889598e-07 9.7351159e-08 -4.449557e-07 -3.9908341e-07 -826.8822 0 1097700 -826.8822 -826.8822 -2.5229022e-08 -6.9504673e-08 5.9422753e-10 -6.7766213e-09 -826.8822 0 1097711 -826.8822 -826.8822 9.9707939e-09 -1.6372604e-08 3.8957419e-08 7.3275666e-09 -826.8822 0 Loop time of 1.30498 on 1 procs for 899 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 = -826.779207017 -826.882195748 -826.882195748 Force two-norm initial, final = 12.2429 6.80938e-11 Force max component initial, final = 11.7207 4.57654e-11 Final line search alpha, max atom move = 1 4.57654e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98724 | 0.98724 | 0.98724 | 0.0 | 75.65 Neigh | 0.15863 | 0.15863 | 0.15863 | 0.0 | 12.16 Comm | 0.049254 | 0.049254 | 0.049254 | 0.0 | 3.77 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.06 Other | | 0.1089 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 177 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 : 1097711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097711 -826.11196 -826.11196 3286.0947 266.98341 -235.13411 9826.4348 -826.11196 0 1097800 -826.20894 -826.20894 109.91455 134.75768 260.63129 -65.645315 -826.20894 0 1097900 -826.20988 -826.20988 20.865177 0.18128104 31.027458 31.386793 -826.20988 0 1098000 -826.20993 -826.20993 3.399195 2.6940397 6.2478493 1.255696 -826.20993 0 1098100 -826.20993 -826.20993 0.31905101 -0.71186373 -0.11500209 1.7840189 -826.20993 0 1098200 -826.20994 -826.20994 -0.39061714 -0.47157073 -0.3010401 -0.39924058 -826.20994 0 1098300 -826.20994 -826.20994 0.1704782 0.040143581 0.39560089 0.075690126 -826.20994 0 1098400 -826.20994 -826.20994 0.00083544247 -0.0063415891 0.0035902006 0.0052577159 -826.20994 0 1098500 -826.20994 -826.20994 6.7468666e-05 -6.3622252e-07 0.00010323977 9.9802445e-05 -826.20994 0 1098600 -826.20994 -826.20994 7.3316406e-08 1.6625106e-08 2.7486206e-07 -7.1537944e-08 -826.20994 0 1098605 -826.20994 -826.20994 -3.6985564e-08 -3.1947742e-08 -4.337009e-08 -3.5638861e-08 -826.20994 0 Loop time of 1.35274 on 1 procs for 894 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 = -826.111957616 -826.209935238 -826.209935238 Force two-norm initial, final = 12.0122 8.655e-11 Force max component initial, final = 11.544 5.09799e-11 Final line search alpha, max atom move = 1 5.09799e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98005 | 0.98005 | 0.98005 | 0.0 | 72.45 Neigh | 0.21061 | 0.21061 | 0.21061 | 0.0 | 15.57 Comm | 0.052388 | 0.052388 | 0.052388 | 0.0 | 3.87 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.06 Other | | 0.1087 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 235 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098605 -825.5103 -825.5103 3046.2222 13.326964 -109.86785 9235.2074 -825.5103 0 1098700 -825.59431 -825.59431 53.493311 89.047984 -531.74821 603.18016 -825.59431 0 1098800 -825.59562 -825.59562 -12.630557 18.362108 -35.813129 -20.44065 -825.59562 0 1098900 -825.59566 -825.59566 -12.144213 -14.475103 -3.3427248 -18.61481 -825.59566 0 1099000 -825.59567 -825.59567 0.98558715 0.78716866 0.18070819 1.9888846 -825.59567 0 1099100 -825.59567 -825.59567 0.14901316 0.06544812 0.74389088 -0.36229952 -825.59567 0 1099200 -825.59567 -825.59567 0.11411517 0.055740446 0.34590654 -0.059301481 -825.59567 0 1099300 -825.59567 -825.59567 0.068188338 -0.0066200255 0.1266387 0.084546338 -825.59567 0 1099400 -825.59567 -825.59567 -0.022671918 -0.026805126 -0.0071106424 -0.034099986 -825.59567 0 1099500 -825.59567 -825.59567 -0.00092615591 -0.002331185 0.0010738715 -0.0015211542 -825.59567 0 1099600 -825.59567 -825.59567 -4.4492294e-06 -3.6984525e-05 1.5541519e-05 8.0953183e-06 -825.59567 0 1099695 -825.59567 -825.59567 -7.1599189e-06 -9.7571411e-06 -9.1311286e-06 -2.591487e-06 -825.59567 0 Loop time of 1.58077 on 1 procs for 1090 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 = -825.510299834 -825.595666913 -825.595666913 Force two-norm initial, final = 11.275 1.60581e-08 Force max component initial, final = 10.8562 1.1478e-08 Final line search alpha, max atom move = 1 1.1478e-08 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2064 | 1.2064 | 1.2064 | 0.0 | 76.32 Neigh | 0.17981 | 0.17981 | 0.17981 | 0.0 | 11.37 Comm | 0.059361 | 0.059361 | 0.059361 | 0.0 | 3.76 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1341 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 199 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099695 -824.98287 -824.98287 2722.0103 -158.70359 -40.332914 8365.0673 -824.98287 0 1099700 -825.02611 -825.02611 -5293.319 -4926.4164 -4592.735 -6360.8058 -825.02611 0 1099800 -825.05243 -825.05243 249.97155 453.84915 265.4735 30.591989 -825.05243 0 1099900 -825.05259 -825.05259 -8.2442454 -22.50844 2.0301267 -4.2544233 -825.05259 0 1100000 -825.05261 -825.05261 -13.694335 -23.256974 -6.1785237 -11.647508 -825.05261 0 1100100 -825.05261 -825.05261 -0.57048648 -0.7907101 -0.15362744 -0.76712191 -825.05261 0 1100200 -825.05261 -825.05261 0.13535349 0.14902933 0.18300881 0.074022323 -825.05261 0 1100300 -825.05261 -825.05261 0.14305445 0.091290921 0.065778618 0.27209381 -825.05261 0 1100400 -825.05261 -825.05261 -0.31032994 -0.29478893 -0.30773833 -0.32846257 -825.05261 0 1100500 -825.05261 -825.05261 0.0018438897 0.036378943 -0.00023042426 -0.030616849 -825.05261 0 1100600 -825.05261 -825.05261 -0.019829979 -0.035819875 0.00055425437 -0.024224317 -825.05261 0 1100619 -825.05261 -825.05261 0.052718172 0.043926645 0.06324039 0.050987481 -825.05261 0 Loop time of 1.4193 on 1 procs for 924 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 = -824.982869754 -825.052614545 -825.052614545 Force two-norm initial, final = 10.2064 0.000110217 Force max component initial, final = 9.83935 7.44241e-05 Final line search alpha, max atom move = 1 7.44241e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0183 | 1.0183 | 1.0183 | 0.0 | 71.75 Neigh | 0.23077 | 0.23077 | 0.23077 | 0.0 | 16.26 Comm | 0.055625 | 0.055625 | 0.055625 | 0.0 | 3.92 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.05 Other | | 0.1136 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59532 ave 59532 max 59532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59532 Ave neighs/atom = 513.207 Neighbor list builds = 256 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1100619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100619 -825.09371 -825.09371 -184.46932 -43.363135 67.690195 -577.73502 -825.09371 0 1100700 -825.09408 -825.09408 -4.5163766 -1.0310874 -7.750886 -4.7671563 -825.09408 0 1100800 -825.09409 -825.09409 0.63681809 2.8370043 -0.29837751 -0.62817254 -825.09409 0 1100900 -825.09409 -825.09409 0.61390907 1.5894541 -0.84295773 1.0952309 -825.09409 0 1101000 -825.09409 -825.09409 0.38185748 0.60041937 -0.030275507 0.57542857 -825.09409 0 1101100 -825.09409 -825.09409 0.00030211137 -0.011037888 0.010273593 0.0016706287 -825.09409 0 1101200 -825.09409 -825.09409 0.0010916416 0.0015987829 0.00047157303 0.001204569 -825.09409 0 1101300 -825.09409 -825.09409 2.7182441e-06 6.5997513e-06 -5.109804e-06 6.6647849e-06 -825.09409 0 1101317 -825.09409 -825.09409 5.8778892e-08 -8.316939e-07 1.0486303e-06 -4.0599761e-08 -825.09409 0 Loop time of 0.972543 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 = -825.093706042 -825.094093049 -825.094093049 Force two-norm initial, final = 0.710894 1.58254e-09 Force max component initial, final = 0.679946 1.23409e-09 Final line search alpha, max atom move = 1 1.23409e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77368 | 0.77368 | 0.77368 | 0.0 | 79.55 Neigh | 0.077631 | 0.077631 | 0.077631 | 0.0 | 7.98 Comm | 0.035517 | 0.035517 | 0.035517 | 0.0 | 3.65 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.06 Other | | 0.08501 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59475 ave 59475 max 59475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59475 Ave neighs/atom = 512.716 Neighbor list builds = 86 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 : 1101317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101317 -824.57236 -824.57236 2348.8501 -277.3024 -4.954382 7328.8072 -824.57236 0 1101400 -824.62529 -824.62529 -315.21298 -199.46692 -381.5045 -364.66752 -824.62529 0 1101500 -824.62584 -824.62584 -15.17726 -39.27905 -1.1931652 -5.0595653 -824.62584 0 1101600 -824.6259 -824.6259 8.1844881 18.67487 1.4522177 4.4263765 -824.6259 0 1101700 -824.6259 -824.6259 -1.8747335 -2.9140436 -1.6285554 -1.0816015 -824.6259 0 1101800 -824.6259 -824.6259 -0.11423757 -0.22974218 0.408965 -0.52193552 -824.6259 0 1101815 -824.6259 -824.6259 0.033497127 0.0017564511 -0.13464906 0.233384 -824.6259 0 Loop time of 0.849153 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 = -824.572355113 -824.625903968 -824.625903968 Force two-norm initial, final = 8.9414 0.000319056 Force max component initial, final = 8.62502 0.000274659 Final line search alpha, max atom move = 1 0.000274659 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55138 | 0.55138 | 0.55138 | 0.0 | 64.93 Neigh | 0.20133 | 0.20133 | 0.20133 | 0.0 | 23.71 Comm | 0.034811 | 0.034811 | 0.034811 | 0.0 | 4.10 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.05 Other | | 0.0611 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 223 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101815 -824.19152 -824.19152 1965.7362 -350.10211 12.409378 6234.9013 -824.19152 0 1101900 -824.22996 -824.22996 122.33715 157.1341 100.45011 109.42723 -824.22996 0 1102000 -824.23072 -824.23072 1.1759201 8.0040483 -7.1031861 2.626898 -824.23072 0 1102100 -824.23073 -824.23073 -0.77369644 -3.4073709 -2.2615218 3.3478034 -824.23073 0 1102200 -824.23073 -824.23073 0.68716694 0.70538646 0.69478258 0.66133177 -824.23073 0 1102300 -824.23073 -824.23073 -0.039582422 0.11644334 -0.21852379 -0.016666819 -824.23073 0 1102400 -824.23073 -824.23073 -0.075790476 -0.1761306 0.017785087 -0.069025911 -824.23073 0 1102500 -824.23073 -824.23073 0.051500824 0.029166272 0.13651183 -0.011175633 -824.23073 0 1102542 -824.23073 -824.23073 0.11210733 0.11087956 0.13664339 0.088799037 -824.23073 0 Loop time of 1.10597 on 1 procs for 727 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 = -824.1915178 -824.230730669 -824.230730669 Force two-norm initial, final = 7.61172 0.000235422 Force max component initial, final = 7.3414 0.000160957 Final line search alpha, max atom move = 1 0.000160957 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80277 | 0.80277 | 0.80277 | 0.0 | 72.58 Neigh | 0.17145 | 0.17145 | 0.17145 | 0.0 | 15.50 Comm | 0.042733 | 0.042733 | 0.042733 | 0.0 | 3.86 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.06 Other | | 0.0882 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 190 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102542 -823.87825 -823.87825 1606.8728 -368.22412 27.846345 5160.9963 -823.87825 0 1102600 -823.90465 -823.90465 -375.17911 -491.28395 -493.91452 -140.33885 -823.90465 0 1102700 -823.90543 -823.90543 4.270978 1.8749859 5.0181269 5.9198213 -823.90543 0 1102800 -823.90544 -823.90544 6.2872934 -5.7125683 14.072556 10.501892 -823.90544 0 1102900 -823.90545 -823.90545 -4.6740563 -1.2375161 -12.809056 0.024403096 -823.90545 0 1103000 -823.90545 -823.90545 0.26542772 0.4396321 0.32833388 0.02831719 -823.90545 0 1103100 -823.90545 -823.90545 -0.295314 -0.341402 -0.14173106 -0.40280894 -823.90545 0 1103200 -823.90545 -823.90545 0.0010603513 0.00097148841 0.00053279698 0.0016767684 -823.90545 0 1103300 -823.90545 -823.90545 -0.00010234236 -9.3416185e-05 -9.9263023e-05 -0.00011434786 -823.90545 0 1103400 -823.90545 -823.90545 2.8076418e-08 3.0874614e-08 3.2697088e-08 2.0657552e-08 -823.90545 0 1103420 -823.90545 -823.90545 1.9969939e-08 7.5009407e-09 -4.0750555e-08 9.3159432e-08 -823.90545 0 Loop time of 1.25248 on 1 procs for 878 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 = -823.878254934 -823.905446953 -823.905446953 Force two-norm initial, final = 6.30509 1.46481e-10 Force max component initial, final = 6.07961 1.09741e-10 Final line search alpha, max atom move = 1 1.09741e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97071 | 0.97071 | 0.97071 | 0.0 | 77.50 Neigh | 0.12817 | 0.12817 | 0.12817 | 0.0 | 10.23 Comm | 0.046237 | 0.046237 | 0.046237 | 0.0 | 3.69 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.06 Other | | 0.1064 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103420 -823.62901 -823.62901 1276.4941 -326.70765 35.232234 4120.9577 -823.62901 0 1103500 -823.64622 -823.64622 -259.70302 -164.3142 -499.04781 -115.74704 -823.64622 0 1103600 -823.64652 -823.64652 -42.357807 -8.379114 -58.042364 -60.651942 -823.64652 0 1103700 -823.64657 -823.64657 -25.550225 -51.214406 -37.350932 11.914664 -823.64657 0 1103800 -823.64657 -823.64657 1.818126 4.0199946 3.0681655 -1.6337822 -823.64657 0 1103900 -823.64657 -823.64657 -0.4882136 -0.62677315 -0.41251794 -0.42534971 -823.64657 0 1104000 -823.64657 -823.64657 -0.5154715 -0.54340379 -0.65743175 -0.34557896 -823.64657 0 1104100 -823.64657 -823.64657 -0.1521345 -0.12318727 -0.16333975 -0.16987647 -823.64657 0 1104200 -823.64657 -823.64657 -0.16145145 -0.26830055 0.086574894 -0.30262869 -823.64657 0 1104300 -823.64657 -823.64657 -0.038237522 -0.10025829 -0.010272517 -0.0041817591 -823.64657 0 1104400 -823.64657 -823.64657 -0.086466696 -0.089990185 -0.074297264 -0.09511264 -823.64657 0 1104500 -823.64657 -823.64657 0.0077119987 -0.10563636 0.098770762 0.030001597 -823.64657 0 1104600 -823.64657 -823.64657 -1.3379924e-05 0.00039477496 -0.0011171902 0.00068227547 -823.64657 0 1104700 -823.64657 -823.64657 2.0328832e-07 7.6192164e-08 2.4112253e-07 2.9255026e-07 -823.64657 0 1104744 -823.64657 -823.64657 1.6309815e-08 -7.4298142e-08 6.7754746e-08 5.5472843e-08 -823.64657 0 Loop time of 1.88121 on 1 procs for 1324 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 = -823.629009644 -823.646574576 -823.646574576 Force two-norm initial, final = 5.03637 2.25604e-10 Force max component initial, final = 4.85628 8.7585e-11 Final line search alpha, max atom move = 1 8.7585e-11 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 77.67 Neigh | 0.18923 | 0.18923 | 0.18923 | 0.0 | 10.06 Comm | 0.069225 | 0.069225 | 0.069225 | 0.0 | 3.68 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.06 Other | | 0.1601 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 210 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104744 -823.44041 -823.44041 941.71323 -274.15645 1.1524518 3098.1437 -823.44041 0 1104800 -823.45008 -823.45008 -3.447683 -72.003455 33.249243 28.411163 -823.45008 0 1104900 -823.45059 -823.45059 -33.122471 23.063083 -103.76746 -18.663038 -823.45059 0 1105000 -823.4506 -823.4506 -1.6302092 -3.6607905 -0.960061 -0.26977625 -823.4506 0 1105100 -823.4506 -823.4506 0.7465297 0.70600806 0.69653463 0.8370464 -823.4506 0 1105200 -823.4506 -823.4506 -0.12314301 -0.076478929 0.042255945 -0.33520603 -823.4506 0 1105300 -823.4506 -823.4506 -0.037200097 -0.11478835 0.043944759 -0.040756698 -823.4506 0 1105400 -823.4506 -823.4506 -0.05529649 -0.15430188 0.040693738 -0.05228133 -823.4506 0 1105500 -823.4506 -823.4506 9.7295947e-05 -0.003595319 0.0039916192 -0.00010441237 -823.4506 0 1105600 -823.4506 -823.4506 5.2301513e-07 1.3581533e-06 -4.9285258e-06 5.1394179e-06 -823.4506 0 1105700 -823.4506 -823.4506 -2.8063829e-08 -7.7884031e-09 -1.1347969e-07 3.7076605e-08 -823.4506 0 1105709 -823.4506 -823.4506 1.0062855e-08 -1.1723509e-08 3.3827999e-08 8.0840751e-09 -823.4506 0 Loop time of 1.34342 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.440411129 -823.450599021 -823.450599021 Force two-norm initial, final = 3.78949 6.2475e-11 Force max component initial, final = 3.65208 3.98849e-11 Final line search alpha, max atom move = 1 3.98849e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 79.28 Neigh | 0.11189 | 0.11189 | 0.11189 | 0.0 | 8.33 Comm | 0.048694 | 0.048694 | 0.048694 | 0.0 | 3.62 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1167 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 Neighbor list builds = 124 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105709 -823.30983 -823.30983 640.52183 -212.45433 10.167948 2123.8519 -823.30983 0 1105800 -823.31465 -823.31465 -8.4500877 -5.951972 -7.4370722 -11.961219 -823.31465 0 1105900 -823.31472 -823.31472 0.43658241 0.1396127 1.1631848 0.0069496947 -823.31472 0 1106000 -823.31472 -823.31472 0.37696989 0.45491417 0.45768788 0.21830761 -823.31472 0 1106100 -823.31472 -823.31472 0.0029651335 0.0061619145 0.0127069 -0.0099734136 -823.31472 0 1106200 -823.31472 -823.31472 7.4841211e-06 1.4173276e-05 1.0264204e-05 -1.985116e-06 -823.31472 0 1106252 -823.31472 -823.31472 -9.8261097e-09 9.2550744e-09 -6.530299e-08 2.6569587e-08 -823.31472 0 Loop time of 0.801377 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 = -823.309831757 -823.314719914 -823.314719914 Force two-norm initial, final = 2.60129 1.40793e-10 Force max component initial, final = 2.50419 7.70086e-11 Final line search alpha, max atom move = 1 7.70086e-11 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60092 | 0.60092 | 0.60092 | 0.0 | 74.99 Neigh | 0.10376 | 0.10376 | 0.10376 | 0.0 | 12.95 Comm | 0.030243 | 0.030243 | 0.030243 | 0.0 | 3.77 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.06 Other | | 0.06586 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1106252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106252 -823.23544 -823.23544 353.39193 -122.87547 -11.06355 1194.1148 -823.23544 0 1106300 -823.23698 -823.23698 -9.8403855 -13.721512 -11.383958 -4.4156858 -823.23698 0 1106400 -823.23704 -823.23704 1.4063366 1.2918758 2.1669965 0.76013747 -823.23704 0 1106500 -823.23704 -823.23704 0.19865111 -1.3403506 0.75821849 1.1780855 -823.23704 0 1106600 -823.23704 -823.23704 0.24663724 -0.52595986 0.74734325 0.51852834 -823.23704 0 1106700 -823.23704 -823.23704 -0.034891928 -0.071895216 -0.1123373 0.079556728 -823.23704 0 1106800 -823.23704 -823.23704 -1.8121398e-06 -5.6507071e-05 1.613411e-05 3.4936542e-05 -823.23704 0 1106900 -823.23704 -823.23704 -5.3271403e-07 1.373618e-05 -9.29539e-06 -6.0389325e-06 -823.23704 0 1106988 -823.23704 -823.23704 -6.7053925e-09 -2.2061512e-08 -9.8338507e-09 1.1779186e-08 -823.23704 0 Loop time of 1.02658 on 1 procs for 736 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 = -823.235443667 -823.237036818 -823.237036818 Force two-norm initial, final = 1.46383 4.01968e-11 Force max component initial, final = 1.40819 2.60191e-11 Final line search alpha, max atom move = 1 2.60191e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81488 | 0.81488 | 0.81488 | 0.0 | 79.38 Neigh | 0.083339 | 0.083339 | 0.083339 | 0.0 | 8.12 Comm | 0.037574 | 0.037574 | 0.037574 | 0.0 | 3.66 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.06 Other | | 0.09 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1106988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106988 -823.21617 -823.21617 122.92347 19.844567 4.7695507 344.15628 -823.21617 0 1107000 -823.21627 -823.21627 11.217531 13.305584 9.8805935 10.466416 -823.21627 0 1107100 -823.21629 -823.21629 3.8215956 0.18178958 9.393339 1.8896583 -823.21629 0 1107200 -823.21629 -823.21629 -1.3922061 1.1490549 -3.5609371 -1.7647362 -823.21629 0 1107300 -823.21629 -823.21629 -0.050081015 -0.10724848 0.10084676 -0.14384133 -823.21629 0 1107400 -823.21629 -823.21629 0.0094872801 0.0083567872 0.0048598555 0.015245198 -823.21629 0 1107500 -823.21629 -823.21629 9.7584611e-06 8.0655779e-05 -1.672477e-05 -3.4655625e-05 -823.21629 0 1107600 -823.21629 -823.21629 1.7065467e-05 -7.5062648e-06 3.7219096e-05 2.1483569e-05 -823.21629 0 1107700 -823.21629 -823.21629 1.3693235e-09 -2.8126418e-08 -9.3068534e-09 4.1541242e-08 -823.21629 0 1107753 -823.21629 -823.21629 -1.6498904e-09 8.6919609e-09 -8.436731e-09 -5.204901e-09 -823.21629 0 Loop time of 1.02038 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.216169546 -823.216294641 -823.216294641 Force two-norm initial, final = 0.418989 1.91327e-11 Force max component initial, final = 0.405891 1.02514e-11 Final line search alpha, max atom move = 1 1.02514e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84727 | 0.84727 | 0.84727 | 0.0 | 83.03 Neigh | 0.04336 | 0.04336 | 0.04336 | 0.0 | 4.25 Comm | 0.036077 | 0.036077 | 0.036077 | 0.0 | 3.54 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.06 Other | | 0.09288 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 1107753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107753 -823.25125 -823.25125 -161.0916 52.702612 -0.51201569 -535.46538 -823.25125 0 1107800 -823.25156 -823.25156 3.6445106 22.704399 -11.05372 -0.71714718 -823.25156 0 1107900 -823.25157 -823.25157 0.38218862 4.1585452 0.62872081 -3.6407002 -823.25157 0 1108000 -823.25157 -823.25157 -0.12638237 0.025795186 0.076677527 -0.48161984 -823.25157 0 1108100 -823.25157 -823.25157 -0.15358202 -0.22150008 -0.073685223 -0.16556076 -823.25157 0 1108200 -823.25157 -823.25157 0.00089066275 0.00082221333 0.00048918191 0.001360593 -823.25157 0 1108300 -823.25157 -823.25157 2.5973153e-05 3.3591859e-05 -5.1288225e-06 4.9456424e-05 -823.25157 0 1108400 -823.25157 -823.25157 7.7577715e-07 -6.5931247e-07 4.4671192e-07 2.539932e-06 -823.25157 0 1108500 -823.25157 -823.25157 -6.8745215e-08 -1.1067891e-07 -4.2556781e-08 -5.2999958e-08 -823.25157 0 1108513 -823.25157 -823.25157 -1.6946139e-08 -2.5904938e-08 -3.2056896e-09 -2.1727791e-08 -823.25157 0 Loop time of 1.05975 on 1 procs for 760 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 = -823.251246713 -823.25157451 -823.25157451 Force two-norm initial, final = 0.655754 5.38314e-11 Force max component initial, final = 0.631537 3.05513e-11 Final line search alpha, max atom move = 1 3.05513e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84536 | 0.84536 | 0.84536 | 0.0 | 79.77 Neigh | 0.08345 | 0.08345 | 0.08345 | 0.0 | 7.87 Comm | 0.037914 | 0.037914 | 0.037914 | 0.0 | 3.58 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.06 Other | | 0.09219 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1108513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108513 -823.34149 -823.34149 -417.52157 128.41875 -2.1115143 -1378.872 -823.34149 0 1108600 -823.34366 -823.34366 15.113882 16.138023 18.224453 10.97917 -823.34366 0 1108700 -823.3437 -823.3437 -0.67298778 -0.94482465 -0.57552837 -0.4986103 -823.3437 0 1108800 -823.3437 -823.3437 0.56348025 -0.21798543 1.0055442 0.90288196 -823.3437 0 1108900 -823.3437 -823.3437 0.48463799 0.0059185312 -0.08363937 1.5316348 -823.3437 0 1109000 -823.3437 -823.3437 -0.02757288 -0.13354175 -0.089607594 0.1404307 -823.3437 0 1109100 -823.3437 -823.3437 0.006026181 0.0025251369 0.010283179 0.0052702271 -823.3437 0 1109200 -823.3437 -823.3437 -0.00011042919 -1.3457673e-05 -0.00016932615 -0.00014850376 -823.3437 0 1109270 -823.3437 -823.3437 -1.6507229e-08 1.6394176e-05 -1.7698378e-05 1.2546803e-06 -823.3437 0 Loop time of 1.07708 on 1 procs for 757 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.34149204 -823.343697234 -823.343697234 Force two-norm initial, final = 1.68723 2.91412e-08 Force max component initial, final = 1.62619 2.08707e-08 Final line search alpha, max atom move = 1 2.08707e-08 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84056 | 0.84056 | 0.84056 | 0.0 | 78.04 Neigh | 0.10537 | 0.10537 | 0.10537 | 0.0 | 9.78 Comm | 0.039311 | 0.039311 | 0.039311 | 0.0 | 3.65 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.06 Other | | 0.09107 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59337 ave 59337 max 59337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59337 Ave neighs/atom = 511.526 Neighbor list builds = 116 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109270 -823.48847 -823.48847 -705.68213 159.74237 -43.284133 -2233.5046 -823.48847 0 1109300 -823.49366 -823.49366 39.861029 -49.320054 -1.9814885 170.88463 -823.49366 0 1109400 -823.4943 -823.4943 25.294485 66.512317 -4.2199925 13.59113 -823.4943 0 1109500 -823.49431 -823.49431 -1.031672 -0.72651302 -0.23324812 -2.1352548 -823.49431 0 1109600 -823.49431 -823.49431 0.36620889 0.40745078 0.091756983 0.59941892 -823.49431 0 1109700 -823.49431 -823.49431 -0.31022561 0.016529933 -0.63589405 -0.31131271 -823.49431 0 1109800 -823.49431 -823.49431 0.027037958 -0.0073593936 0.048107094 0.040366172 -823.49431 0 1109900 -823.49431 -823.49431 0.0016156428 0.0046741656 0.0012768823 -0.0011041196 -823.49431 0 1110000 -823.49431 -823.49431 4.8204158e-05 0.00016434526 0.00014705917 -0.00016679195 -823.49431 0 1110100 -823.49431 -823.49431 1.3138713e-06 1.8485433e-06 1.2934788e-06 7.9959185e-07 -823.49431 0 1110200 -823.49431 -823.49431 3.773531e-08 1.3159494e-08 9.3403834e-08 6.642602e-09 -823.49431 0 1110300 -823.49431 -823.49431 3.0941605e-08 3.0711222e-08 1.5586247e-08 4.6527346e-08 -823.49431 0 1110352 -823.49431 -823.49431 1.1166538e-08 -8.5068085e-10 1.8572341e-08 1.5777953e-08 -823.49431 0 Loop time of 1.54403 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.488474651 -823.494308306 -823.494308306 Force two-norm initial, final = 2.72762 3.31487e-11 Force max component initial, final = 2.63382 2.18974e-11 Final line search alpha, max atom move = 1 2.18974e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2068 | 1.2068 | 1.2068 | 0.0 | 78.16 Neigh | 0.1488 | 0.1488 | 0.1488 | 0.0 | 9.64 Comm | 0.056204 | 0.056204 | 0.056204 | 0.0 | 3.64 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.06 Other | | 0.1311 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59333 ave 59333 max 59333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59333 Ave neighs/atom = 511.491 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110352 -823.69442 -823.69442 -913.97497 254.93361 8.792907 -3005.6514 -823.69442 0 1110400 -823.70494 -823.70494 -0.57518182 -80.689805 108.00904 -29.044785 -823.70494 0 1110500 -823.70543 -823.70543 -32.995669 -54.272416 -16.269635 -28.444955 -823.70543 0 1110600 -823.70545 -823.70545 -2.6745471 -3.3539571 -0.92671513 -3.7429692 -823.70545 0 1110700 -823.70545 -823.70545 2.8086144 3.6472522 6.6141342 -1.8355433 -823.70545 0 1110800 -823.70545 -823.70545 0.00199307 0.045040835 0.024494016 -0.063555641 -823.70545 0 1110900 -823.70545 -823.70545 0.035814477 -0.05528991 0.058527715 0.10420563 -823.70545 0 1111000 -823.70545 -823.70545 0.010959042 0.035986741 0.017623238 -0.020732854 -823.70545 0 1111100 -823.70545 -823.70545 0.00048788705 -0.00019156222 0.0076212798 -0.0059660564 -823.70545 0 1111101 -823.70545 -823.70545 -0.015752665 -0.052358449 -0.0014604439 0.0065608976 -823.70545 0 Loop time of 1.11021 on 1 procs for 749 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 = -823.694419675 -823.705454578 -823.705454578 Force two-norm initial, final = 3.67703 6.2571e-05 Force max component initial, final = 3.54369 6.17141e-05 Final line search alpha, max atom move = 1 6.17141e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83146 | 0.83146 | 0.83146 | 0.0 | 74.89 Neigh | 0.14558 | 0.14558 | 0.14558 | 0.0 | 13.11 Comm | 0.041701 | 0.041701 | 0.041701 | 0.0 | 3.76 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.09065 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59341 ave 59341 max 59341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59341 Ave neighs/atom = 511.56 Neighbor list builds = 161 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111101 -823.96229 -823.96229 -1191.9668 285.54103 -16.257585 -3845.1839 -823.96229 0 1111200 -823.98015 -823.98015 -287.90261 -345.33132 -247.09119 -271.28531 -823.98015 0 1111300 -823.98047 -823.98047 -10.144802 22.480405 -35.593132 -17.321679 -823.98047 0 1111400 -823.98048 -823.98048 0.75751242 1.0722402 0.35814246 0.84215463 -823.98048 0 1111500 -823.98048 -823.98048 -1.0572601 -1.4945445 -1.1022753 -0.57496055 -823.98048 0 1111600 -823.98048 -823.98048 -0.068557674 -0.20819773 0.17322914 -0.17070442 -823.98048 0 1111700 -823.98048 -823.98048 -0.031752463 0.0086750278 0.0043734609 -0.10830588 -823.98048 0 1111742 -823.98048 -823.98048 0.003125281 0.010312353 -0.027922674 0.026986164 -823.98048 0 Loop time of 1.00642 on 1 procs for 641 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.962294069 -823.980479829 -823.980479829 Force two-norm initial, final = 4.69834 7.23605e-05 Force max component initial, final = 4.53235 3.29032e-05 Final line search alpha, max atom move = 1 3.29032e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71179 | 0.71179 | 0.71179 | 0.0 | 70.73 Neigh | 0.17696 | 0.17696 | 0.17696 | 0.0 | 17.58 Comm | 0.039268 | 0.039268 | 0.039268 | 0.0 | 3.90 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.06 Other | | 0.07771 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59341 ave 59341 max 59341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59341 Ave neighs/atom = 511.56 Neighbor list builds = 196 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111742 -824.29558 -824.29558 -1466.1438 285.01847 -19.587635 -4663.8622 -824.29558 0 1111800 -824.32174 -824.32174 -177.78528 -472.6728 86.805921 -147.48894 -824.32174 0 1111900 -824.32266 -824.32266 -26.023868 -74.2213 -89.049614 85.199312 -824.32266 0 1112000 -824.32268 -824.32268 1.1944452 1.3129117 3.7656968 -1.4952727 -824.32268 0 1112100 -824.32269 -824.32269 -1.8423789 -2.8506598 3.8016114 -6.4780884 -824.32269 0 1112200 -824.32269 -824.32269 0.18017797 0.3229014 0.041050139 0.17658237 -824.32269 0 1112300 -824.32269 -824.32269 0.011145716 0.064946246 -0.035739853 0.0042307551 -824.32269 0 1112400 -824.32269 -824.32269 0.0043368162 0.023030784 0.0068710448 -0.01689138 -824.32269 0 1112500 -824.32269 -824.32269 -0.00057583388 -0.00050876918 -0.001545107 0.00032637457 -824.32269 0 1112600 -824.32269 -824.32269 7.3629722e-08 1.2597091e-07 -1.5893925e-08 1.1081218e-07 -824.32269 0 1112679 -824.32269 -824.32269 2.2882847e-08 4.8576725e-09 -5.3517479e-09 6.9142617e-08 -824.32269 0 Loop time of 1.36406 on 1 procs for 937 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 = -824.295584859 -824.322687533 -824.322687533 Force two-norm initial, final = 5.69355 8.94337e-11 Force max component initial, final = 5.49554 8.14723e-11 Final line search alpha, max atom move = 1 8.14723e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0443 | 1.0443 | 1.0443 | 0.0 | 76.56 Neigh | 0.15468 | 0.15468 | 0.15468 | 0.0 | 11.34 Comm | 0.050248 | 0.050248 | 0.050248 | 0.0 | 3.68 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.06 Other | | 0.1138 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 168 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112679 -824.69781 -824.69781 -1718.3027 289.57978 -0.63400346 -5443.8539 -824.69781 0 1112700 -824.72979 -824.72979 -599.14666 0.15921053 -202.69169 -1594.9075 -824.72979 0 1112800 -824.73495 -824.73495 48.097421 238.88238 -147.76469 53.17457 -824.73495 0 1112900 -824.73556 -824.73556 1.3141832 -5.4024985 -0.026387415 9.3714355 -824.73556 0 1113000 -824.73557 -824.73557 -3.7959366 -2.9938288 -8.1024864 -0.29149461 -824.73557 0 1113100 -824.73557 -824.73557 -0.1080331 -0.31146802 -0.31553596 0.30290469 -824.73557 0 1113200 -824.73557 -824.73557 -0.089806896 -0.34036749 -0.38937203 0.46031884 -824.73557 0 1113300 -824.73557 -824.73557 -0.062559727 -0.08681329 0.13906437 -0.23993026 -824.73557 0 1113400 -824.73557 -824.73557 0.011561278 0.023566166 -0.0030365741 0.014154241 -824.73557 0 1113500 -824.73557 -824.73557 0.00045755199 -0.0057491536 0.0032713865 0.003850423 -824.73557 0 1113600 -824.73557 -824.73557 -0.00025453508 -0.00065479505 0.00061802272 -0.00072683291 -824.73557 0 1113700 -824.73557 -824.73557 -0.00083788903 -0.00065991615 -0.00064725452 -0.0012064964 -824.73557 0 1113723 -824.73557 -824.73557 9.2140427e-05 0.00066843544 -0.00046991507 7.7900907e-05 -824.73557 0 Loop time of 1.52093 on 1 procs for 1044 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.697807468 -824.735567058 -824.735567058 Force two-norm initial, final = 6.64417 9.83957e-07 Force max component initial, final = 6.41209 7.86917e-07 Final line search alpha, max atom move = 1 7.86917e-07 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1581 | 1.1581 | 1.1581 | 0.0 | 76.14 Neigh | 0.17702 | 0.17702 | 0.17702 | 0.0 | 11.64 Comm | 0.056912 | 0.056912 | 0.056912 | 0.0 | 3.74 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1278 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 194 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113723 -825.17191 -825.17191 -1983.941 229.30806 4.5660168 -6185.6969 -825.17191 0 1113800 -825.22056 -825.22056 -30.235479 25.968806 -91.578118 -25.097126 -825.22056 0 1113900 -825.22176 -825.22176 34.960817 26.312307 102.51897 -23.948827 -825.22176 0 1114000 -825.22178 -825.22178 -3.7793111 -2.9319194 -6.7177723 -1.6882415 -825.22178 0 1114100 -825.22178 -825.22178 -4.087416 -5.7555704 -4.7849733 -1.7217045 -825.22178 0 1114200 -825.22178 -825.22178 0.41346089 0.066170985 0.15722854 1.0169831 -825.22178 0 1114300 -825.22178 -825.22178 -0.019924154 -0.14316512 0.13418555 -0.050792891 -825.22178 0 1114400 -825.22178 -825.22178 0.0005399203 0.0094259589 -0.0062078489 -0.0015983491 -825.22178 0 1114500 -825.22178 -825.22178 -1.8112385e-08 5.3020565e-08 3.206953e-09 -1.1056467e-07 -825.22178 0 1114576 -825.22178 -825.22178 2.2855605e-09 1.2564344e-08 -7.7981518e-09 2.0904893e-09 -825.22178 0 Loop time of 1.26369 on 1 procs for 853 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 = -825.171908732 -825.221783371 -825.221783371 Force two-norm initial, final = 7.54673 3.60008e-11 Force max component initial, final = 7.28252 1.47834e-11 Final line search alpha, max atom move = 1 1.47834e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95569 | 0.95569 | 0.95569 | 0.0 | 75.63 Neigh | 0.1552 | 0.1552 | 0.1552 | 0.0 | 12.28 Comm | 0.04731 | 0.04731 | 0.04731 | 0.0 | 3.74 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.06 Other | | 0.1046 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59402 ave 59402 max 59402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59402 Ave neighs/atom = 512.086 Neighbor list builds = 170 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114576 -825.71839 -825.71839 -2264.2906 85.992703 18.597674 -6897.4622 -825.71839 0 1114600 -825.77524 -825.77524 108.36074 42.252953 -223.91939 506.74865 -825.77524 0 1114700 -825.78103 -825.78103 -8.1905624 -265.46113 147.26308 93.626361 -825.78103 0 1114800 -825.78136 -825.78136 -13.011365 -20.254974 -7.134335 -11.644787 -825.78136 0 1114900 -825.78137 -825.78137 3.3432353 -1.3189338 8.6567456 2.6918942 -825.78137 0 1115000 -825.78137 -825.78137 0.83895253 1.2462531 1.9069942 -0.63638969 -825.78137 0 1115100 -825.78137 -825.78137 -0.4304201 -2.1643834 0.012777624 0.86034546 -825.78137 0 1115200 -825.78137 -825.78137 -0.031748053 0.005895992 -0.10340812 0.0022679636 -825.78137 0 1115238 -825.78137 -825.78137 0.032132147 -0.19323339 0.1689741 0.12065573 -825.78137 0 Loop time of 1.06908 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.718389888 -825.781373278 -825.781373278 Force two-norm initial, final = 8.41008 0.000339483 Force max component initial, final = 8.11625 0.000227226 Final line search alpha, max atom move = 1 0.000227226 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74041 | 0.74041 | 0.74041 | 0.0 | 69.26 Neigh | 0.2052 | 0.2052 | 0.2052 | 0.0 | 19.19 Comm | 0.042087 | 0.042087 | 0.042087 | 0.0 | 3.94 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.05 Other | | 0.08067 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59474 Ave neighs/atom = 512.707 Neighbor list builds = 224 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115238 -826.33239 -826.33239 -2453.5054 -58.130118 88.700499 -7391.0866 -826.33239 0 1115300 -826.4047 -826.4047 -421.32308 -893.893 -703.86101 333.78477 -826.4047 0 1115400 -826.407 -826.407 9.4408652 5.5026556 11.40134 11.4186 -826.407 0 1115500 -826.40703 -826.40703 1.9428257 -4.2716706 12.462618 -2.36247 -826.40703 0 1115600 -826.40704 -826.40704 2.6130364 -0.37328211 3.1557475 5.0566439 -826.40704 0 1115700 -826.40704 -826.40704 -2.553178 -2.0092277 -6.3714274 0.721121 -826.40704 0 1115800 -826.40704 -826.40704 -0.054323224 -0.29656332 -0.039277014 0.17287066 -826.40704 0 1115900 -826.40704 -826.40704 -0.10102731 0.31887159 0.044850406 -0.66680394 -826.40704 0 1116000 -826.40704 -826.40704 0.050926818 -0.23010344 0.29171363 0.09117027 -826.40704 0 1116100 -826.40704 -826.40704 -0.00033397119 -0.0032873399 3.7531007e-05 0.0022478953 -826.40704 0 1116200 -826.40704 -826.40704 -0.0011671466 0.00015322216 -0.0017220431 -0.001932619 -826.40704 0 1116300 -826.40704 -826.40704 -0.00011238479 -0.00012447229 -8.3184312e-05 -0.00012949777 -826.40704 0 1116400 -826.40704 -826.40704 -3.0059877e-07 -8.5042869e-08 1.9048844e-07 -1.0072419e-06 -826.40704 0 1116466 -826.40704 -826.40704 -6.9020908e-08 -8.207724e-08 -6.2170808e-08 -6.2814677e-08 -826.40704 0 Loop time of 1.81853 on 1 procs for 1228 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 = -826.332388892 -826.407038695 -826.407038695 Force two-norm initial, final = 9.01961 1.45639e-10 Force max component initial, final = 8.69205 9.64549e-11 Final line search alpha, max atom move = 1 9.64549e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4113 | 1.4113 | 1.4113 | 0.0 | 77.60 Neigh | 0.19145 | 0.19145 | 0.19145 | 0.0 | 10.53 Comm | 0.065201 | 0.065201 | 0.065201 | 0.0 | 3.59 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.06 Other | | 0.1493 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 210 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116466 -826.99803 -826.99803 -2606.9603 -312.77934 180.30726 -7688.4088 -826.99803 0 1116500 -827.07533 -827.07533 287.51575 846.72984 -216.03616 231.85357 -827.07533 0 1116600 -827.08086 -827.08086 132.06835 4.5427831 333.5254 58.136874 -827.08086 0 1116700 -827.08102 -827.08102 -5.9281663 11.217737 -15.41387 -13.588366 -827.08102 0 1116800 -827.08103 -827.08103 -3.6436064 -0.61051848 -7.107315 -3.2129858 -827.08103 0 1116900 -827.08103 -827.08103 0.27840197 0.31720868 -0.069839584 0.58783683 -827.08103 0 1117000 -827.08103 -827.08103 0.10586618 0.086581016 0.15776099 0.073256531 -827.08103 0 1117048 -827.08103 -827.08103 0.072034029 0.069769205 0.12229365 0.024039231 -827.08103 0 Loop time of 0.933464 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 = -826.998027502 -827.081026574 -827.081026574 Force two-norm initial, final = 9.39619 0.000210648 Force max component initial, final = 9.03617 0.000143648 Final line search alpha, max atom move = 1 0.000143648 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65318 | 0.65318 | 0.65318 | 0.0 | 69.97 Neigh | 0.17165 | 0.17165 | 0.17165 | 0.0 | 18.39 Comm | 0.037224 | 0.037224 | 0.037224 | 0.0 | 3.99 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.06 Other | | 0.07077 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 188 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 : 1117048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117048 -827.68481 -827.68481 -2615.9029 -611.80083 356.08142 -7591.9893 -827.68481 0 1117100 -827.76339 -827.76339 -343.2149 992.56443 -1171.0704 -851.13876 -827.76339 0 1117200 -827.76693 -827.76693 -59.642807 -150.00224 -56.164585 27.238406 -827.76693 0 1117300 -827.76701 -827.76701 -6.0195597 -3.9891057 -17.794012 3.724439 -827.76701 0 1117400 -827.76701 -827.76701 0.9257229 -6.5951718 6.7643179 2.6080226 -827.76701 0 1117500 -827.76702 -827.76702 -0.14766309 -0.20126355 -0.51039266 0.26866695 -827.76702 0 1117600 -827.76702 -827.76702 -0.21878915 -0.19948597 -0.1019767 -0.35490478 -827.76702 0 1117700 -827.76702 -827.76702 -0.10550975 -0.07590201 -0.21547945 -0.025147775 -827.76702 0 1117800 -827.76702 -827.76702 -0.00052138401 -0.00022011487 0.00012257751 -0.0014666147 -827.76702 0 1117900 -827.76702 -827.76702 1.6278929e-05 -0.00011864183 -5.6586581e-05 0.0002240652 -827.76702 0 1118000 -827.76702 -827.76702 -9.8416478e-07 -7.4199395e-07 3.3431549e-07 -2.5448159e-06 -827.76702 0 1118048 -827.76702 -827.76702 -3.621528e-09 2.6772547e-08 -1.7263603e-08 -2.0373528e-08 -827.76702 0 Loop time of 1.48168 on 1 procs for 1000 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 = -827.684809299 -827.767015613 -827.767015613 Force two-norm initial, final = 9.31294 5.12195e-11 Force max component initial, final = 8.9172 3.14235e-11 Final line search alpha, max atom move = 1 3.14235e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1244 | 1.1244 | 1.1244 | 0.0 | 75.88 Neigh | 0.18021 | 0.18021 | 0.18021 | 0.0 | 12.16 Comm | 0.054835 | 0.054835 | 0.054835 | 0.0 | 3.70 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.06 Other | | 0.1212 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 198 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118048 -828.33585 -828.33585 -2453.0135 -1001.2013 590.86644 -6948.7057 -828.33585 0 1118100 -828.40261 -828.40261 -544.9322 -1224.1608 -463.94357 53.307797 -828.40261 0 1118200 -828.40554 -828.40554 -21.100879 -5.5108149 -15.09763 -42.694192 -828.40554 0 1118300 -828.4056 -828.4056 -18.522384 2.1093334 -30.507896 -27.168589 -828.4056 0 1118400 -828.4056 -828.4056 -0.31429321 -0.95164132 -0.042098829 0.050860523 -828.4056 0 1118500 -828.4056 -828.4056 -0.13282755 0.5196067 -0.0065005645 -0.91158878 -828.4056 0 1118600 -828.4056 -828.4056 -0.25918793 -0.78009929 -0.34867684 0.35121233 -828.4056 0 1118700 -828.4056 -828.4056 -0.0096231566 0.016747725 -0.074662298 0.029045103 -828.4056 0 1118761 -828.4056 -828.4056 -2.4000568e-06 -0.00023295077 -0.00028427748 0.00051002808 -828.4056 0 Loop time of 1.10265 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.335845441 -828.405600864 -828.405600864 Force two-norm initial, final = 8.60342 1.26099e-06 Force max component initial, final = 8.15673 5.98766e-07 Final line search alpha, max atom move = 1 5.98766e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80285 | 0.80285 | 0.80285 | 0.0 | 72.81 Neigh | 0.17087 | 0.17087 | 0.17087 | 0.0 | 15.50 Comm | 0.041719 | 0.041719 | 0.041719 | 0.0 | 3.78 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.06 Other | | 0.08646 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118761 -828.87478 -828.87478 -1995.7835 -1388.9647 941.71014 -5540.096 -828.87478 0 1118800 -828.91676 -828.91676 -103.72125 -123.38516 -135.14939 -52.629215 -828.91676 0 1118900 -828.91916 -828.91916 65.790896 92.766156 53.167883 51.438651 -828.91916 0 1119000 -828.91918 -828.91918 1.9149843 2.4426342 -9.0253273 12.327646 -828.91918 0 1119100 -828.91919 -828.91919 -2.6728149 1.1899018 -6.5826594 -2.625687 -828.91919 0 1119200 -828.91919 -828.91919 -0.13779785 -0.063099624 0.03273165 -0.38302557 -828.91919 0 1119300 -828.91919 -828.91919 0.031539575 0.0283261 0.087023313 -0.020730689 -828.91919 0 1119400 -828.91919 -828.91919 0.065908969 0.0030509944 0.060495229 0.13418068 -828.91919 0 1119500 -828.91919 -828.91919 -0.00049155882 0.0037982463 -0.0043171587 -0.00095576408 -828.91919 0 1119600 -828.91919 -828.91919 -1.2782217e-05 3.3093293e-05 3.4989507e-05 -0.00010642945 -828.91919 0 1119700 -828.91919 -828.91919 -5.7024436e-08 1.3906707e-07 -1.5874887e-08 -2.9426549e-07 -828.91919 0 1119758 -828.91919 -828.91919 -1.8760032e-08 -1.5012665e-08 -1.147353e-08 -2.9793901e-08 -828.91919 0 Loop time of 1.44128 on 1 procs for 997 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 = -828.874782401 -828.919190934 -828.919190934 Force two-norm initial, final = 7.05951 2.24254e-10 Force max component initial, final = 6.49974 4.84003e-11 Final line search alpha, max atom move = 1 4.84003e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1237 | 1.1237 | 1.1237 | 0.0 | 77.96 Neigh | 0.14393 | 0.14393 | 0.14393 | 0.0 | 9.99 Comm | 0.052025 | 0.052025 | 0.052025 | 0.0 | 3.61 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.06 Other | | 0.1206 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 158 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 : 1119758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119758 -829.21908 -829.21908 -1356.1593 -1819.137 1301.3066 -3550.6474 -829.21908 0 1119800 -829.23513 -829.23513 -40.50469 -50.621838 -54.8925 -15.999732 -829.23513 0 1119900 -829.23646 -829.23646 -34.711089 -66.761495 1.1906677 -38.562439 -829.23646 0 1120000 -829.23648 -829.23648 3.5716288 2.4653897 3.1849383 5.0645584 -829.23648 0 1120100 -829.23648 -829.23648 1.0979689 -1.9242736 2.9941605 2.2240198 -829.23648 0 1120200 -829.23648 -829.23648 0.042599197 0.091776977 -0.14366404 0.17968466 -829.23648 0 1120300 -829.23648 -829.23648 -0.03976855 -0.03897245 -0.095837151 0.015503951 -829.23648 0 1120400 -829.23648 -829.23648 -0.0096305108 -0.0096540204 -0.015235676 -0.0040018361 -829.23648 0 1120500 -829.23648 -829.23648 9.7574788e-05 -1.4882587e-05 0.00020271528 0.00010489167 -829.23648 0 1120600 -829.23648 -829.23648 2.206624e-08 5.0499118e-08 1.8670775e-08 -2.9711733e-09 -829.23648 0 1120617 -829.23648 -829.23648 -7.3698246e-09 -7.7366082e-09 -1.3185699e-08 -1.1871671e-09 -829.23648 0 Loop time of 1.31165 on 1 procs for 859 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 = -829.219082647 -829.236483533 -829.236483533 Force two-norm initial, final = 5.06977 2.80885e-11 Force max component initial, final = 4.16398 1.54561e-11 Final line search alpha, max atom move = 1 1.54561e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96716 | 0.96716 | 0.96716 | 0.0 | 73.74 Neigh | 0.18845 | 0.18845 | 0.18845 | 0.0 | 14.37 Comm | 0.049662 | 0.049662 | 0.049662 | 0.0 | 3.79 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Other | | 0.1055 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120617 -829.32553 -829.32553 -383.55576 -1867.7585 1707.183 -990.09179 -829.32553 0 1120700 -829.32735 -829.32735 -26.818524 -17.484121 -19.018528 -43.952923 -829.32735 0 1120800 -829.32737 -829.32737 -0.99139263 -0.62260538 -1.5172221 -0.83435047 -829.32737 0 1120900 -829.32737 -829.32737 -0.21325328 -0.41640367 -0.094277857 -0.1290783 -829.32737 0 1121000 -829.32737 -829.32737 0.0029113814 -0.010716273 -0.010098631 0.029549048 -829.32737 0 1121049 -829.32737 -829.32737 -0.035897187 -0.021491127 -0.059117007 -0.027083426 -829.32737 0 Loop time of 0.631532 on 1 procs for 432 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.32553456 -829.327373899 -829.327373899 Force two-norm initial, final = 3.20509 8.03266e-05 Force max component initial, final = 2.18983 6.92888e-05 Final line search alpha, max atom move = 1 6.92888e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48814 | 0.48814 | 0.48814 | 0.0 | 77.29 Neigh | 0.066205 | 0.066205 | 0.066205 | 0.0 | 10.48 Comm | 0.02313 | 0.02313 | 0.02313 | 0.0 | 3.66 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.06 Other | | 0.05361 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 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 : 1121049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121049 -829.21857 -829.21857 449.77515 -1827.088 1935.0325 1241.381 -829.21857 0 1121100 -829.22101 -829.22101 22.1148 260.86792 -149.60302 -44.920494 -829.22101 0 1121200 -829.22112 -829.22112 8.4548849 8.53103 6.0460204 10.787604 -829.22112 0 1121300 -829.22112 -829.22112 -1.3156114 -0.61542793 -0.53615534 -2.795251 -829.22112 0 1121400 -829.22112 -829.22112 0.2107005 0.41418263 0.033122904 0.18479595 -829.22112 0 1121500 -829.22112 -829.22112 0.015813443 0.010659987 0.019558964 0.017221379 -829.22112 0 1121600 -829.22112 -829.22112 9.7617397e-05 8.4591362e-05 0.00017525847 3.3002361e-05 -829.22112 0 1121700 -829.22112 -829.22112 9.3020487e-07 1.3971753e-06 2.6225082e-06 -1.2290688e-06 -829.22112 0 1121800 -829.22112 -829.22112 1.3227944e-06 1.3566353e-06 1.6409794e-06 9.7076839e-07 -829.22112 0 1121900 -829.22112 -829.22112 -5.840215e-08 -4.7884833e-08 -5.5670712e-08 -7.1650906e-08 -829.22112 0 1121923 -829.22112 -829.22112 4.0090902e-08 4.8510006e-08 3.4354463e-08 3.7408236e-08 -829.22112 0 Loop time of 1.27104 on 1 procs for 874 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 = -829.218570675 -829.221124206 -829.221124206 Force two-norm initial, final = 3.47094 8.33644e-11 Force max component initial, final = 2.26855 5.68906e-11 Final line search alpha, max atom move = 1 5.68906e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99419 | 0.99419 | 0.99419 | 0.0 | 78.22 Neigh | 0.12327 | 0.12327 | 0.12327 | 0.0 | 9.70 Comm | 0.045843 | 0.045843 | 0.045843 | 0.0 | 3.61 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.07 Other | | 0.1067 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59802 ave 59802 max 59802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59802 Ave neighs/atom = 515.534 Neighbor list builds = 136 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 : 1121923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121923 -828.97647 -828.97647 1070.9531 -1614.6388 2017.3709 2810.1273 -828.97647 0 1122000 -828.98643 -828.98643 -56.549868 -114.8533 197.12399 -251.92029 -828.98643 0 1122100 -828.98672 -828.98672 -1.6507051 -0.86907777 -0.49760948 -3.5854281 -828.98672 0 1122200 -828.98673 -828.98673 -2.7234565 -3.4511171 -3.2045392 -1.5147133 -828.98673 0 1122300 -828.98673 -828.98673 0.13300305 1.2369526 -1.902737 1.0647936 -828.98673 0 1122400 -828.98673 -828.98673 0.038158048 0.002858947 -0.021046576 0.13266177 -828.98673 0 1122500 -828.98673 -828.98673 -0.11624631 -0.30147316 -0.058366842 0.011101086 -828.98673 0 1122600 -828.98673 -828.98673 0.11598485 0.17861061 0.11362613 0.055717811 -828.98673 0 1122700 -828.98673 -828.98673 0.016446321 0.018681998 0.012637698 0.018019266 -828.98673 0 1122739 -828.98673 -828.98673 0.019976496 0.033598149 0.027102019 -0.00077067988 -828.98673 0 Loop time of 1.21408 on 1 procs for 816 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 = -828.976470885 -828.986726651 -828.986726651 Force two-norm initial, final = 4.58321 5.24696e-05 Force max component initial, final = 3.29473 3.9409e-05 Final line search alpha, max atom move = 1 3.9409e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9138 | 0.9138 | 0.9138 | 0.0 | 75.27 Neigh | 0.15549 | 0.15549 | 0.15549 | 0.0 | 12.81 Comm | 0.04516 | 0.04516 | 0.04516 | 0.0 | 3.72 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.06 Other | | 0.09874 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122739 -828.68158 -828.68158 1315.7884 -1367.0349 1808.5912 3505.8089 -828.68158 0 1122800 -828.69648 -828.69648 76.468292 176.03622 19.794735 33.573926 -828.69648 0 1122900 -828.69695 -828.69695 -0.6313772 -12.811616 14.696243 -3.7787585 -828.69695 0 1123000 -828.69696 -828.69696 5.1009902 8.1891133 4.054577 3.0592803 -828.69696 0 1123100 -828.69696 -828.69696 0.20804536 -0.49367999 1.5617331 -0.44391709 -828.69696 0 1123200 -828.69696 -828.69696 0.025305212 -0.0022021762 0.053649816 0.024467998 -828.69696 0 1123300 -828.69696 -828.69696 0.00023497865 -0.0013837614 0.00025096251 0.0018377348 -828.69696 0 1123400 -828.69696 -828.69696 6.6837465e-07 1.6537151e-06 6.4196325e-07 -2.9055439e-07 -828.69696 0 1123500 -828.69696 -828.69696 -3.5485412e-07 -1.192133e-06 -3.1099096e-07 4.3856163e-07 -828.69696 0 1123506 -828.69696 -828.69696 -3.4988259e-08 5.3129541e-08 -3.3026506e-08 -1.2506781e-07 -828.69696 0 Loop time of 1.12069 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.681581906 -828.696957571 -828.696957571 Force two-norm initial, final = 5.04807 2.40912e-10 Force max component initial, final = 4.11116 1.46655e-10 Final line search alpha, max atom move = 1 1.46655e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85789 | 0.85789 | 0.85789 | 0.0 | 76.55 Neigh | 0.12796 | 0.12796 | 0.12796 | 0.0 | 11.42 Comm | 0.041364 | 0.041364 | 0.041364 | 0.0 | 3.69 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.09269 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 141 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 : 1123506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123506 -828.39117 -828.39117 1331.8623 -1127.7767 1546.0554 3577.3083 -828.39117 0 1123600 -828.4063 -828.4063 71.955572 -121.60793 240.68515 96.789491 -828.4063 0 1123700 -828.40652 -828.40652 -6.564433 -10.403943 -4.2166465 -5.0727092 -828.40652 0 1123800 -828.40653 -828.40653 0.95951054 0.64008337 -3.7005023 5.9389505 -828.40653 0 1123900 -828.40653 -828.40653 0.042626705 0.21334073 0.017724499 -0.10318511 -828.40653 0 1124000 -828.40653 -828.40653 -0.019674446 -0.1606129 -0.0088326844 0.11042225 -828.40653 0 1124100 -828.40653 -828.40653 -0.032246516 -0.03424996 0.018083516 -0.080573104 -828.40653 0 1124200 -828.40653 -828.40653 0.043613045 0.045252561 0.034295967 0.051290607 -828.40653 0 1124300 -828.40653 -828.40653 2.8755969e-05 -8.3825642e-05 -0.00011641624 0.00028650979 -828.40653 0 1124400 -828.40653 -828.40653 5.3154305e-07 -1.1524047e-05 1.2318766e-05 7.9991089e-07 -828.40653 0 1124500 -828.40653 -828.40653 -7.3502045e-08 -7.1368166e-08 -5.6001047e-08 -9.3136922e-08 -828.40653 0 1124508 -828.40653 -828.40653 3.0864678e-08 2.8755458e-08 1.3077924e-07 -6.6940664e-08 -828.40653 0 Loop time of 1.46714 on 1 procs for 1002 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 = -828.39116757 -828.406533657 -828.406533657 Force two-norm initial, final = 4.91665 2.37733e-10 Force max component initial, final = 4.19599 1.53421e-10 Final line search alpha, max atom move = 1 1.53421e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1274 | 1.1274 | 1.1274 | 0.0 | 76.84 Neigh | 0.16403 | 0.16403 | 0.16403 | 0.0 | 11.18 Comm | 0.053669 | 0.053669 | 0.053669 | 0.0 | 3.66 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.06 Other | | 0.121 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 180 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124508 -828.13899 -828.13899 1185.1784 -851.94495 1262.5548 3144.9253 -828.13899 0 1124600 -828.15083 -828.15083 104.26871 9.5815573 308.55035 -5.3257699 -828.15083 0 1124700 -828.15091 -828.15091 -7.7164489 -19.513311 -17.369001 13.732965 -828.15091 0 1124800 -828.15091 -828.15091 4.0062909 3.1108625 2.7401882 6.167822 -828.15091 0 1124900 -828.15091 -828.15091 -0.19845452 -0.34960185 -0.37600002 0.13023833 -828.15091 0 1125000 -828.15091 -828.15091 0.21486094 0.28940974 0.30880084 0.046372249 -828.15091 0 1125100 -828.15091 -828.15091 0.022510549 0.0080646901 0.021200614 0.038266342 -828.15091 0 1125200 -828.15091 -828.15091 -0.067262364 -0.024832279 -0.099385768 -0.077569045 -828.15091 0 1125300 -828.15091 -828.15091 0.0020152637 0.00017399789 0.0023728373 0.003498956 -828.15091 0 1125400 -828.15091 -828.15091 6.6277219e-05 -3.6199203e-05 0.00019062847 4.4402387e-05 -828.15091 0 1125500 -828.15091 -828.15091 1.6916095e-07 1.647246e-07 2.0190763e-07 1.4085062e-07 -828.15091 0 1125551 -828.15091 -828.15091 1.6769053e-08 -2.1802418e-09 2.8745277e-08 2.3742124e-08 -828.15091 0 Loop time of 1.48746 on 1 procs for 1043 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 = -828.13898565 -828.150912985 -828.150912985 Force two-norm initial, final = 4.24119 4.89846e-11 Force max component initial, final = 3.6897 3.37301e-11 Final line search alpha, max atom move = 1 3.37301e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1672 | 1.1672 | 1.1672 | 0.0 | 78.47 Neigh | 0.13923 | 0.13923 | 0.13923 | 0.0 | 9.36 Comm | 0.053813 | 0.053813 | 0.053813 | 0.0 | 3.62 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.06 Other | | 0.1262 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 153 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 : 1125551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125551 -827.9429 -827.9429 906.4387 -629.0267 905.4177 2442.9251 -827.9429 0 1125600 -827.94985 -827.94985 -0.20982048 21.691866 -53.687179 31.365851 -827.94985 0 1125700 -827.95018 -827.95018 29.076683 140.71582 11.711165 -65.196935 -827.95018 0 1125800 -827.9502 -827.9502 1.8920044 1.9348787 1.3919606 2.3491738 -827.9502 0 1125900 -827.9502 -827.9502 0.063001503 0.13458944 -0.028184183 0.082599249 -827.9502 0 1126000 -827.9502 -827.9502 0.0039177131 -0.054127201 0.057864323 0.0080160177 -827.9502 0 1126100 -827.9502 -827.9502 0.0039073736 -0.010402931 0.0073033755 0.014821677 -827.9502 0 1126200 -827.9502 -827.9502 -0.0013015892 -0.0077548153 0.010242509 -0.0063924617 -827.9502 0 1126300 -827.9502 -827.9502 -0.00045445138 -0.0006079313 -0.00038868148 -0.00036674135 -827.9502 0 1126383 -827.9502 -827.9502 1.3544059e-07 1.1332063e-07 1.3406398e-07 1.5893716e-07 -827.9502 0 Loop time of 1.19187 on 1 procs for 832 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 = -827.942904914 -827.950199899 -827.950199899 Force two-norm initial, final = 3.25694 3.92502e-10 Force max component initial, final = 2.86672 1.86504e-10 Final line search alpha, max atom move = 1 1.86504e-10 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9322 | 0.9322 | 0.9322 | 0.0 | 78.21 Neigh | 0.11441 | 0.11441 | 0.11441 | 0.0 | 9.60 Comm | 0.043318 | 0.043318 | 0.043318 | 0.0 | 3.63 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.06 Other | | 0.101 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126383 -827.81257 -827.81257 627.72134 -376.04772 607.71103 1651.5007 -827.81257 0 1126400 -827.81547 -827.81547 -96.902932 243.86024 -319.82831 -214.74073 -827.81547 0 1126500 -827.81587 -827.81587 -29.102932 18.480714 -63.278812 -42.5107 -827.81587 0 1126600 -827.81589 -827.81589 0.42603259 9.6234788 -6.4563133 -1.8890678 -827.81589 0 1126700 -827.81589 -827.81589 0.088972511 -0.33935063 0.1229267 0.48334146 -827.81589 0 1126800 -827.81589 -827.81589 -0.041830541 -0.11823389 0.06462814 -0.071885873 -827.81589 0 1126900 -827.81589 -827.81589 -0.041795131 -0.058385428 -0.028880282 -0.038119683 -827.81589 0 1127000 -827.81589 -827.81589 -0.076669708 -0.15580922 -0.012357062 -0.061842838 -827.81589 0 1127100 -827.81589 -827.81589 -0.015936538 -0.017888425 -0.016289799 -0.01363139 -827.81589 0 1127200 -827.81589 -827.81589 -0.0002661125 -0.0070448694 0.0082045372 -0.0019580053 -827.81589 0 1127300 -827.81589 -827.81589 -8.1981843e-07 -9.7107698e-06 1.1741043e-05 -4.4897287e-06 -827.81589 0 1127400 -827.81589 -827.81589 4.0846262e-08 -1.7436562e-07 3.5456611e-07 -5.7661702e-08 -827.81589 0 1127424 -827.81589 -827.81589 -1.348095e-08 -3.1386953e-08 -2.6530864e-08 1.7474965e-08 -827.81589 0 Loop time of 1.43522 on 1 procs for 1041 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 = -827.812574804 -827.815894337 -827.815894337 Force two-norm initial, final = 2.1861 6.17451e-11 Force max component initial, final = 1.93833 3.68438e-11 Final line search alpha, max atom move = 1 3.68438e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1606 | 1.1606 | 1.1606 | 0.0 | 80.86 Neigh | 0.095524 | 0.095524 | 0.095524 | 0.0 | 6.66 Comm | 0.051523 | 0.051523 | 0.051523 | 0.0 | 3.59 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.1265 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 105 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 : 1127424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127424 -827.75301 -827.75301 286.58004 -198.01807 281.95321 775.80498 -827.75301 0 1127500 -827.75373 -827.75373 -9.8000835 2.5006377 -24.767134 -7.133754 -827.75373 0 1127600 -827.75374 -827.75374 -3.0107402 0.57900163 -4.8282008 -4.7830215 -827.75374 0 1127700 -827.75374 -827.75374 -0.59046576 -0.71324605 -2.1341152 1.075964 -827.75374 0 1127800 -827.75374 -827.75374 -0.95591023 -0.86273202 0.90097348 -2.9059722 -827.75374 0 1127900 -827.75374 -827.75374 0.050063616 0.054287873 0.11743946 -0.021536485 -827.75374 0 1127919 -827.75374 -827.75374 3.2340298e-05 0.019976301 -0.0011914247 -0.018687856 -827.75374 0 Loop time of 0.729604 on 1 procs for 495 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 = -827.753006355 -827.753738381 -827.753738381 Force two-norm initial, final = 1.03042 4.51017e-05 Force max component initial, final = 0.910654 2.34503e-05 Final line search alpha, max atom move = 1 2.34503e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55349 | 0.55349 | 0.55349 | 0.0 | 75.86 Neigh | 0.087475 | 0.087475 | 0.087475 | 0.0 | 11.99 Comm | 0.027461 | 0.027461 | 0.027461 | 0.0 | 3.76 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.06 Other | | 0.06065 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1127919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127919 -827.76494 -827.76494 -56.550026 7.7746176 -47.308906 -130.11579 -827.76494 0 1128000 -827.76495 -827.76495 0.2337395 0.52982134 0.29692622 -0.12552905 -827.76495 0 1128100 -827.76495 -827.76495 0.06748811 0.34693315 -0.19428033 0.049811513 -827.76495 0 1128200 -827.76495 -827.76495 -0.00080277073 0.10650984 -0.094530678 -0.014387472 -827.76495 0 1128300 -827.76495 -827.76495 0.00083074711 -0.013281812 -0.010965623 0.026739676 -827.76495 0 1128400 -827.76495 -827.76495 0.00020419333 0.00012505075 0.00016951239 0.00031801685 -827.76495 0 1128500 -827.76495 -827.76495 2.4948604e-07 -4.0920487e-07 1.1307374e-06 2.6925614e-08 -827.76495 0 1128582 -827.76495 -827.76495 -8.3503254e-09 -1.3765951e-09 -8.4044687e-09 -1.5269912e-08 -827.76495 0 Loop time of 0.885033 on 1 procs for 663 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 = -827.764935397 -827.764954477 -827.764954477 Force two-norm initial, final = 0.167831 2.2759e-11 Force max component initial, final = 0.152741 1.79251e-11 Final line search alpha, max atom move = 1 1.79251e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73242 | 0.73242 | 0.73242 | 0.0 | 82.76 Neigh | 0.039498 | 0.039498 | 0.039498 | 0.0 | 4.46 Comm | 0.031375 | 0.031375 | 0.031375 | 0.0 | 3.55 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.07 Other | | 0.08102 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 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 : 1128582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128582 -827.84829 -827.84829 -379.47773 213.19205 -346.97566 -1004.6496 -827.84829 0 1128600 -827.84936 -827.84936 -37.873361 11.883148 -50.374516 -75.128717 -827.84936 0 1128700 -827.84953 -827.84953 -0.15646519 1.6618324 6.5861656 -8.7173936 -827.84953 0 1128800 -827.84954 -827.84954 -0.11551721 -1.5055653 0.59785965 0.56115406 -827.84954 0 1128900 -827.84954 -827.84954 0.56072681 0.54040815 0.99444618 0.14732611 -827.84954 0 1129000 -827.84954 -827.84954 0.0016817913 0.00090926344 0.033521613 -0.029385503 -827.84954 0 1129100 -827.84954 -827.84954 0.00012772776 0.00021188114 0.00013544948 3.5852654e-05 -827.84954 0 1129200 -827.84954 -827.84954 1.4793422e-05 4.7352442e-06 4.3979458e-05 -4.3344375e-06 -827.84954 0 1129300 -827.84954 -827.84954 1.7826502e-08 -1.9382203e-08 -6.3696773e-08 1.3655848e-07 -827.84954 0 1129333 -827.84954 -827.84954 -4.293125e-08 -1.6345045e-07 -5.8451808e-08 9.3108512e-08 -827.84954 0 Loop time of 1.0383 on 1 procs for 751 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 = -827.848292286 -827.849535754 -827.849535754 Force two-norm initial, final = 1.31585 3.0458e-10 Force max component initial, final = 1.17933 1.91852e-10 Final line search alpha, max atom move = 1 1.91852e-10 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8284 | 0.8284 | 0.8284 | 0.0 | 79.78 Neigh | 0.080893 | 0.080893 | 0.080893 | 0.0 | 7.79 Comm | 0.037471 | 0.037471 | 0.037471 | 0.0 | 3.61 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.06 Other | | 0.09064 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129333 -828.0007 -828.0007 -635.66252 494.7011 -630.29148 -1771.3972 -828.0007 0 1129400 -828.00466 -828.00466 -16.283369 -23.165733 -12.3251 -13.359276 -828.00466 0 1129500 -828.00479 -828.00479 -0.20644891 0.2758422 3.8819831 -4.777172 -828.00479 0 1129600 -828.00479 -828.00479 -1.187652 -1.2150453 -0.91085749 -1.437053 -828.00479 0 1129700 -828.00479 -828.00479 -0.0047896551 0.055336589 -0.040471974 -0.02923358 -828.00479 0 1129800 -828.00479 -828.00479 0.001050926 0.0010901806 0.0016917133 0.00037088404 -828.00479 0 1129900 -828.00479 -828.00479 2.6117918e-05 -1.1624921e-05 4.9488656e-05 4.0490018e-05 -828.00479 0 1130000 -828.00479 -828.00479 1.2790639e-07 -3.5047681e-07 -3.6615394e-07 1.1003499e-06 -828.00479 0 1130079 -828.00479 -828.00479 -1.129021e-08 6.3429822e-09 -1.6087196e-08 -2.4126417e-08 -828.00479 0 Loop time of 1.07743 on 1 procs for 746 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 = -828.000699121 -828.004793778 -828.004793778 Force two-norm initial, final = 2.36155 3.9455e-11 Force max component initial, final = 2.07924 2.83198e-11 Final line search alpha, max atom move = 1 2.83198e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82618 | 0.82618 | 0.82618 | 0.0 | 76.68 Neigh | 0.12038 | 0.12038 | 0.12038 | 0.0 | 11.17 Comm | 0.039879 | 0.039879 | 0.039879 | 0.0 | 3.70 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.09018 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130079 -828.21616 -828.21616 -934.49983 624.19487 -927.0955 -2500.5989 -828.21616 0 1130100 -828.22358 -828.22358 -53.834794 -115.77851 -116.32761 70.601739 -828.22358 0 1130200 -828.22434 -828.22434 -1.0424217 -52.047724 10.576709 38.34375 -828.22434 0 1130300 -828.22436 -828.22436 8.4765547 3.1485356 10.178513 12.102615 -828.22436 0 1130400 -828.22436 -828.22436 4.4921737 3.8586304 4.3201297 5.2977609 -828.22436 0 1130500 -828.22436 -828.22436 0.24186388 0.11446259 0.14508224 0.46604681 -828.22436 0 1130600 -828.22436 -828.22436 -0.0084308548 0.018259179 0.055576121 -0.099127864 -828.22436 0 1130700 -828.22436 -828.22436 -0.016383198 -0.0020358109 -0.035872916 -0.011240866 -828.22436 0 1130800 -828.22436 -828.22436 -0.0010265713 -0.0010871817 -0.0009382037 -0.0010543283 -828.22436 0 1130890 -828.22436 -828.22436 -6.8679273e-07 -7.4195254e-07 -6.4122748e-07 -6.7719818e-07 -828.22436 0 Loop time of 1.19789 on 1 procs for 811 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 = -828.216164736 -828.224358523 -828.224358523 Force two-norm initial, final = 3.32555 1.40106e-09 Force max component initial, final = 2.93479 8.70561e-10 Final line search alpha, max atom move = 1 8.70561e-10 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89369 | 0.89369 | 0.89369 | 0.0 | 74.60 Neigh | 0.15982 | 0.15982 | 0.15982 | 0.0 | 13.34 Comm | 0.045463 | 0.045463 | 0.045463 | 0.0 | 3.80 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.06 Other | | 0.0981 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 178 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130890 -828.48228 -828.48228 -1113.3983 861.57766 -1197.3033 -3004.4693 -828.48228 0 1130900 -828.4912 -828.4912 -1605.4375 -493.02195 -810.00647 -3513.2841 -828.4912 0 1131000 -828.49443 -828.49443 -12.356698 -17.123362 -1.8380484 -18.108685 -828.49443 0 1131100 -828.49452 -828.49452 -8.1089326 -41.422096 14.253244 2.842054 -828.49452 0 1131200 -828.49452 -828.49452 -0.72821947 -0.81415442 -2.3888104 1.0183064 -828.49452 0 1131300 -828.49452 -828.49452 -0.095701453 -0.1596792 -0.10961134 -0.017813812 -828.49452 0 1131400 -828.49452 -828.49452 0.075271378 0.098168516 0.04566231 0.081983308 -828.49452 0 1131500 -828.49452 -828.49452 3.2489293e-05 -2.9874126e-05 -5.4648848e-05 0.00018199085 -828.49452 0 1131600 -828.49452 -828.49452 3.6485174e-06 4.5528471e-06 2.7148922e-06 3.6778131e-06 -828.49452 0 1131628 -828.49452 -828.49452 -8.984491e-06 -5.6736956e-06 -1.3147557e-05 -8.1322201e-06 -828.49452 0 Loop time of 1.07075 on 1 procs for 738 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 = -828.482282416 -828.494519059 -828.494519059 Force two-norm initial, final = 4.06243 1.94581e-08 Force max component initial, final = 3.52549 1.54251e-08 Final line search alpha, max atom move = 1 1.54251e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81492 | 0.81492 | 0.81492 | 0.0 | 76.11 Neigh | 0.12582 | 0.12582 | 0.12582 | 0.0 | 11.75 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 3.73 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.06 Other | | 0.08929 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 140 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131628 -828.77651 -828.77651 -1230.5648 1082.197 -1459.8057 -3314.0857 -828.77651 0 1131700 -828.79113 -828.79113 -255.5268 -249.51003 -232.52 -284.55036 -828.79113 0 1131800 -828.79134 -828.79134 6.2489767 29.33034 -17.72627 7.1428598 -828.79134 0 1131900 -828.79134 -828.79134 -0.43433762 14.173515 -5.839279 -9.6372488 -828.79134 0 1132000 -828.79134 -828.79134 0.077013302 0.23717383 -0.19494572 0.1888118 -828.79134 0 1132100 -828.79134 -828.79134 0.16770672 -0.03508115 0.30536308 0.23283823 -828.79134 0 1132200 -828.79134 -828.79134 0.090522392 -0.016228383 0.13190445 0.15589111 -828.79134 0 1132300 -828.79134 -828.79134 0.23973487 0.276935 0.26619568 0.17607392 -828.79134 0 1132400 -828.79134 -828.79134 0.2692123 0.28267943 0.31599138 0.20896608 -828.79134 0 1132500 -828.79134 -828.79134 0.014111452 0.0051664748 0.015976295 0.021191586 -828.79134 0 1132600 -828.79134 -828.79134 -0.00029155099 0.014088237 -0.0065780124 -0.0083848774 -828.79134 0 1132629 -828.79134 -828.79134 0.022869647 0.032441683 0.014490064 0.021677194 -828.79134 0 Loop time of 1.42374 on 1 procs for 1001 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 = -828.776507524 -828.791344214 -828.791344214 Force two-norm initial, final = 4.57709 5.00276e-05 Force max component initial, final = 3.88794 3.80442e-05 Final line search alpha, max atom move = 1 3.80442e-05 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1081 | 1.1081 | 1.1081 | 0.0 | 77.83 Neigh | 0.1412 | 0.1412 | 0.1412 | 0.0 | 9.92 Comm | 0.052219 | 0.052219 | 0.052219 | 0.0 | 3.67 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.07 Other | | 0.1211 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 157 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132629 -829.06112 -829.06112 -1148.9343 1329.196 -1685.7784 -3090.2204 -829.06112 0 1132700 -829.07416 -829.07416 13.503959 -61.730437 68.526903 33.715411 -829.07416 0 1132800 -829.07459 -829.07459 -6.6100263 6.3700315 -7.8067475 -18.393363 -829.07459 0 1132900 -829.0746 -829.0746 -4.5099126 -3.850154 -2.3806145 -7.2989694 -829.0746 0 1133000 -829.0746 -829.0746 0.47209521 -0.024823319 1.4802222 -0.039113254 -829.0746 0 1133100 -829.0746 -829.0746 0.45670076 0.11661001 0.79965816 0.45383412 -829.0746 0 1133200 -829.0746 -829.0746 -0.042772359 -0.13524195 0.10764707 -0.1007222 -829.0746 0 1133300 -829.0746 -829.0746 -0.044074714 0.065623432 -0.085539913 -0.11230766 -829.0746 0 1133356 -829.0746 -829.0746 -0.2897461 -0.29415492 -0.37321855 -0.20186483 -829.0746 0 Loop time of 1.07838 on 1 procs for 727 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 = -829.061119402 -829.074601351 -829.074601351 Force two-norm initial, final = 4.54413 0.000606585 Force max component initial, final = 3.62443 0.000437705 Final line search alpha, max atom move = 1 0.000437705 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80112 | 0.80112 | 0.80112 | 0.0 | 74.29 Neigh | 0.14757 | 0.14757 | 0.14757 | 0.0 | 13.68 Comm | 0.04087 | 0.04087 | 0.04087 | 0.0 | 3.79 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.06 Other | | 0.08804 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 164 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133356 -829.27536 -829.27536 -847.35851 1580.1373 -1833.7262 -2288.4866 -829.27536 0 1133400 -829.28274 -829.28274 -48.634363 -109.53466 33.999599 -70.368031 -829.28274 0 1133500 -829.28303 -829.28303 3.8421742 -5.2513232 5.0187506 11.759095 -829.28303 0 1133600 -829.28303 -829.28303 -1.5216352 -2.9709193 -1.5843312 -0.0096551394 -829.28303 0 1133700 -829.28303 -829.28303 1.1557188 1.0183888 1.1231006 1.3256668 -829.28303 0 1133800 -829.28303 -829.28303 -0.0036839802 0.052021122 -0.068582908 0.0055098457 -829.28303 0 1133900 -829.28303 -829.28303 1.9316363e-05 0.00016335733 0.00011633861 -0.00022174685 -829.28303 0 1134000 -829.28303 -829.28303 -1.1901821e-05 -9.6226339e-06 -1.0745367e-05 -1.5337462e-05 -829.28303 0 1134037 -829.28303 -829.28303 1.5053629e-07 2.3171155e-07 6.9190641e-08 1.5070667e-07 -829.28303 0 Loop time of 0.993822 on 1 procs for 681 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 = -829.275358104 -829.283034109 -829.283034109 Force two-norm initial, final = 3.98881 3.79332e-10 Force max component initial, final = 2.68351 2.71598e-10 Final line search alpha, max atom move = 1 2.71598e-10 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75218 | 0.75218 | 0.75218 | 0.0 | 75.69 Neigh | 0.12009 | 0.12009 | 0.12009 | 0.0 | 12.08 Comm | 0.037537 | 0.037537 | 0.037537 | 0.0 | 3.78 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.06 Other | | 0.08332 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 133 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134037 -829.34157 -829.34157 -239.12816 1812.8417 -1852.0795 -678.14669 -829.34157 0 1134100 -829.34272 -829.34272 -37.450451 -22.741068 -134.13198 44.521691 -829.34272 0 1134200 -829.34274 -829.34274 4.6488087 -6.3329543 7.3405951 12.938785 -829.34274 0 1134300 -829.34274 -829.34274 -0.44927694 1.8833245 -0.343773 -2.8873824 -829.34274 0 1134400 -829.34274 -829.34274 0.027153131 0.039115586 0.025139915 0.017203891 -829.34274 0 1134500 -829.34274 -829.34274 -0.00026629069 0.00049367422 9.218911e-05 -0.0013847354 -829.34274 0 1134600 -829.34274 -829.34274 -4.9426604e-06 -0.00010143073 2.224174e-05 6.4361005e-05 -829.34274 0 1134683 -829.34274 -829.34274 1.6533269e-07 1.9307377e-07 9.6528881e-07 -6.6236451e-07 -829.34274 0 Loop time of 0.902057 on 1 procs for 646 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 = -829.341567452 -829.342742166 -829.342742166 Force two-norm initial, final = 3.15004 1.82456e-09 Force max component initial, final = 2.17143 1.13196e-09 Final line search alpha, max atom move = 1 1.13196e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71237 | 0.71237 | 0.71237 | 0.0 | 78.97 Neigh | 0.076926 | 0.076926 | 0.076926 | 0.0 | 8.53 Comm | 0.033054 | 0.033054 | 0.033054 | 0.0 | 3.66 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.06 Other | | 0.07902 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1134683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134683 -829.1875 -829.1875 658.05939 1941.3405 -1703.3039 1736.1416 -829.1875 0 1134700 -829.1913 -829.1913 38.877538 119.42396 81.463674 -84.25502 -829.1913 0 1134800 -829.19187 -829.19187 -19.677733 -9.2574378 -12.484666 -37.291094 -829.19187 0 1134900 -829.19187 -829.19187 0.43140328 0.87982302 0.54266664 -0.12827982 -829.19187 0 1135000 -829.19187 -829.19187 -0.0045091818 -0.049962655 -0.001872081 0.03830719 -829.19187 0 1135100 -829.19187 -829.19187 0.15411049 0.012136432 0.25168133 0.1985137 -829.19187 0 1135200 -829.19187 -829.19187 0.0046318248 0.015903575 0.0066212115 -0.0086293123 -829.19187 0 1135300 -829.19187 -829.19187 -0.00370286 0.0022321474 -0.0054768283 -0.0078638992 -829.19187 0 1135400 -829.19187 -829.19187 1.4654445e-05 4.4454622e-06 2.5775232e-05 1.374264e-05 -829.19187 0 1135500 -829.19187 -829.19187 3.5800957e-08 2.3379473e-08 -2.8835863e-07 3.7238203e-07 -829.19187 0 1135557 -829.19187 -829.19187 -3.679274e-08 -9.1738135e-08 -1.7221585e-08 -1.4185012e-09 -829.19187 0 Loop time of 1.18397 on 1 procs for 874 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 = -829.187504253 -829.191868344 -829.191868344 Force two-norm initial, final = 3.70017 1.19095e-10 Force max component initial, final = 2.27599 1.07541e-10 Final line search alpha, max atom move = 1 1.07541e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96208 | 0.96208 | 0.96208 | 0.0 | 81.26 Neigh | 0.073467 | 0.073467 | 0.073467 | 0.0 | 6.21 Comm | 0.042186 | 0.042186 | 0.042186 | 0.0 | 3.56 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.06 Other | | 0.1053 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1135557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135557 -828.78955 -828.78955 1678.3076 1863.5931 -1410.2154 4581.5451 -828.78955 0 1135600 -828.81356 -828.81356 59.235798 -63.439073 125.95208 115.19438 -828.81356 0 1135700 -828.81534 -828.81534 -46.564772 -90.016097 7.8634673 -57.541685 -828.81534 0 1135800 -828.81537 -828.81537 0.80800312 2.0905339 -1.1945522 1.5280277 -828.81537 0 1135900 -828.81537 -828.81537 0.40090315 1.7529534 -0.17865951 -0.37158445 -828.81537 0 1136000 -828.81537 -828.81537 0.023634513 0.029596627 -0.020685032 0.061991942 -828.81537 0 1136100 -828.81537 -828.81537 0.0041927484 0.0042157176 0.014551638 -0.0061891104 -828.81537 0 1136200 -828.81537 -828.81537 -0.00029765132 -0.00044289262 -0.00030397983 -0.0001460815 -828.81537 0 1136300 -828.81537 -828.81537 1.8625335e-05 1.724288e-05 1.9188108e-05 1.9445017e-05 -828.81537 0 1136400 -828.81537 -828.81537 -1.8758951e-07 -2.6680844e-07 -4.4602873e-08 -2.5135721e-07 -828.81537 0 1136452 -828.81537 -828.81537 -1.7271874e-08 -2.908451e-08 -1.61859e-08 -6.5452127e-09 -828.81537 0 Loop time of 1.32147 on 1 procs for 895 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 = -828.789553259 -828.815371295 -828.815371295 Force two-norm initial, final = 6.24485 4.40979e-11 Force max component initial, final = 5.37192 3.41081e-11 Final line search alpha, max atom move = 1 3.41081e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98647 | 0.98647 | 0.98647 | 0.0 | 74.65 Neigh | 0.17541 | 0.17541 | 0.17541 | 0.0 | 13.27 Comm | 0.050188 | 0.050188 | 0.050188 | 0.0 | 3.80 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.06 Other | | 0.1085 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 196 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136452 -828.19843 -828.19843 2606.4007 1602.6964 -1023.8211 7240.3268 -828.19843 0 1136500 -828.25567 -828.25567 174.73694 315.22779 202.91523 6.0677865 -828.25567 0 1136600 -828.2577 -828.2577 0.41776007 9.368764 -5.9593747 -2.1561091 -828.2577 0 1136700 -828.25772 -828.25772 8.0784307 12.992984 11.435175 -0.19286778 -828.25772 0 1136800 -828.25772 -828.25772 1.2583921 2.133782 1.5061758 0.13521851 -828.25772 0 1136900 -828.25773 -828.25773 -0.7331243 -3.6414207 1.7842186 -0.34217075 -828.25773 0 1137000 -828.25773 -828.25773 0.0037425125 0.059409833 0.21319781 -0.2613801 -828.25773 0 1137100 -828.25773 -828.25773 -0.14848108 -0.34749784 -0.19541581 0.097470411 -828.25773 0 1137200 -828.25773 -828.25773 0.12158178 0.13580006 0.2900241 -0.061078816 -828.25773 0 1137300 -828.25773 -828.25773 -0.048070659 -0.15084927 -0.023110637 0.029747928 -828.25773 0 1137315 -828.25773 -828.25773 0.0072060989 0.0070950235 0.0014477461 0.013075527 -828.25773 0 Loop time of 1.28568 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.198434811 -828.257725631 -828.257725631 Force two-norm initial, final = 9.13502 2.86677e-05 Force max component initial, final = 8.49181 1.53338e-05 Final line search alpha, max atom move = 1 1.53338e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94893 | 0.94893 | 0.94893 | 0.0 | 73.81 Neigh | 0.18249 | 0.18249 | 0.18249 | 0.0 | 14.19 Comm | 0.048866 | 0.048866 | 0.048866 | 0.0 | 3.80 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.1045 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 204 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137315 -827.50933 -827.50933 3181.4489 1165.0392 -667.79731 9047.1047 -827.50933 0 1137400 -827.59599 -827.59599 5.0573277 -233.83274 268.22514 -19.220417 -827.59599 0 1137500 -827.5966 -827.5966 -11.198789 -11.955156 -12.902421 -8.7387896 -827.5966 0 1137600 -827.59662 -827.59662 -0.41381752 1.640074 -3.5815574 0.70003084 -827.59662 0 1137700 -827.59662 -827.59662 -0.32550794 1.1841308 -6.0620602 3.9014055 -827.59662 0 1137800 -827.59662 -827.59662 -0.69114294 -0.58365738 -2.4437833 0.95401189 -827.59662 0 1137900 -827.59662 -827.59662 0.11643082 -0.92236826 0.40009067 0.87157004 -827.59662 0 1138000 -827.59662 -827.59662 -0.16293171 -0.27668432 0.15878242 -0.37089324 -827.59662 0 1138100 -827.59662 -827.59662 0.0190537 0.033630083 0.043419946 -0.019888927 -827.59662 0 1138200 -827.59662 -827.59662 0.031641781 0.057176155 0.025994899 0.011754289 -827.59662 0 1138300 -827.59662 -827.59662 -0.0055357367 -0.027222505 -0.033172946 0.043788241 -827.59662 0 1138400 -827.59662 -827.59662 -0.0028572304 -0.0044575729 -0.0043977283 0.00028361009 -827.59662 0 1138500 -827.59662 -827.59662 0.00046450241 7.7757772e-06 0.000400736 0.00098499545 -827.59662 0 1138538 -827.59662 -827.59662 -2.8218891e-06 0.00013374632 2.8128746e-05 -0.00017034074 -827.59662 0 Loop time of 1.75091 on 1 procs for 1223 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 = -827.509330679 -827.596624106 -827.596624106 Force two-norm initial, final = 11.172 2.7671e-07 Force max component initial, final = 10.6156 1.9985e-07 Final line search alpha, max atom move = 1 1.9985e-07 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 76.86 Neigh | 0.19116 | 0.19116 | 0.19116 | 0.0 | 10.92 Comm | 0.065142 | 0.065142 | 0.065142 | 0.0 | 3.72 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.06 Other | | 0.1476 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 213 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138538 -826.80741 -826.80741 3369.0453 722.79025 -398.28408 9782.6297 -826.80741 0 1138600 -826.90395 -826.90395 54.445356 65.705056 239.1653 -141.53428 -826.90395 0 1138700 -826.9065 -826.9065 60.292599 98.486456 65.825547 16.565792 -826.9065 0 1138800 -826.90654 -826.90654 -1.7352993 -6.9103366 1.1854424 0.51899622 -826.90654 0 1138900 -826.90654 -826.90654 -5.5958855 -2.5522665 -12.956115 -1.2792749 -826.90654 0 1139000 -826.90654 -826.90654 1.2199922 1.1376133 1.7651477 0.75721554 -826.90654 0 1139100 -826.90654 -826.90654 0.50650468 0.71949383 0.25202163 0.54799859 -826.90654 0 1139200 -826.90654 -826.90654 -0.0039112968 -0.083955821 0.031273233 0.040948698 -826.90654 0 1139300 -826.90654 -826.90654 2.6577628e-05 2.5998373e-05 1.7151509e-06 5.201936e-05 -826.90654 0 1139400 -826.90654 -826.90654 6.0454906e-08 1.572744e-06 -1.5025589e-06 1.1117961e-07 -826.90654 0 1139401 -826.90654 -826.90654 -1.1501986e-06 -1.0182794e-06 -1.2023836e-06 -1.2299327e-06 -826.90654 0 Loop time of 1.2967 on 1 procs for 863 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 = -826.807408235 -826.906543636 -826.906543636 Force two-norm initial, final = 11.9953 2.38662e-09 Force max component initial, final = 11.4851 1.44385e-09 Final line search alpha, max atom move = 1 1.44385e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94641 | 0.94641 | 0.94641 | 0.0 | 72.99 Neigh | 0.19377 | 0.19377 | 0.19377 | 0.0 | 14.94 Comm | 0.049843 | 0.049843 | 0.049843 | 0.0 | 3.84 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.06 Other | | 0.1058 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 215 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139401 -826.14462 -826.14462 3258.9412 249.79637 -209.40729 9736.4346 -826.14462 0 1139500 -826.24013 -826.24013 -368.4221 -308.40995 -400.77312 -396.08322 -826.24013 0 1139600 -826.24079 -826.24079 -3.7465651 -4.0669688 -2.8634443 -4.3092824 -826.24079 0 1139700 -826.24081 -826.24081 -22.973083 -12.706362 -27.08429 -29.128597 -826.24081 0 1139800 -826.24081 -826.24081 0.87603332 0.77639257 1.0122085 0.8394989 -826.24081 0 1139900 -826.24081 -826.24081 0.24645399 0.51976547 0.11135138 0.10824511 -826.24081 0 1140000 -826.24081 -826.24081 -0.50735817 -0.97871061 -0.027230228 -0.51613368 -826.24081 0 1140100 -826.24081 -826.24081 0.12823649 0.41347068 -0.40898662 0.38022542 -826.24081 0 1140200 -826.24081 -826.24081 -0.0078450389 -0.012389482 -0.0031741847 -0.0079714504 -826.24081 0 1140300 -826.24081 -826.24081 -0.00014900184 -0.00042025876 -0.00051315657 0.00048640982 -826.24081 0 1140400 -826.24081 -826.24081 3.5520957e-05 -0.00034509126 0.00032238763 0.00012926651 -826.24081 0 1140467 -826.24081 -826.24081 2.548688e-05 3.0487451e-05 3.114229e-05 1.4830899e-05 -826.24081 0 Loop time of 1.53048 on 1 procs for 1066 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 = -826.144623245 -826.240810078 -826.240810078 Force two-norm initial, final = 11.8988 6.02172e-08 Force max component initial, final = 11.4379 3.66055e-08 Final line search alpha, max atom move = 1 3.66055e-08 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 76.44 Neigh | 0.17344 | 0.17344 | 0.17344 | 0.0 | 11.33 Comm | 0.057252 | 0.057252 | 0.057252 | 0.0 | 3.74 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.1289 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 193 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140467 -825.54578 -825.54578 3023.5793 0.62585365 -91.828447 9161.9406 -825.54578 0 1140500 -825.62429 -825.62429 -124.94376 -69.661845 -180.73308 -124.43636 -825.62429 0 1140600 -825.62967 -825.62967 -68.75382 133.24557 -267.64419 -71.862839 -825.62967 0 1140700 -825.62998 -825.62998 3.6587609 1.5149917 5.7600711 3.7012199 -825.62998 0 1140800 -825.62999 -825.62999 -0.474245 -0.45223505 -1.9234726 0.95297261 -825.62999 0 1140900 -825.62999 -825.62999 1.1227502 -1.4250456 2.116565 2.6767313 -825.62999 0 1141000 -825.62999 -825.62999 -0.41889922 -0.67658531 -0.34757664 -0.23253572 -825.62999 0 1141100 -825.62999 -825.62999 -0.23219684 -0.096225397 -0.29090913 -0.30945599 -825.62999 0 1141200 -825.62999 -825.62999 -0.27630223 -0.035710494 -0.30538261 -0.48781358 -825.62999 0 1141300 -825.62999 -825.62999 0.049051493 0.09206461 0.065693793 -0.010603923 -825.62999 0 1141400 -825.62999 -825.62999 -0.015695487 -0.014513683 -0.014190258 -0.01838252 -825.62999 0 1141500 -825.62999 -825.62999 0.00095990108 -0.011463016 0.0066430253 0.0076996944 -825.62999 0 1141516 -825.62999 -825.62999 0.0066590198 0.010364358 0.0040702542 0.005542447 -825.62999 0 Loop time of 1.46957 on 1 procs for 1049 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.545777449 -825.629992815 -825.629992815 Force two-norm initial, final = 11.1857 1.66941e-05 Force max component initial, final = 10.7698 1.21919e-05 Final line search alpha, max atom move = 1 1.21919e-05 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1555 | 1.1555 | 1.1555 | 0.0 | 78.63 Neigh | 0.13029 | 0.13029 | 0.13029 | 0.0 | 8.87 Comm | 0.054178 | 0.054178 | 0.054178 | 0.0 | 3.69 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.06 Other | | 0.1285 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 145 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 : 1141516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141516 -825.01919 -825.01919 2710.0591 -167.22192 -24.817123 8322.2164 -825.01919 0 1141600 -825.08658 -825.08658 53.22451 -80.795927 -170.16619 410.63565 -825.08658 0 1141700 -825.08832 -825.08832 -4.9322 -11.845294 11.925463 -14.876769 -825.08832 0 1141800 -825.08833 -825.08833 -15.85078 -32.371149 35.657406 -50.838595 -825.08833 0 1141900 -825.08834 -825.08834 -0.83304474 3.4999678 -2.8546336 -3.1444684 -825.08834 0 1142000 -825.08834 -825.08834 0.20540513 1.1409788 0.61583989 -1.1406033 -825.08834 0 1142100 -825.08834 -825.08834 -0.028449248 0.15386731 0.06666605 -0.3058811 -825.08834 0 1142175 -825.08834 -825.08834 -0.035751275 -0.011353805 -0.027444227 -0.068455792 -825.08834 0 Loop time of 1.02633 on 1 procs for 659 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 = -825.019194599 -825.088336969 -825.088336969 Force two-norm initial, final = 10.1545 9.00909e-05 Force max component initial, final = 9.78861 8.05162e-05 Final line search alpha, max atom move = 1 8.05162e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73281 | 0.73281 | 0.73281 | 0.0 | 71.40 Neigh | 0.17181 | 0.17181 | 0.17181 | 0.0 | 16.74 Comm | 0.03997 | 0.03997 | 0.03997 | 0.0 | 3.89 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.06 Other | | 0.08104 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59475 ave 59475 max 59475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59475 Ave neighs/atom = 512.716 Neighbor list builds = 190 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142175 -825.14968 -825.14968 -275.5623 -64.440869 99.241111 -861.48713 -825.14968 0 1142200 -825.15046 -825.15046 -18.450294 0.85883754 -35.784004 -20.425715 -825.15046 0 1142300 -825.15054 -825.15054 3.1712085 6.9347725 9.3811721 -6.8023191 -825.15054 0 1142400 -825.15055 -825.15055 1.9610867 2.3281444 2.7892378 0.76587801 -825.15055 0 1142500 -825.15055 -825.15055 -1.1024665 -2.3022759 0.78690956 -1.7920332 -825.15055 0 1142600 -825.15055 -825.15055 -0.0053631853 -0.0019171408 -0.0098587319 -0.0043136831 -825.15055 0 1142693 -825.15055 -825.15055 0.00032852352 -9.7823073e-05 0.0005286029 0.00055479073 -825.15055 0 Loop time of 0.755317 on 1 procs for 518 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 = -825.14968067 -825.150546734 -825.150546734 Force two-norm initial, final = 1.05983 9.808e-07 Force max component initial, final = 1.01386 6.5292e-07 Final line search alpha, max atom move = 1 6.5292e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57173 | 0.57173 | 0.57173 | 0.0 | 75.69 Neigh | 0.090875 | 0.090875 | 0.090875 | 0.0 | 12.03 Comm | 0.028573 | 0.028573 | 0.028573 | 0.0 | 3.78 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.06 Other | | 0.0636 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59489 ave 59489 max 59489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59489 Ave neighs/atom = 512.836 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 : 1142693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142693 -824.62972 -824.62972 2340.9188 -287.14649 14.562238 7295.3406 -824.62972 0 1142700 -824.66495 -824.66495 603.78213 484.14421 407.27241 919.92976 -824.66495 0 1142800 -824.68258 -824.68258 -40.421751 5.9695958 -8.3310522 -118.9038 -824.68258 0 1142900 -824.68285 -824.68285 19.309323 8.7534246 27.596082 21.578462 -824.68285 0 1143000 -824.68287 -824.68287 0.71024456 0.042534377 1.7887955 0.29940382 -824.68287 0 1143100 -824.68287 -824.68287 -0.048593398 -0.10087728 -0.086042291 0.04113938 -824.68287 0 1143200 -824.68287 -824.68287 0.024286597 0.012525259 0.0064217187 0.053912814 -824.68287 0 1143300 -824.68287 -824.68287 -0.020818327 -0.026900308 -0.016356462 -0.019198211 -824.68287 0 1143400 -824.68287 -824.68287 -0.00084145672 0.0046876889 -0.0032557484 -0.0039563107 -824.68287 0 1143500 -824.68287 -824.68287 -1.8281559e-05 0.00018469954 -4.4383099e-06 -0.00023510591 -824.68287 0 1143600 -824.68287 -824.68287 -2.1704779e-06 -2.3167148e-06 -2.3259276e-06 -1.8687912e-06 -824.68287 0 1143700 -824.68287 -824.68287 6.7386131e-08 1.9868967e-07 -2.3522303e-07 2.3869175e-07 -824.68287 0 1143761 -824.68287 -824.68287 6.3080749e-09 7.6058966e-09 -3.8471876e-08 4.9790204e-08 -824.68287 0 Loop time of 1.54145 on 1 procs for 1068 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 = -824.629717067 -824.682870013 -824.682870013 Force two-norm initial, final = 8.90147 8.1812e-11 Force max component initial, final = 8.58512 5.85923e-11 Final line search alpha, max atom move = 1 5.85923e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1818 | 1.1818 | 1.1818 | 0.0 | 76.67 Neigh | 0.17205 | 0.17205 | 0.17205 | 0.0 | 11.16 Comm | 0.05717 | 0.05717 | 0.05717 | 0.0 | 3.71 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.06 Other | | 0.1293 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 190 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143761 -824.2484 -824.2484 1968.194 -352.56047 39.914985 6217.2276 -824.2484 0 1143800 -824.28514 -824.28514 60.46971 97.933103 -19.257786 102.73381 -824.28514 0 1143900 -824.28743 -824.28743 7.302534 8.0838008 8.031466 5.7923352 -824.28743 0 1144000 -824.28746 -824.28746 -8.1747064 17.344265 17.092744 -58.961128 -824.28746 0 1144100 -824.28746 -824.28746 -0.0063837489 0.76541548 0.99677696 -1.7813437 -824.28746 0 1144200 -824.28746 -824.28746 0.20787844 0.25789465 -0.17190394 0.53764462 -824.28746 0 1144300 -824.28746 -824.28746 -0.2196157 -0.40390354 -0.60765035 0.35270678 -824.28746 0 1144400 -824.28746 -824.28746 -0.0026153289 -0.16507736 -0.2817238 0.43895517 -824.28746 0 1144500 -824.28746 -824.28746 0.085921817 0.066134972 0.068494861 0.12313562 -824.28746 0 1144600 -824.28746 -824.28746 0.027812359 -0.013174735 0.10913126 -0.012519443 -824.28746 0 1144700 -824.28746 -824.28746 -0.05095397 -0.10566871 0.0026650533 -0.049858255 -824.28746 0 1144800 -824.28746 -824.28746 0.0047709892 -0.030479581 0.047254911 -0.0024623621 -824.28746 0 1144900 -824.28746 -824.28746 -0.00096051266 -0.00059624885 -0.013254492 0.010969203 -824.28746 0 1145000 -824.28746 -824.28746 0.0001407343 0.00014128849 9.5772583e-05 0.00018514183 -824.28746 0 1145100 -824.28746 -824.28746 4.892655e-06 2.1737137e-05 -3.6932215e-06 -3.365951e-06 -824.28746 0 1145200 -824.28746 -824.28746 -1.5868852e-06 -2.0885723e-06 -1.3476254e-06 -1.3244581e-06 -824.28746 0 1145300 -824.28746 -824.28746 -2.8189343e-08 2.1297445e-08 -6.4087743e-08 -4.1777732e-08 -824.28746 0 1145330 -824.28746 -824.28746 -2.5029061e-09 9.8954534e-09 -1.4878423e-08 -2.5257491e-09 -824.28746 0 Loop time of 2.17557 on 1 procs for 1569 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 = -824.248404013 -824.287462282 -824.287462282 Force two-norm initial, final = 7.59084 3.31599e-11 Force max component initial, final = 7.32012 1.75247e-11 Final line search alpha, max atom move = 1 1.75247e-11 Iterations, force evaluations = 1569 3138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7354 | 1.7354 | 1.7354 | 0.0 | 79.77 Neigh | 0.1709 | 0.1709 | 0.1709 | 0.0 | 7.86 Comm | 0.078646 | 0.078646 | 0.078646 | 0.0 | 3.61 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.02 Modify | 0.0013294 | 0.0013294 | 0.0013294 | 0.0 | 0.06 Other | | 0.189 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145330 -823.93467 -823.93467 1594.0405 -378.65711 19.115679 5141.663 -823.93467 0 1145400 -823.96116 -823.96116 350.85247 134.81979 443.09568 474.64194 -823.96116 0 1145500 -823.96175 -823.96175 9.4537919 5.1993961 -26.191289 49.353268 -823.96175 0 1145600 -823.96176 -823.96176 -1.0259526 3.9788164 0.90965592 -7.9663301 -823.96176 0 1145700 -823.96176 -823.96176 -0.28357202 -0.27382451 -0.55250922 -0.024382335 -823.96176 0 1145800 -823.96176 -823.96176 -0.17953397 -0.16163844 -0.25968678 -0.1172767 -823.96176 0 1145900 -823.96176 -823.96176 -0.18854911 -0.14648745 -0.24829338 -0.17086651 -823.96176 0 1146000 -823.96176 -823.96176 -0.047711028 0.075909526 -0.061523298 -0.15751931 -823.96176 0 1146055 -823.96176 -823.96176 0.01454957 0.034034556 0.085844511 -0.076230355 -823.96176 0 Loop time of 1.10901 on 1 procs for 725 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 = -823.934672909 -823.961762395 -823.961762395 Force two-norm initial, final = 6.28312 0.000155462 Force max component initial, final = 6.05644 0.000101151 Final line search alpha, max atom move = 1 0.000101151 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80104 | 0.80104 | 0.80104 | 0.0 | 72.23 Neigh | 0.17619 | 0.17619 | 0.17619 | 0.0 | 15.89 Comm | 0.042687 | 0.042687 | 0.042687 | 0.0 | 3.85 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.05 Other | | 0.08834 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 196 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146055 -823.68504 -823.68504 1264.3893 -334.90993 23.153052 4104.9247 -823.68504 0 1146100 -823.70172 -823.70172 44.944117 9.1052126 26.582209 99.144928 -823.70172 0 1146200 -823.7025 -823.7025 -31.127085 -20.8979 -27.683626 -44.799728 -823.7025 0 1146300 -823.70252 -823.70252 -3.6977243 -2.9456687 -1.0661513 -7.0813527 -823.70252 0 1146400 -823.70252 -823.70252 0.84813681 -0.18610516 1.5298227 1.2006929 -823.70252 0 1146500 -823.70252 -823.70252 0.061796874 0.05641548 0.079539824 0.049435319 -823.70252 0 1146600 -823.70252 -823.70252 0.017895988 0.073581819 -0.10693883 0.087044975 -823.70252 0 1146700 -823.70252 -823.70252 0.052935302 0.079758903 -0.14090701 0.21995401 -823.70252 0 1146800 -823.70252 -823.70252 0.0045925437 0.002646094 0.10215584 -0.091024302 -823.70252 0 1146900 -823.70252 -823.70252 0.00023214561 -0.00019497789 0.00089712722 -5.7124821e-06 -823.70252 0 1146965 -823.70252 -823.70252 -2.5251627e-05 -0.00030108095 -2.9765759e-05 0.00025509183 -823.70252 0 Loop time of 1.32327 on 1 procs for 910 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 = -823.685043747 -823.702523719 -823.702523719 Force two-norm initial, final = 5.0182 4.70093e-07 Force max component initial, final = 4.83706 3.54899e-07 Final line search alpha, max atom move = 1 3.54899e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0042 | 1.0042 | 1.0042 | 0.0 | 75.89 Neigh | 0.15843 | 0.15843 | 0.15843 | 0.0 | 11.97 Comm | 0.049569 | 0.049569 | 0.049569 | 0.0 | 3.75 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.1101 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146965 -823.49627 -823.49627 946.57033 -280.28605 29.347119 3090.6499 -823.49627 0 1147000 -823.50565 -823.50565 251.60322 540.84157 50.41351 163.55459 -823.50565 0 1147100 -823.50635 -823.50635 6.6352187 -2.1530668 11.830385 10.228338 -823.50635 0 1147200 -823.50639 -823.50639 6.9418559 4.4117706 19.027682 -2.613885 -823.50639 0 1147300 -823.50639 -823.50639 -1.418659 -2.1171493 -1.0073383 -1.1314893 -823.50639 0 1147400 -823.50639 -823.50639 0.54854429 1.1623436 0.26189666 0.2213926 -823.50639 0 1147500 -823.50639 -823.50639 -0.06071065 -0.021679436 -0.088885881 -0.071566633 -823.50639 0 1147597 -823.50639 -823.50639 0.00013409682 0.00035914596 -0.00018299091 0.0002261354 -823.50639 0 Loop time of 0.955548 on 1 procs for 632 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 = -823.496273099 -823.506391749 -823.506391749 Force two-norm initial, final = 3.78155 5.83498e-07 Force max component initial, final = 3.643 4.23439e-07 Final line search alpha, max atom move = 1 4.23439e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69861 | 0.69861 | 0.69861 | 0.0 | 73.11 Neigh | 0.1427 | 0.1427 | 0.1427 | 0.0 | 14.93 Comm | 0.036792 | 0.036792 | 0.036792 | 0.0 | 3.85 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.06 Other | | 0.07675 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 158 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 : 1147597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147597 -823.36564 -823.36564 650.84605 -200.09341 10.728617 2141.9029 -823.36564 0 1147600 -823.36622 -823.36622 684.45397 238.47684 121.75244 1693.1326 -823.36622 0 1147700 -823.37049 -823.37049 -23.492967 -63.240922 -45.501593 38.263615 -823.37049 0 1147800 -823.37054 -823.37054 -0.65717481 -0.046255319 -1.922653 -0.0026161042 -823.37054 0 1147900 -823.37055 -823.37055 -3.0107307 -3.316518 -8.4025003 2.6868263 -823.37055 0 1148000 -823.37055 -823.37055 -0.16637574 -0.128793 -0.30691812 -0.063416084 -823.37055 0 1148100 -823.37055 -823.37055 0.042110061 0.10874732 0.07378842 -0.056205555 -823.37055 0 1148200 -823.37055 -823.37055 -0.00017790149 -0.00034579723 -3.1090355e-05 -0.0001568169 -823.37055 0 1148300 -823.37055 -823.37055 -6.1469569e-06 1.5408353e-07 -1.2041952e-05 -6.5530022e-06 -823.37055 0 1148400 -823.37055 -823.37055 3.7474692e-08 1.2829273e-08 3.3599746e-07 -2.3640266e-07 -823.37055 0 1148500 -823.37055 -823.37055 2.1463194e-08 1.0538266e-08 1.3949598e-10 5.3711821e-08 -823.37055 0 1148582 -823.37055 -823.37055 -3.4423825e-09 -2.3481918e-08 5.6491388e-09 7.5056316e-09 -823.37055 0 Loop time of 1.42002 on 1 procs for 985 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 = -823.365644987 -823.370546257 -823.370546257 Force two-norm initial, final = 2.62018 3.21905e-11 Force max component initial, final = 2.52529 2.76899e-11 Final line search alpha, max atom move = 1 2.76899e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 78.15 Neigh | 0.13884 | 0.13884 | 0.13884 | 0.0 | 9.78 Comm | 0.051379 | 0.051379 | 0.051379 | 0.0 | 3.62 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.06 Other | | 0.119 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148582 -823.29138 -823.29138 380.2029 -116.01855 36.54065 1220.0866 -823.29138 0 1148600 -823.29278 -823.29278 18.743443 51.081531 42.703965 -37.555166 -823.29278 0 1148700 -823.29298 -823.29298 4.0587874 -0.64564836 6.5427856 6.2792251 -823.29298 0 1148800 -823.293 -823.293 -1.5565736 0.30443599 -2.7762512 -2.1979057 -823.293 0 1148900 -823.293 -823.293 0.23777223 -2.5355143 1.3213149 1.9275161 -823.293 0 1149000 -823.293 -823.293 0.045877298 0.082559422 0.032236829 0.022835645 -823.293 0 1149100 -823.293 -823.293 5.9465332e-05 -0.0005036458 0.00010785911 0.00057418269 -823.293 0 1149200 -823.293 -823.293 3.5543493e-06 -2.365849e-05 1.4678397e-05 1.9643142e-05 -823.293 0 1149300 -823.293 -823.293 4.366386e-07 4.8268081e-07 6.3227371e-07 1.9496127e-07 -823.293 0 1149302 -823.293 -823.293 1.5922965e-07 -9.137666e-07 1.1266897e-06 2.6476585e-07 -823.293 0 Loop time of 1.07298 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.291384782 -823.29299634 -823.29299634 Force two-norm initial, final = 1.49297 2.02226e-09 Force max component initial, final = 1.43871 1.32869e-09 Final line search alpha, max atom move = 1 1.32869e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7958 | 0.7958 | 0.7958 | 0.0 | 74.17 Neigh | 0.12037 | 0.12037 | 0.12037 | 0.0 | 11.22 Comm | 0.06798 | 0.06798 | 0.06798 | 0.0 | 6.34 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.08805 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 Neighbor list builds = 132 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149302 -823.27265 -823.27265 120.19658 25.030851 1.1749303 334.38396 -823.27265 0 1149400 -823.27276 -823.27276 6.644701 -1.5517743 0.1932687 21.292609 -823.27276 0 1149500 -823.27276 -823.27276 -0.23447684 -0.097217554 -0.38120969 -0.22500326 -823.27276 0 1149600 -823.27276 -823.27276 -0.059741388 0.010337977 -0.22644496 0.036882815 -823.27276 0 1149700 -823.27276 -823.27276 0.059079439 0.13236786 -0.012630695 0.057501158 -823.27276 0 1149800 -823.27276 -823.27276 0.020335622 0.03850529 0.0050046681 0.017496909 -823.27276 0 1149900 -823.27276 -823.27276 4.7686266e-06 -0.00015334277 0.00011854618 4.9102473e-05 -823.27276 0 1150000 -823.27276 -823.27276 -7.842085e-05 -7.7586289e-05 -9.4366017e-05 -6.3310245e-05 -823.27276 0 1150100 -823.27276 -823.27276 8.2808697e-08 6.3301597e-08 -9.5433978e-08 2.8055847e-07 -823.27276 0 Loop time of 1.08441 on 1 procs for 798 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 = -823.272645487 -823.272763692 -823.272763692 Force two-norm initial, final = 0.407493 3.58176e-10 Force max component initial, final = 0.394339 3.30864e-10 Final line search alpha, max atom move = 1 3.30864e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8864 | 0.8864 | 0.8864 | 0.0 | 81.74 Neigh | 0.061356 | 0.061356 | 0.061356 | 0.0 | 5.66 Comm | 0.0387 | 0.0387 | 0.0387 | 0.0 | 3.57 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.06 Other | | 0.09716 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150100 -823.30887 -823.30887 -153.8648 60.253118 7.9461173 -529.79363 -823.30887 0 1150200 -823.3092 -823.3092 2.2235673 14.135584 -0.14381468 -7.3210675 -823.3092 0 1150300 -823.3092 -823.3092 1.2607615 1.204932 1.4324461 1.1449066 -823.3092 0 1150400 -823.3092 -823.3092 0.32692956 0.29535814 0.77190251 -0.086471961 -823.3092 0 1150500 -823.3092 -823.3092 0.021647994 0.016443153 0.0013461918 0.047154638 -823.3092 0 1150600 -823.3092 -823.3092 -0.001551409 -0.0028982853 -0.0024893022 0.00073336053 -823.3092 0 1150700 -823.3092 -823.3092 -0.0017259686 -0.0036513432 -0.0028541363 0.0013275738 -823.3092 0 1150800 -823.3092 -823.3092 -1.7186857e-05 -3.0159572e-05 -5.1888169e-05 3.0487171e-05 -823.3092 0 1150841 -823.3092 -823.3092 1.4869249e-06 1.664522e-06 1.4911915e-06 1.3050613e-06 -823.3092 0 Loop time of 1.04793 on 1 procs for 741 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 = -823.308867728 -823.309201692 -823.309201692 Force two-norm initial, final = 0.650926 1.01953e-08 Force max component initial, final = 0.624804 1.96294e-09 Final line search alpha, max atom move = 1 1.96294e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8237 | 0.8237 | 0.8237 | 0.0 | 78.60 Neigh | 0.095713 | 0.095713 | 0.095713 | 0.0 | 9.13 Comm | 0.03834 | 0.03834 | 0.03834 | 0.0 | 3.66 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.06 Other | | 0.08943 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1150841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150841 -823.40043 -823.40043 -433.57831 123.9118 -16.557295 -1408.0894 -823.40043 0 1150900 -823.40263 -823.40263 -61.141475 -0.22624166 -86.781903 -96.416281 -823.40263 0 1151000 -823.40269 -823.40269 6.2059146 12.143339 11.367324 -4.892919 -823.40269 0 1151100 -823.40269 -823.40269 -0.486183 -0.35049776 -0.49667436 -0.61137688 -823.40269 0 1151200 -823.40269 -823.40269 0.05227543 0.031010374 0.016195431 0.10962048 -823.40269 0 1151300 -823.40269 -823.40269 -0.00022636707 0.0029041295 -0.0061769178 0.0025936871 -823.40269 0 1151400 -823.40269 -823.40269 2.2705118e-05 -0.00027249662 -0.00015954763 0.0005001596 -823.40269 0 1151500 -823.40269 -823.40269 5.5682569e-07 1.1417481e-05 -1.488724e-05 5.1402369e-06 -823.40269 0 1151600 -823.40269 -823.40269 1.8396432e-08 -7.0119771e-08 -7.6461906e-08 2.0177097e-07 -823.40269 0 1151645 -823.40269 -823.40269 -1.5840361e-08 -1.9099217e-08 -1.1264993e-08 -1.7156872e-08 -823.40269 0 Loop time of 1.15089 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 = -823.400427885 -823.402694887 -823.402694887 Force two-norm initial, final = 1.72131 4.66266e-11 Force max component initial, final = 1.66054 2.25207e-11 Final line search alpha, max atom move = 1 2.25207e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8911 | 0.8911 | 0.8911 | 0.0 | 77.43 Neigh | 0.1194 | 0.1194 | 0.1194 | 0.0 | 10.37 Comm | 0.042425 | 0.042425 | 0.042425 | 0.0 | 3.69 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.06 Other | | 0.09707 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59329 ave 59329 max 59329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59329 Ave neighs/atom = 511.457 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151645 -823.54875 -823.54875 -710.5949 163.84787 -41.943948 -2253.6886 -823.54875 0 1151700 -823.55435 -823.55435 133.5689 185.60488 12.051591 203.05023 -823.55435 0 1151800 -823.55465 -823.55465 -3.7809153 -5.8307714 1.7144328 -7.2264073 -823.55465 0 1151900 -823.55465 -823.55465 -1.0981338 -5.3179892 -1.4147747 3.4383626 -823.55465 0 1152000 -823.55465 -823.55465 -0.31293107 -0.63279935 -0.51009196 0.20409808 -823.55465 0 1152100 -823.55465 -823.55465 -0.25665226 -0.39401017 -0.19628828 -0.17965832 -823.55465 0 1152200 -823.55465 -823.55465 -0.10629448 -0.16227103 -0.24619667 0.089584251 -823.55465 0 1152300 -823.55465 -823.55465 -0.034321415 -0.049316135 -0.033072571 -0.020575538 -823.55465 0 1152400 -823.55465 -823.55465 -0.15018592 -0.25631868 -0.042966114 -0.15127296 -823.55465 0 1152500 -823.55465 -823.55465 -0.0003921472 -0.00071270898 -0.00021301345 -0.00025071918 -823.55465 0 1152600 -823.55465 -823.55465 -9.2696533e-05 -0.00028606557 0.00018619006 -0.00017821409 -823.55465 0 1152681 -823.55465 -823.55465 9.726722e-05 0.00015211904 5.2364254e-05 8.7318367e-05 -823.55465 0 Loop time of 1.78934 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.548746374 -823.554652848 -823.554652848 Force two-norm initial, final = 2.75189 2.17051e-07 Force max component initial, final = 2.65744 1.79335e-07 Final line search alpha, max atom move = 1 1.79335e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4532 | 1.4532 | 1.4532 | 0.0 | 81.22 Neigh | 0.15519 | 0.15519 | 0.15519 | 0.0 | 8.67 Comm | 0.0546 | 0.0546 | 0.0546 | 0.0 | 3.05 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.05 Other | | 0.1252 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 172 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152681 -823.75635 -823.75635 -925.15524 273.51415 -12.942648 -3036.0372 -823.75635 0 1152700 -823.76579 -823.76579 -342.36736 -582.5642 125.67312 -570.21101 -823.76579 0 1152800 -823.76734 -823.76734 -0.24117865 22.465079 -1.3803716 -21.808243 -823.76734 0 1152900 -823.76746 -823.76746 0.73042328 0.6420287 0.87486823 0.67437293 -823.76746 0 1153000 -823.76747 -823.76747 -0.90483264 -4.6898622 1.132055 0.84330925 -823.76747 0 1153100 -823.76747 -823.76747 -0.33811719 -0.63119378 -0.6192845 0.23612673 -823.76747 0 1153200 -823.76747 -823.76747 -0.073169761 -0.057051692 -0.18105959 0.018602 -823.76747 0 1153300 -823.76747 -823.76747 0.032901608 0.042627043 0.012709026 0.043368754 -823.76747 0 1153400 -823.76747 -823.76747 -0.00076219131 0.016370717 0.011018422 -0.029675713 -823.76747 0 1153500 -823.76747 -823.76747 -2.9421959e-06 -2.3147297e-06 -3.9547275e-06 -2.5571305e-06 -823.76747 0 1153600 -823.76747 -823.76747 3.7352579e-09 1.1351043e-08 9.7253412e-09 -9.87061e-09 -823.76747 0 1153619 -823.76747 -823.76747 -1.0459276e-08 -1.7362199e-08 -8.9750668e-09 -5.0405615e-09 -823.76747 0 Loop time of 1.337 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 = -823.756346647 -823.767465417 -823.767465417 Force two-norm initial, final = 3.71464 2.87648e-11 Force max component initial, final = 3.57926 2.04631e-11 Final line search alpha, max atom move = 1 2.04631e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0418 | 1.0418 | 1.0418 | 0.0 | 77.92 Neigh | 0.13199 | 0.13199 | 0.13199 | 0.0 | 9.87 Comm | 0.048773 | 0.048773 | 0.048773 | 0.0 | 3.65 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.06 Other | | 0.1134 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 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 : 1153619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153619 -824.02604 -824.02604 -1220.152 268.71754 -45.839587 -3883.3341 -824.02604 0 1153700 -824.04408 -824.04408 25.58002 2.0566188 78.599344 -3.9159024 -824.04408 0 1153800 -824.04437 -824.04437 18.46221 -2.375584 37.061318 20.700895 -824.04437 0 1153900 -824.04438 -824.04438 3.0725916 9.0197399 2.5106004 -2.3125655 -824.04438 0 1154000 -824.04438 -824.04438 2.7755145 3.3264421 3.0782836 1.9218179 -824.04438 0 1154100 -824.04438 -824.04438 0.67424372 0.62194266 0.37486661 1.0259219 -824.04438 0 1154200 -824.04438 -824.04438 -0.041904828 -0.041767218 0.16630248 -0.25024974 -824.04438 0 1154300 -824.04438 -824.04438 -0.032757972 -0.17565567 -0.088058061 0.16543982 -824.04438 0 1154400 -824.04438 -824.04438 -0.0049281988 0.01774161 0.0014037496 -0.033929956 -824.04438 0 1154500 -824.04438 -824.04438 -0.00050613299 -0.00076600443 -0.00020410452 -0.00054829004 -824.04438 0 1154600 -824.04438 -824.04438 -2.2526414e-06 -1.892969e-06 -2.35217e-06 -2.5127853e-06 -824.04438 0 1154700 -824.04438 -824.04438 1.02988e-08 7.038619e-10 3.5589655e-08 -5.397117e-09 -824.04438 0 1154766 -824.04438 -824.04438 -4.5680841e-09 -2.2815433e-08 1.0413569e-09 8.0698236e-09 -824.04438 0 Loop time of 1.64325 on 1 procs for 1147 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 = -824.026040742 -824.044384371 -824.044384371 Force two-norm initial, final = 4.74205 3.92659e-11 Force max component initial, final = 4.57701 2.68813e-11 Final line search alpha, max atom move = 1 2.68813e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2943 | 1.2943 | 1.2943 | 0.0 | 78.77 Neigh | 0.14989 | 0.14989 | 0.14989 | 0.0 | 9.12 Comm | 0.059351 | 0.059351 | 0.059351 | 0.0 | 3.61 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.06 Other | | 0.1385 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 166 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 : 1154766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154766 -824.36122 -824.36122 -1488.009 287.66053 -63.142221 -4688.5454 -824.36122 0 1154800 -824.38646 -824.38646 -173.45133 -178.589 -486.19527 144.43027 -824.38646 0 1154900 -824.38838 -824.38838 -17.332816 -6.4097857 -49.629831 4.0411673 -824.38838 0 1155000 -824.38851 -824.38851 2.615113 -0.17783431 3.5544399 4.4687333 -824.38851 0 1155100 -824.38852 -824.38852 0.15187613 0.36792552 0.32012635 -0.23242349 -824.38852 0 1155200 -824.38852 -824.38852 0.07129703 0.24476789 -0.043562204 0.012685405 -824.38852 0 1155300 -824.38852 -824.38852 0.025175143 -0.010005413 0.020446796 0.065084045 -824.38852 0 1155400 -824.38852 -824.38852 0.0038353809 0.0024747341 0.0076231231 0.0014082856 -824.38852 0 1155500 -824.38852 -824.38852 0.00010982997 9.4090515e-05 0.00012272301 0.00011267639 -824.38852 0 1155600 -824.38852 -824.38852 -4.4099131e-08 -2.5045479e-08 -6.4841494e-08 -4.2410422e-08 -824.38852 0 1155615 -824.38852 -824.38852 1.398236e-08 3.0926079e-08 3.169665e-09 7.8513348e-09 -824.38852 0 Loop time of 1.26046 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 = -824.361218271 -824.388515436 -824.388515436 Force two-norm initial, final = 5.72332 5.37e-11 Force max component initial, final = 5.52425 3.64224e-11 Final line search alpha, max atom move = 1 3.64224e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94235 | 0.94235 | 0.94235 | 0.0 | 74.76 Neigh | 0.16679 | 0.16679 | 0.16679 | 0.0 | 13.23 Comm | 0.047458 | 0.047458 | 0.047458 | 0.0 | 3.77 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.06 Other | | 0.1029 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155615 -824.76522 -824.76522 -1738.6412 274.2744 -34.877987 -5455.3199 -824.76522 0 1155700 -824.80279 -824.80279 -10.278632 257.10261 -449.16485 161.22634 -824.80279 0 1155800 -824.80305 -824.80305 19.160554 -23.571236 61.349725 19.703174 -824.80305 0 1155900 -824.80308 -824.80308 -4.3953106 -4.0780194 -5.8793749 -3.2285376 -824.80308 0 1156000 -824.80309 -824.80309 -0.45872958 -0.42783233 -0.30460039 -0.643756 -824.80309 0 1156100 -824.80309 -824.80309 -0.1856706 0.42994723 -0.99532451 0.0083654695 -824.80309 0 1156200 -824.80309 -824.80309 -0.22119888 0.047099554 -0.53753629 -0.17315991 -824.80309 0 1156300 -824.80309 -824.80309 -0.52433205 0.36411595 -1.2131311 -0.72398099 -824.80309 0 1156400 -824.80309 -824.80309 0.0041090467 0.0151787 0.013736773 -0.016588333 -824.80309 0 1156500 -824.80309 -824.80309 -9.2887557e-05 -0.0013331256 -0.00027167314 0.0013261361 -824.80309 0 1156600 -824.80309 -824.80309 2.5821973e-05 0.0004329332 -4.6688417e-05 -0.00030877887 -824.80309 0 1156700 -824.80309 -824.80309 -6.2406756e-07 -3.5598556e-06 1.9632411e-06 -2.755882e-07 -824.80309 0 1156800 -824.80309 -824.80309 -3.0658331e-08 -4.4740087e-08 -2.4400307e-08 -2.2834598e-08 -824.80309 0 1156900 -824.80309 -824.80309 -2.845858e-09 -5.5936134e-09 1.6059983e-09 -4.5499589e-09 -824.80309 0 Loop time of 1.83383 on 1 procs for 1285 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.765215261 -824.803085787 -824.803085787 Force two-norm initial, final = 6.6572 1.88676e-11 Force max component initial, final = 6.42514 6.58462e-12 Final line search alpha, max atom move = 1 6.58462e-12 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4346 | 1.4346 | 1.4346 | 0.0 | 78.23 Neigh | 0.1741 | 0.1741 | 0.1741 | 0.0 | 9.49 Comm | 0.067141 | 0.067141 | 0.067141 | 0.0 | 3.66 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.06 Other | | 0.1567 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59405 ave 59405 max 59405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59405 Ave neighs/atom = 512.112 Neighbor list builds = 192 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156900 -825.24024 -825.24024 -1977.6039 242.05278 -0.016541811 -6174.8481 -825.24024 0 1157000 -825.2895 -825.2895 57.010556 8.6831885 103.57933 58.769148 -825.2895 0 1157100 -825.28996 -825.28996 1.0490493 53.239927 39.606544 -89.699323 -825.28996 0 1157200 -825.29002 -825.29002 0.14273512 -1.8047714 1.3838132 0.84916359 -825.29002 0 1157300 -825.29003 -825.29003 -0.084757644 -0.034821826 -0.082699117 -0.13675199 -825.29003 0 1157400 -825.29003 -825.29003 -0.038933137 -0.020404399 -0.10573391 0.0093388934 -825.29003 0 1157500 -825.29003 -825.29003 0.017125421 0.011502988 0.022144365 0.017728909 -825.29003 0 1157600 -825.29003 -825.29003 7.7411315e-05 -5.5454084e-06 -0.00026852977 0.00050630912 -825.29003 0 1157700 -825.29003 -825.29003 -1.7804458e-07 -1.0376581e-06 2.5610207e-07 2.4742231e-07 -825.29003 0 1157729 -825.29003 -825.29003 -1.3068419e-07 -1.4288449e-07 -6.0293403e-08 -1.8887468e-07 -825.29003 0 Loop time of 1.26886 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 = -825.240242229 -825.290027127 -825.290027127 Force two-norm initial, final = 7.53445 2.95432e-10 Force max component initial, final = 7.26923 2.22353e-10 Final line search alpha, max atom move = 1 2.22353e-10 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92826 | 0.92826 | 0.92826 | 0.0 | 73.16 Neigh | 0.18911 | 0.18911 | 0.18911 | 0.0 | 14.90 Comm | 0.048573 | 0.048573 | 0.048573 | 0.0 | 3.83 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.102 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59354 ave 59354 max 59354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59354 Ave neighs/atom = 511.672 Neighbor list builds = 208 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157729 -825.78641 -825.78641 -2246.0757 99.306534 1.1200257 -6838.6537 -825.78641 0 1157800 -825.84754 -825.84754 -89.010064 -201.4999 -84.963188 19.432891 -825.84754 0 1157900 -825.84873 -825.84873 -27.510699 -9.0547366 -31.264053 -42.213309 -825.84873 0 1158000 -825.8488 -825.8488 -5.4480149 -10.999996 -6.3276431 0.98359468 -825.8488 0 1158100 -825.84881 -825.84881 -2.1391833 1.0755249 -6.6766204 -0.81645429 -825.84881 0 1158200 -825.84881 -825.84881 0.24408291 0.18449555 -0.09487036 0.64262353 -825.84881 0 1158300 -825.84881 -825.84881 0.34942096 0.21777516 0.03697971 0.79350801 -825.84881 0 1158400 -825.84881 -825.84881 -0.42640671 -0.86701646 -0.71639982 0.30419616 -825.84881 0 1158500 -825.84881 -825.84881 -0.17815915 -0.17330152 -0.17966669 -0.18150923 -825.84881 0 1158600 -825.84881 -825.84881 -0.0079283494 -0.017829045 -0.0010441036 -0.0049118999 -825.84881 0 1158625 -825.84881 -825.84881 0.00012656077 -0.00017481093 0.00011658647 0.00043790678 -825.84881 0 Loop time of 1.37685 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.786406783 -825.848809667 -825.848809667 Force two-norm initial, final = 8.34141 1.63111e-06 Force max component initial, final = 8.04648 5.15262e-07 Final line search alpha, max atom move = 1 5.15262e-07 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0061 | 1.0061 | 1.0061 | 0.0 | 73.07 Neigh | 0.20865 | 0.20865 | 0.20865 | 0.0 | 15.15 Comm | 0.052163 | 0.052163 | 0.052163 | 0.0 | 3.79 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.109 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59530 ave 59530 max 59530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59530 Ave neighs/atom = 513.19 Neighbor list builds = 226 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158625 -826.39659 -826.39659 -2416.6254 -46.214565 95.382254 -7299.044 -826.39659 0 1158700 -826.46798 -826.46798 -37.198323 -150.99376 77.338754 -37.93996 -826.46798 0 1158800 -826.4699 -826.4699 -70.422686 -94.98683 -81.758982 -34.522247 -826.4699 0 1158900 -826.46991 -826.46991 1.7538636 2.2953702 0.55749495 2.4087258 -826.46991 0 1159000 -826.46992 -826.46992 0.15594456 0.22383628 0.52625902 -0.28226162 -826.46992 0 1159100 -826.46992 -826.46992 0.050757037 -0.05211631 0.10804862 0.096338799 -826.46992 0 1159200 -826.46992 -826.46992 0.12874018 0.46648468 0.10482534 -0.18508947 -826.46992 0 1159300 -826.46992 -826.46992 0.027883576 0.071527344 -0.2195909 0.23171429 -826.46992 0 1159400 -826.46992 -826.46992 0.0060093396 0.004722896 -0.0037157079 0.017020831 -826.46992 0 1159500 -826.46992 -826.46992 0.0091422525 0.017001853 -0.024757835 0.035182739 -826.46992 0 1159577 -826.46992 -826.46992 0.00054366364 0.0023223327 0.0039702237 -0.0046615655 -826.46992 0 Loop time of 1.40595 on 1 procs for 952 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 = -826.396594016 -826.469917714 -826.469917714 Force two-norm initial, final = 8.90973 1.59415e-05 Force max component initial, final = 8.58323 5.48198e-06 Final line search alpha, max atom move = 1 5.48198e-06 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0692 | 1.0692 | 1.0692 | 0.0 | 76.05 Neigh | 0.16851 | 0.16851 | 0.16851 | 0.0 | 11.99 Comm | 0.051776 | 0.051776 | 0.051776 | 0.0 | 3.68 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.06 Other | | 0.1154 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159577 -827.05305 -827.05305 -2578.4121 -299.32821 156.06145 -7591.9695 -827.05305 0 1159600 -827.12406 -827.12406 218.42557 495.30457 -211.61609 371.58823 -827.12406 0 1159700 -827.1319 -827.1319 -296.65818 -527.91843 -161.83906 -200.21706 -827.1319 0 1159800 -827.13307 -827.13307 10.937117 22.493518 13.990751 -3.6729168 -827.13307 0 1159900 -827.13309 -827.13309 4.0711066 32.08577 9.5636546 -29.436105 -827.13309 0 1160000 -827.13309 -827.13309 -2.1252737 -3.5006776 -0.31792953 -2.5572139 -827.13309 0 1160100 -827.13309 -827.13309 -0.018425411 -0.031332202 -0.0012340914 -0.02270994 -827.13309 0 1160200 -827.13309 -827.13309 -0.0024343196 0.0017091746 3.0685369e-05 -0.0090428187 -827.13309 0 1160300 -827.13309 -827.13309 -0.00020947586 -0.00027858219 -0.00028620276 -6.364263e-05 -827.13309 0 1160400 -827.13309 -827.13309 1.2956907e-08 4.2584537e-08 3.1402626e-08 -3.5116441e-08 -827.13309 0 1160500 -827.13309 -827.13309 2.4004787e-08 2.8666709e-08 2.9211544e-08 1.4136107e-08 -827.13309 0 1160519 -827.13309 -827.13309 8.0277628e-10 3.8245127e-09 1.396238e-10 -1.5558077e-09 -827.13309 0 Loop time of 1.42472 on 1 procs for 942 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 = -827.053046191 -827.133088436 -827.133088436 Force two-norm initial, final = 9.2753 1.20244e-11 Force max component initial, final = 8.92226 4.49136e-12 Final line search alpha, max atom move = 1 4.49136e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0564 | 1.0564 | 1.0564 | 0.0 | 74.15 Neigh | 0.19975 | 0.19975 | 0.19975 | 0.0 | 14.02 Comm | 0.053386 | 0.053386 | 0.053386 | 0.0 | 3.75 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.1141 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 220 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160519 -827.7203 -827.7203 -2540.4486 -591.42275 337.83999 -7367.7631 -827.7203 0 1160600 -827.79651 -827.79651 -347.76627 -1010.8212 259.38435 -291.86198 -827.79651 0 1160700 -827.79752 -827.79752 7.8269866 41.560549 -7.7745775 -10.305011 -827.79752 0 1160800 -827.79754 -827.79754 6.0655035 -8.841672 -6.8622101 33.900393 -827.79754 0 1160900 -827.79754 -827.79754 0.21672815 0.27934164 0.23072398 0.14011883 -827.79754 0 1161000 -827.79754 -827.79754 -0.046611619 0.06506878 -0.18619085 -0.018712786 -827.79754 0 1161100 -827.79754 -827.79754 0.00045210076 0.0017520555 -0.0057301311 0.0053343778 -827.79754 0 1161144 -827.79754 -827.79754 -0.002663409 0.00090853639 -0.0050284413 -0.0038703221 -827.79754 0 Loop time of 1.01119 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 = -827.720301931 -827.797539034 -827.797539034 Force two-norm initial, final = 9.03783 7.90794e-06 Force max component initial, final = 8.65344 5.90255e-06 Final line search alpha, max atom move = 1 5.90255e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70189 | 0.70189 | 0.70189 | 0.0 | 69.41 Neigh | 0.19323 | 0.19323 | 0.19323 | 0.0 | 19.11 Comm | 0.039419 | 0.039419 | 0.039419 | 0.0 | 3.90 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.05 Other | | 0.07601 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 212 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161144 -828.33806 -828.33806 -2352.3735 -975.85876 568.15017 -6649.4119 -828.33806 0 1161200 -828.39804 -828.39804 -36.209832 79.560362 -119.08394 -69.105921 -828.39804 0 1161300 -828.40034 -828.40034 13.446123 3.136702 32.450172 4.7514942 -828.40034 0 1161400 -828.40043 -828.40043 -5.3977112 -6.7520427 -13.267948 3.8268575 -828.40043 0 1161500 -828.40044 -828.40044 0.25943117 0.30812448 0.19921548 0.27095354 -828.40044 0 1161600 -828.40044 -828.40044 0.20473888 0.74641824 -0.28791265 0.15571106 -828.40044 0 1161700 -828.40044 -828.40044 0.011810008 0.15083501 -0.094505601 -0.020899386 -828.40044 0 1161800 -828.40044 -828.40044 -0.097658579 -0.19612382 -0.05292384 -0.043928075 -828.40044 0 1161900 -828.40044 -828.40044 0.00066262726 0.0078919523 -0.017414351 0.01151028 -828.40044 0 1162000 -828.40044 -828.40044 -0.0042984954 0.0084912835 -0.003988546 -0.017398224 -828.40044 0 1162100 -828.40044 -828.40044 0.0088130834 -0.0095262403 0.0075954805 0.02837001 -828.40044 0 1162200 -828.40044 -828.40044 5.1643523e-05 -0.00026715761 0.00026298925 0.00015909893 -828.40044 0 1162300 -828.40044 -828.40044 -9.0663608e-05 -7.0102573e-05 -9.8141931e-05 -0.00010374632 -828.40044 0 1162400 -828.40044 -828.40044 7.0067946e-08 6.8603796e-08 5.5776375e-08 8.5823667e-08 -828.40044 0 1162500 -828.40044 -828.40044 -2.9705683e-09 -2.1070804e-09 -4.5498047e-09 -2.2548198e-09 -828.40044 0 1162509 -828.40044 -828.40044 -6.2431411e-09 -3.9212352e-09 -1.0344314e-08 -4.4638745e-09 -828.40044 0 Loop time of 1.96456 on 1 procs for 1365 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 = -828.338058869 -828.400439372 -828.400439372 Force two-norm initial, final = 8.23125 1.64022e-11 Force max component initial, final = 7.80522 1.21356e-11 Final line search alpha, max atom move = 1 1.21356e-11 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5387 | 1.5387 | 1.5387 | 0.0 | 78.32 Neigh | 0.18933 | 0.18933 | 0.18933 | 0.0 | 9.64 Comm | 0.070466 | 0.070466 | 0.070466 | 0.0 | 3.59 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.06 Other | | 0.1646 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 206 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162509 -828.82642 -828.82642 -1808.4917 -1320.0314 922.96178 -5028.4056 -828.82642 0 1162600 -828.8624 -828.8624 13.632178 29.094657 17.817504 -6.0156261 -828.8624 0 1162700 -828.86274 -828.86274 -18.113265 -19.049168 -12.827713 -22.462916 -828.86274 0 1162800 -828.86275 -828.86275 2.6254536 4.2585617 1.4411339 2.1766651 -828.86275 0 1162900 -828.86275 -828.86275 -6.0386662 -11.674925 -1.6899423 -4.7511318 -828.86275 0 1163000 -828.86275 -828.86275 0.62999717 0.89729513 0.11297154 0.87972486 -828.86275 0 1163100 -828.86275 -828.86275 0.010556299 -0.25842879 0.36185319 -0.071755505 -828.86275 0 1163200 -828.86275 -828.86275 0.13192454 0.18775228 0.21933561 -0.011314271 -828.86275 0 1163300 -828.86275 -828.86275 -0.041166107 0.054287842 -0.0061636676 -0.17162249 -828.86275 0 1163400 -828.86275 -828.86275 -0.013125424 -0.00062417736 0.0006393671 -0.039391463 -828.86275 0 1163500 -828.86275 -828.86275 -0.012858911 -0.0021289369 -0.0006260024 -0.035821794 -828.86275 0 1163600 -828.86275 -828.86275 0.00016920104 -0.00099666176 -0.015305243 0.016809507 -828.86275 0 1163700 -828.86275 -828.86275 -2.8359758e-07 -1.3132295e-06 8.1465544e-07 -3.5221864e-07 -828.86275 0 1163747 -828.86275 -828.86275 -3.9365169e-08 -1.2306485e-08 -3.2045471e-08 -7.374355e-08 -828.86275 0 Loop time of 1.76789 on 1 procs for 1238 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 = -828.826415781 -828.862746711 -828.862746711 Force two-norm initial, final = 6.43699 1.10266e-10 Force max component initial, final = 5.89947 8.65267e-11 Final line search alpha, max atom move = 1 8.65267e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3958 | 1.3958 | 1.3958 | 0.0 | 78.95 Neigh | 0.15772 | 0.15772 | 0.15772 | 0.0 | 8.92 Comm | 0.063328 | 0.063328 | 0.063328 | 0.0 | 3.58 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1498 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 173 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 : 1163747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163747 -829.10791 -829.10791 -1090.3852 -1691.4424 1300.3006 -2880.0139 -829.10791 0 1163800 -829.11875 -829.11875 274.54407 244.0418 487.91953 91.670878 -829.11875 0 1163900 -829.11937 -829.11937 -23.206838 -25.911797 -1.3170068 -42.391711 -829.11937 0 1164000 -829.11938 -829.11938 -1.1212946 -6.1946356 -3.1668934 5.9976452 -829.11938 0 1164100 -829.11938 -829.11938 0.2008903 -1.9339751 7.1205431 -4.5838971 -829.11938 0 1164200 -829.11938 -829.11938 -0.47204369 -1.6573166 -0.63026075 0.87144627 -829.11938 0 1164300 -829.11938 -829.11938 0.18667441 -0.035765605 0.26259649 0.33319234 -829.11938 0 1164400 -829.11938 -829.11938 0.011512277 0.0056473181 -0.014668604 0.043558116 -829.11938 0 1164500 -829.11938 -829.11938 -0.0079660185 0.010164628 -0.019970887 -0.014091797 -829.11938 0 1164600 -829.11938 -829.11938 -4.0467525e-08 1.0009137e-05 2.850232e-05 -3.863286e-05 -829.11938 0 1164700 -829.11938 -829.11938 1.895565e-08 -1.2802724e-07 -8.7231528e-10 1.8576651e-07 -829.11938 0 1164723 -829.11938 -829.11938 -3.0791946e-08 3.1541358e-08 -1.1342852e-08 -1.1257434e-07 -829.11938 0 Loop time of 1.39077 on 1 procs for 976 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 = -829.107910975 -829.119382425 -829.119382425 Force two-norm initial, final = 4.31913 1.58973e-10 Force max component initial, final = 3.37765 1.32033e-10 Final line search alpha, max atom move = 1 1.32033e-10 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0978 | 1.0978 | 1.0978 | 0.0 | 78.94 Neigh | 0.12241 | 0.12241 | 0.12241 | 0.0 | 8.80 Comm | 0.050265 | 0.050265 | 0.050265 | 0.0 | 3.61 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.06 Other | | 0.1192 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 134 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164723 -829.15171 -829.15171 -174.45787 -1760.9176 1616.8695 -379.32552 -829.15171 0 1164800 -829.15232 -829.15232 -1.9388893 -0.93180252 1.4235989 -6.3084644 -829.15232 0 1164900 -829.15233 -829.15233 1.5555552 3.1700024 -0.11898954 1.6156528 -829.15233 0 1165000 -829.15233 -829.15233 0.62372652 1.0580802 -0.080005205 0.89310459 -829.15233 0 1165100 -829.15233 -829.15233 0.040501364 0.088539899 -0.10019157 0.13315576 -829.15233 0 1165200 -829.15233 -829.15233 0.021587926 0.13958013 -0.03161972 -0.043196628 -829.15233 0 1165300 -829.15233 -829.15233 -0.0072377858 0.032446023 -0.05697182 0.0028124391 -829.15233 0 1165400 -829.15233 -829.15233 -0.0048770402 -0.0097753226 -0.0029614233 -0.0018943746 -829.15233 0 1165500 -829.15233 -829.15233 -1.0660445e-05 -1.409883e-05 -5.3786537e-06 -1.2503852e-05 -829.15233 0 1165600 -829.15233 -829.15233 -4.0630643e-08 2.1902114e-07 -1.8226222e-07 -1.5865085e-07 -829.15233 0 1165652 -829.15233 -829.15233 5.6711261e-08 -9.1566352e-09 3.5590433e-08 1.4369998e-07 -829.15233 0 Loop time of 1.24535 on 1 procs for 929 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 = -829.151706587 -829.152327868 -829.152327868 Force two-norm initial, final = 2.84081 1.80439e-10 Force max component initial, final = 2.06476 1.68495e-10 Final line search alpha, max atom move = 1 1.68495e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0459 | 1.0459 | 1.0459 | 0.0 | 83.98 Neigh | 0.041975 | 0.041975 | 0.041975 | 0.0 | 3.37 Comm | 0.043225 | 0.043225 | 0.043225 | 0.0 | 3.47 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.07 Other | | 0.1133 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1165652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165652 -828.99703 -828.99703 687.13194 -1671.5725 1882.4314 1850.5369 -828.99703 0 1165700 -829.00157 -829.00157 29.66705 12.62898 31.810529 44.56164 -829.00157 0 1165800 -829.00172 -829.00172 -4.2538403 -5.5124364 -4.3572414 -2.891843 -829.00172 0 1165900 -829.00173 -829.00173 -1.9405677 1.6430652 -0.86789999 -6.5968683 -829.00173 0 1166000 -829.00173 -829.00173 0.11830128 -0.78876865 0.85334439 0.2903281 -829.00173 0 1166100 -829.00173 -829.00173 -0.0052873171 -0.043666135 0.013518617 0.014285567 -829.00173 0 1166200 -829.00173 -829.00173 -0.00010063174 -5.9215061e-05 -0.00015039972 -9.2280453e-05 -829.00173 0 1166300 -829.00173 -829.00173 -1.2738439e-07 1.9559516e-07 -2.2834209e-07 -3.4940625e-07 -829.00173 0 1166400 -829.00173 -829.00173 5.6052493e-08 4.140589e-08 5.0591665e-08 7.6159925e-08 -829.00173 0 1166496 -829.00173 -829.00173 -2.8021061e-09 -1.4444113e-08 1.3937045e-09 4.6440906e-09 -829.00173 0 Loop time of 1.20246 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 = -828.997026388 -829.001727322 -829.001727322 Force two-norm initial, final = 3.71878 2.17494e-11 Force max component initial, final = 2.20718 1.69422e-11 Final line search alpha, max atom move = 1 1.69422e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94463 | 0.94463 | 0.94463 | 0.0 | 78.56 Neigh | 0.11031 | 0.11031 | 0.11031 | 0.0 | 9.17 Comm | 0.043823 | 0.043823 | 0.043823 | 0.0 | 3.64 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.06 Other | | 0.1028 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 122 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 : 1166496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166496 -828.72626 -828.72626 1176.9202 -1490.7596 1823.1614 3198.3587 -828.72626 0 1166500 -828.72899 -828.72899 -2335.6444 -4138.3537 -2844.6498 -23.929598 -828.72899 0 1166600 -828.73908 -828.73908 -31.735317 31.205736 -88.029796 -38.38189 -828.73908 0 1166700 -828.73914 -828.73914 -6.983852 -13.348364 9.0996518 -16.702844 -828.73914 0 1166800 -828.73914 -828.73914 3.7874657 4.8478087 4.1423145 2.3722739 -828.73914 0 1166900 -828.73914 -828.73914 -0.27568758 0.26762193 -0.68621749 -0.40846718 -828.73914 0 1167000 -828.73914 -828.73914 -0.25226696 -0.08163038 -0.34221038 -0.33296011 -828.73914 0 1167048 -828.73914 -828.73914 -0.025558118 -0.039795013 -0.0054286483 -0.031450692 -828.73914 0 Loop time of 0.855706 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.726260606 -828.739139836 -828.739139836 Force two-norm initial, final = 4.79077 0.000124232 Force max component initial, final = 3.75057 4.66857e-05 Final line search alpha, max atom move = 1 4.66857e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62095 | 0.62095 | 0.62095 | 0.0 | 72.57 Neigh | 0.13408 | 0.13408 | 0.13408 | 0.0 | 15.67 Comm | 0.03271 | 0.03271 | 0.03271 | 0.0 | 3.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.05 Other | | 0.06741 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 147 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 : 1167048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167048 -828.41653 -828.41653 1412.2169 -1251.5927 1667.5381 3820.7051 -828.41653 0 1167100 -828.43308 -828.43308 -8.1209443 -39.026887 -40.826626 55.490681 -828.43308 0 1167200 -828.43388 -828.43388 -5.2167543 -8.8933475 -2.4117244 -4.3451909 -828.43388 0 1167300 -828.43389 -828.43389 3.9174925 1.3805759 7.9215389 2.4503627 -828.43389 0 1167400 -828.43389 -828.43389 -0.85389144 -0.90783415 -2.5234239 0.86958372 -828.43389 0 1167500 -828.43389 -828.43389 -0.040619067 -0.68728977 0.55804205 0.0073905169 -828.43389 0 1167600 -828.43389 -828.43389 -0.039871758 -0.096776405 -0.068778947 0.045940078 -828.43389 0 1167700 -828.43389 -828.43389 -0.062473251 -0.0067778863 0.040967106 -0.22160897 -828.43389 0 1167800 -828.43389 -828.43389 -0.096329738 -0.073259828 -0.13933864 -0.076390746 -828.43389 0 1167900 -828.43389 -828.43389 -0.00017039561 0.013048244 -0.00062764638 -0.012931784 -828.43389 0 1168000 -828.43389 -828.43389 6.1765631e-05 0.00024467657 -5.0475424e-05 -8.9042546e-06 -828.43389 0 1168100 -828.43389 -828.43389 1.9597436e-06 -4.8951481e-06 1.4350337e-06 9.3393451e-06 -828.43389 0 1168113 -828.43389 -828.43389 2.7356229e-06 2.6392371e-05 -1.3589112e-05 -4.5963905e-06 -828.43389 0 Loop time of 1.54689 on 1 procs for 1065 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 = -828.41652611 -828.433887694 -828.433887694 Force two-norm initial, final = 5.27177 3.53501e-08 Force max component initial, final = 4.48129 3.09685e-08 Final line search alpha, max atom move = 1 3.09685e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1902 | 1.1902 | 1.1902 | 0.0 | 76.94 Neigh | 0.17012 | 0.17012 | 0.17012 | 0.0 | 11.00 Comm | 0.056745 | 0.056745 | 0.056745 | 0.0 | 3.67 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00097466 | 0.00097466 | 0.00097466 | 0.0 | 0.06 Other | | 0.1287 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168113 -828.12023 -828.12023 1365.7238 -1047.0599 1414.3297 3729.9016 -828.12023 0 1168200 -828.13643 -828.13643 30.729194 -3.4390463 58.976246 36.650381 -828.13643 0 1168300 -828.13663 -828.13663 -5.2489072 -8.3724403 0.22500165 -7.599283 -828.13663 0 1168400 -828.13664 -828.13664 0.36599395 2.2732155 -2.20357 1.0283364 -828.13664 0 1168500 -828.13664 -828.13664 -0.72484735 -0.31376755 -1.0790051 -0.78176937 -828.13664 0 1168600 -828.13664 -828.13664 -0.0052437071 -0.0093740057 -0.0052779702 -0.0010791453 -828.13664 0 1168700 -828.13664 -828.13664 -0.00031359917 -0.00040469028 -1.6787652e-05 -0.00051931958 -828.13664 0 1168800 -828.13664 -828.13664 -0.00038949709 -0.00043527065 -0.00043108863 -0.00030213198 -828.13664 0 1168900 -828.13664 -828.13664 8.4670998e-08 1.2424754e-07 3.7606244e-08 9.2159212e-08 -828.13664 0 1168997 -828.13664 -828.13664 -2.4729371e-09 -2.6867344e-08 2.4288608e-08 -4.8400743e-09 -828.13664 0 Loop time of 1.33047 on 1 procs for 884 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 = -828.120227449 -828.13663857 -828.13663857 Force two-norm initial, final = 5.00521 4.49337e-11 Force max component initial, final = 4.37589 3.15322e-11 Final line search alpha, max atom move = 1 3.15322e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99059 | 0.99059 | 0.99059 | 0.0 | 74.45 Neigh | 0.18147 | 0.18147 | 0.18147 | 0.0 | 13.64 Comm | 0.050287 | 0.050287 | 0.050287 | 0.0 | 3.78 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1072 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 200 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168997 -827.86651 -827.86651 1196.1536 -791.87154 1152.41 3227.9222 -827.86651 0 1169000 -827.86792 -827.86792 1091.3513 595.32203 284.04399 2394.6878 -827.86792 0 1169100 -827.87879 -827.87879 26.089472 5.3376583 58.063575 14.867181 -827.87879 0 1169200 -827.87887 -827.87887 -1.5059702 -8.5692336 4.0682278 -0.016904835 -827.87887 0 1169300 -827.87887 -827.87887 -8.23676 -6.3446102 -8.4559307 -9.9097392 -827.87887 0 1169400 -827.87887 -827.87887 -0.21460752 -0.38988917 -0.19932079 -0.054612607 -827.87887 0 1169500 -827.87887 -827.87887 0.021855669 0.089811782 -0.10014805 0.075903269 -827.87887 0 1169600 -827.87887 -827.87887 -0.00088193405 -0.015005874 -0.0040064888 0.016366561 -827.87887 0 1169700 -827.87887 -827.87887 -1.9211492e-06 -4.3826303e-06 -8.946996e-06 7.5661786e-06 -827.87887 0 1169800 -827.87887 -827.87887 -9.1776796e-08 -1.0834201e-07 -3.5303717e-07 1.8604879e-07 -827.87887 0 1169822 -827.87887 -827.87887 -2.1755655e-09 -4.9055893e-08 4.6597013e-08 -4.0678167e-09 -827.87887 0 Loop time of 1.20267 on 1 procs for 825 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 = -827.866509384 -827.878868605 -827.878868605 Force two-norm initial, final = 4.27401 8.75401e-11 Force max component initial, final = 3.78791 5.75838e-11 Final line search alpha, max atom move = 1 5.75838e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92227 | 0.92227 | 0.92227 | 0.0 | 76.69 Neigh | 0.13532 | 0.13532 | 0.13532 | 0.0 | 11.25 Comm | 0.044291 | 0.044291 | 0.044291 | 0.0 | 3.68 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.05 Other | | 0.09993 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 149 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169822 -827.67125 -827.67125 916.85053 -563.6462 824.66449 2489.5333 -827.67125 0 1169900 -827.67857 -827.67857 239.47108 152.40169 362.70918 203.30238 -827.67857 0 1170000 -827.67869 -827.67869 2.3158551 1.0841866 1.1125982 4.7507805 -827.67869 0 1170100 -827.67869 -827.67869 -2.4082344 3.9740364 -6.0819393 -5.1168004 -827.67869 0 1170200 -827.67869 -827.67869 -0.14138428 -0.24017039 -0.13063466 -0.053347796 -827.67869 0 1170300 -827.67869 -827.67869 -0.023174266 -0.024333988 -0.045307883 0.00011907271 -827.67869 0 1170400 -827.67869 -827.67869 -0.00064031481 -0.057897861 -0.0048898095 0.060866726 -827.67869 0 1170500 -827.67869 -827.67869 0.010624757 0.014718115 0.010041559 0.0071145955 -827.67869 0 1170600 -827.67869 -827.67869 -0.00015004072 -0.00023626661 -5.5648716e-05 -0.00015820682 -827.67869 0 1170700 -827.67869 -827.67869 -4.2505586e-10 -3.6590569e-08 1.0418913e-08 2.4896488e-08 -827.67869 0 1170751 -827.67869 -827.67869 -3.9109688e-07 1.4829738e-08 -5.1365146e-07 -6.7446892e-07 -827.67869 0 Loop time of 1.30288 on 1 procs for 929 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 = -827.67125344 -827.678693526 -827.678693526 Force two-norm initial, final = 3.26236 1.00144e-09 Force max component initial, final = 2.92207 7.91635e-10 Final line search alpha, max atom move = 1 7.91635e-10 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0365 | 1.0365 | 1.0365 | 0.0 | 79.56 Neigh | 0.10699 | 0.10699 | 0.10699 | 0.0 | 8.21 Comm | 0.046564 | 0.046564 | 0.046564 | 0.0 | 3.57 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.1118 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170751 -827.54225 -827.54225 588.47229 -403.98714 524.80649 1644.5975 -827.54225 0 1170800 -827.5454 -827.5454 -142.29819 -40.645541 -130.70753 -255.5415 -827.5454 0 1170900 -827.54557 -827.54557 2.564842 5.2501295 0.26117357 2.1832231 -827.54557 0 1171000 -827.54557 -827.54557 2.6544773 13.463055 -4.0673818 -1.4322413 -827.54557 0 1171100 -827.54557 -827.54557 0.0050713042 0.016792888 -0.099979196 0.09840022 -827.54557 0 1171200 -827.54557 -827.54557 -0.13601662 -0.10016059 -0.19625076 -0.11163851 -827.54557 0 1171300 -827.54557 -827.54557 0.0097837629 -0.053648818 0.22004654 -0.13704643 -827.54557 0 1171400 -827.54557 -827.54557 0.17682771 0.49730623 0.0098850609 0.023291849 -827.54557 0 1171500 -827.54557 -827.54557 -0.040207295 -0.046102339 -0.085780667 0.01126112 -827.54557 0 1171600 -827.54557 -827.54557 -0.0011650223 0.0033154778 0.002820347 -0.0096308915 -827.54557 0 1171700 -827.54557 -827.54557 -0.0063203077 -0.0063664758 -0.0076793417 -0.0049151057 -827.54557 0 1171794 -827.54557 -827.54557 -0.0010564669 -0.010599596 0.0066918662 0.00073832914 -827.54557 0 Loop time of 1.44785 on 1 procs for 1043 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 = -827.542254761 -827.545573603 -827.545573603 Force two-norm initial, final = 2.15623 1.51396e-05 Force max component initial, final = 1.93067 1.24453e-05 Final line search alpha, max atom move = 1 1.24453e-05 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.164 | 1.164 | 1.164 | 0.0 | 80.40 Neigh | 0.1033 | 0.1033 | 0.1033 | 0.0 | 7.13 Comm | 0.052094 | 0.052094 | 0.052094 | 0.0 | 3.60 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.1273 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171794 -827.48365 -827.48365 276.12448 -185.30219 254.63601 759.03961 -827.48365 0 1171800 -827.48413 -827.48413 -16.395175 -135.69579 153.86993 -67.359665 -827.48413 0 1171900 -827.48437 -827.48437 10.169127 7.6494975 11.194025 11.663859 -827.48437 0 1172000 -827.48437 -827.48437 2.6303383 1.5295644 3.2785564 3.0828941 -827.48437 0 1172100 -827.48437 -827.48437 0.57438652 0.74145224 0.62171113 0.35999619 -827.48437 0 1172200 -827.48437 -827.48437 0.26510705 0.37504071 0.40564205 0.014638381 -827.48437 0 1172300 -827.48437 -827.48437 0.092485636 0.041115258 0.060224435 0.17611722 -827.48437 0 1172400 -827.48437 -827.48437 -0.0037998689 -0.0089164769 -0.007700204 0.0052170742 -827.48437 0 1172422 -827.48437 -827.48437 0.036151983 0.032783926 0.031901639 0.043770382 -827.48437 0 Loop time of 0.904447 on 1 procs for 628 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 = -827.483652181 -827.484371822 -827.484371822 Force two-norm initial, final = 0.999276 7.55493e-05 Force max component initial, final = 0.891181 5.13901e-05 Final line search alpha, max atom move = 1 5.13901e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70005 | 0.70005 | 0.70005 | 0.0 | 77.40 Neigh | 0.093917 | 0.093917 | 0.093917 | 0.0 | 10.38 Comm | 0.033333 | 0.033333 | 0.033333 | 0.0 | 3.69 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.06 Other | | 0.07648 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172422 -827.49625 -827.49625 -48.356937 29.412002 -40.64025 -133.84256 -827.49625 0 1172500 -827.49627 -827.49627 -0.34367035 1.6039227 -3.4829122 0.84797845 -827.49627 0 1172600 -827.49627 -827.49627 0.19710014 0.29557915 0.11025515 0.18546613 -827.49627 0 1172700 -827.49627 -827.49627 0.20636377 0.15346654 0.28718677 0.178438 -827.49627 0 1172800 -827.49627 -827.49627 0.00092266748 -0.01018357 0.0080274252 0.0049241469 -827.49627 0 1172830 -827.49627 -827.49627 0.00022074122 0.0023629787 -0.0048499777 0.0031492227 -827.49627 0 Loop time of 0.559215 on 1 procs for 408 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 = -827.496245443 -827.496266614 -827.496266614 Force two-norm initial, final = 0.17344 1.3268e-05 Force max component initial, final = 0.157152 5.69459e-06 Final line search alpha, max atom move = 1 5.69459e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45095 | 0.45095 | 0.45095 | 0.0 | 80.64 Neigh | 0.037803 | 0.037803 | 0.037803 | 0.0 | 6.76 Comm | 0.020169 | 0.020169 | 0.020169 | 0.0 | 3.61 Output | 7.5579e-05 | 7.5579e-05 | 7.5579e-05 | 0.0 | 0.01 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.06 Other | | 0.04989 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1172830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172830 -827.57987 -827.57987 -386.75291 196.44847 -325.01242 -1031.6948 -827.57987 0 1172900 -827.58112 -827.58112 11.202411 -46.957011 57.150918 23.413326 -827.58112 0 1173000 -827.58116 -827.58116 -8.1503193 -16.894085 -7.7463297 0.18945701 -827.58116 0 1173100 -827.58116 -827.58116 -0.19488011 -0.13289489 -0.13011981 -0.32162562 -827.58116 0 1173200 -827.58116 -827.58116 0.17846671 0.58356257 -1.0314089 0.98324642 -827.58116 0 1173300 -827.58116 -827.58116 -0.010961053 -0.005474435 -0.0020113768 -0.025397348 -827.58116 0 1173400 -827.58116 -827.58116 -0.00026476084 -2.8212534e-05 0.0036100602 -0.0043761302 -827.58116 0 1173500 -827.58116 -827.58116 0.0012120061 0.0010961139 0.0053279404 -0.0027880359 -827.58116 0 1173600 -827.58116 -827.58116 -2.0970678e-05 -7.8239396e-05 5.8004473e-05 -4.2677111e-05 -827.58116 0 1173700 -827.58116 -827.58116 -3.7902576e-09 -1.2232193e-09 3.4832093e-09 -1.3630763e-08 -827.58116 0 1173710 -827.58116 -827.58116 -6.7580288e-08 -1.6230765e-07 -1.3061127e-07 9.017806e-08 -827.58116 0 Loop time of 1.24159 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.579873053 -827.581161737 -827.581161737 Force two-norm initial, final = 1.33483 2.67365e-10 Force max component initial, final = 1.21136 1.90555e-10 Final line search alpha, max atom move = 1 1.90555e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97075 | 0.97075 | 0.97075 | 0.0 | 78.19 Neigh | 0.11839 | 0.11839 | 0.11839 | 0.0 | 9.54 Comm | 0.045474 | 0.045474 | 0.045474 | 0.0 | 3.66 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.106 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173710 -827.7326 -827.7326 -631.61866 454.00314 -570.4108 -1778.4483 -827.7326 0 1173800 -827.73678 -827.73678 2.954214 2.099585 -3.9844627 10.74752 -827.73678 0 1173900 -827.73681 -827.73681 0.44234393 0.38876381 -0.12261067 1.0608786 -827.73681 0 1174000 -827.73681 -827.73681 1.0313992 -0.21591679 5.5661468 -2.2560324 -827.73681 0 1174100 -827.73681 -827.73681 -0.41279103 -0.41107925 -0.098620972 -0.72867288 -827.73681 0 1174200 -827.73681 -827.73681 -0.00060818152 0.0039401894 -0.0032143264 -0.0025504076 -827.73681 0 1174204 -827.73681 -827.73681 4.2023777e-05 -0.0038384219 0.0022151571 0.0017493362 -827.73681 0 Loop time of 0.747799 on 1 procs for 494 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 = -827.732595562 -827.736811737 -827.736811737 Force two-norm initial, final = 2.33871 5.64439e-06 Force max component initial, final = 2.08799 4.50572e-06 Final line search alpha, max atom move = 1 4.50572e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5503 | 0.5503 | 0.5503 | 0.0 | 73.59 Neigh | 0.10843 | 0.10843 | 0.10843 | 0.0 | 14.50 Comm | 0.028463 | 0.028463 | 0.028463 | 0.0 | 3.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.06 Other | | 0.06007 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 120 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174204 -827.94899 -827.94899 -939.36877 585.27828 -847.71068 -2555.6739 -827.94899 0 1174300 -827.95735 -827.95735 -16.390058 -25.954919 -32.323682 9.1084279 -827.95735 0 1174400 -827.95745 -827.95745 -2.1032303 6.7676818 8.051373 -21.128746 -827.95745 0 1174500 -827.95745 -827.95745 0.67858173 0.094742942 1.1873267 0.75367558 -827.95745 0 1174600 -827.95745 -827.95745 -0.56624568 -0.30516812 -1.0564669 -0.33710203 -827.95745 0 1174700 -827.95745 -827.95745 0.04924005 0.066821478 -0.020813552 0.10171223 -827.95745 0 1174800 -827.95745 -827.95745 0.0099690132 0.0034149907 0.013103246 0.013388803 -827.95745 0 1174852 -827.95745 -827.95745 0.0020098618 -0.0024852649 0.0060601687 0.0024546816 -827.95745 0 Loop time of 1.01667 on 1 procs for 648 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 = -827.948990849 -827.957449284 -827.957449284 Force two-norm initial, final = 3.34835 8.26135e-06 Force max component initial, final = 3.0001 7.11289e-06 Final line search alpha, max atom move = 1 7.11289e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74517 | 0.74517 | 0.74517 | 0.0 | 73.29 Neigh | 0.15413 | 0.15413 | 0.15413 | 0.0 | 15.16 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 3.74 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.05 Other | | 0.07868 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174852 -828.21864 -828.21864 -1128.3332 804.2194 -1093.9308 -3095.2881 -828.21864 0 1174900 -828.23101 -828.23101 63.236856 64.223337 77.85112 47.636111 -828.23101 0 1175000 -828.23146 -828.23146 -15.356461 -13.914355 -6.3209392 -25.834089 -828.23146 0 1175100 -828.23147 -828.23147 15.197067 9.5300751 31.544565 4.5165612 -828.23147 0 1175200 -828.23147 -828.23147 0.16973662 -1.2522747 0.18190062 1.5795839 -828.23147 0 1175300 -828.23147 -828.23147 0.089285575 0.53054235 -0.32147649 0.058790856 -828.23147 0 1175399 -828.23147 -828.23147 0.06764324 0.044720368 0.024702383 0.13350697 -828.23147 0 Loop time of 0.825239 on 1 procs for 547 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 = -828.218640458 -828.231468907 -828.231468907 Force two-norm initial, final = 4.10687 0.000170721 Force max component initial, final = 3.63285 0.0001567 Final line search alpha, max atom move = 1 0.0001567 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60438 | 0.60438 | 0.60438 | 0.0 | 73.24 Neigh | 0.12212 | 0.12212 | 0.12212 | 0.0 | 14.80 Comm | 0.031742 | 0.031742 | 0.031742 | 0.0 | 3.85 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.06 Other | | 0.06643 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 136 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175399 -828.52133 -828.52133 -1270.5906 989.50726 -1338.2324 -3463.0465 -828.52133 0 1175400 -828.52218 -828.52218 632.17769 1258.6684 426.62928 211.23538 -828.52218 0 1175500 -828.53722 -828.53722 -11.493678 10.930998 -4.564954 -40.847079 -828.53722 0 1175600 -828.53733 -828.53733 -21.977445 -4.5421364 -33.011352 -28.378848 -828.53733 0 1175700 -828.53734 -828.53734 0.58079021 1.3259888 0.10914812 0.30723368 -828.53734 0 1175800 -828.53734 -828.53734 -0.6918975 0.51202809 -1.151206 -1.4365146 -828.53734 0 1175900 -828.53734 -828.53734 0.15066574 0.038537354 0.11361858 0.29984127 -828.53734 0 1176000 -828.53734 -828.53734 0.0009057315 0.000162019 0.0052419051 -0.0026867296 -828.53734 0 1176100 -828.53734 -828.53734 3.1888757e-05 0.0001172246 -1.5308037e-05 -6.2502956e-06 -828.53734 0 1176180 -828.53734 -828.53734 1.9054843e-08 4.0088568e-08 6.7857477e-08 -5.0781516e-08 -828.53734 0 Loop time of 1.1792 on 1 procs for 781 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 = -828.521328317 -828.537338765 -828.537338765 Force two-norm initial, final = 4.66022 1.22474e-10 Force max component initial, final = 4.06355 7.96108e-11 Final line search alpha, max atom move = 1 7.96108e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86617 | 0.86617 | 0.86617 | 0.0 | 73.45 Neigh | 0.17223 | 0.17223 | 0.17223 | 0.0 | 14.61 Comm | 0.044995 | 0.044995 | 0.044995 | 0.0 | 3.82 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.06 Other | | 0.095 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 192 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176180 -828.82288 -828.82288 -1233.3845 1225.8111 -1545.5923 -3380.3724 -828.82288 0 1176200 -828.83635 -828.83635 -33.888793 45.633011 -224.88761 77.58822 -828.83635 0 1176300 -828.8384 -828.8384 -15.656489 -15.361667 -1.6909776 -29.916822 -828.8384 0 1176400 -828.83842 -828.83842 -3.6337977 5.2902067 -11.160157 -5.0314433 -828.83842 0 1176500 -828.83842 -828.83842 -0.5628692 0.094907055 -1.7119809 -0.071533791 -828.83842 0 1176600 -828.83842 -828.83842 -0.37100572 -0.093343036 -0.25952085 -0.76015328 -828.83842 0 1176700 -828.83842 -828.83842 0.0074383686 0.0067308517 -0.0065326688 0.022116923 -828.83842 0 1176705 -828.83842 -828.83842 -0.0049992416 0.0012057369 -0.0054576154 -0.010745846 -828.83842 0 Loop time of 0.847442 on 1 procs for 525 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 = -828.822879817 -828.838420001 -828.838420001 Force two-norm initial, final = 4.73554 1.58221e-05 Force max component initial, final = 3.96554 1.26068e-05 Final line search alpha, max atom move = 1 1.26068e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58006 | 0.58006 | 0.58006 | 0.0 | 68.45 Neigh | 0.16903 | 0.16903 | 0.16903 | 0.0 | 19.95 Comm | 0.033902 | 0.033902 | 0.033902 | 0.0 | 4.00 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.05 Other | | 0.0639 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 188 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176705 -829.06749 -829.06749 -965.0366 1449.6482 -1691.5379 -2653.2201 -829.06749 0 1176800 -829.07746 -829.07746 -204.75202 -296.30644 -20.52498 -297.42464 -829.07746 0 1176900 -829.07754 -829.07754 -1.3868451 3.4289607 -1.4643353 -6.1251607 -829.07754 0 1177000 -829.07754 -829.07754 -0.00055807789 -0.11303528 -0.15370118 0.26506223 -829.07754 0 1177100 -829.07754 -829.07754 1.0611886 1.5392404 0.4151635 1.2291621 -829.07754 0 1177200 -829.07754 -829.07754 0.18081915 0.11384417 0.20395808 0.22465521 -829.07754 0 1177300 -829.07754 -829.07754 4.9165819e-05 0.00021394781 -0.00027908104 0.00021263069 -829.07754 0 1177400 -829.07754 -829.07754 -6.3828706e-05 -0.0001958748 9.6304547e-05 -9.191586e-05 -829.07754 0 1177500 -829.07754 -829.07754 -1.3710189e-07 -4.187001e-08 -4.7196907e-08 -3.2223876e-07 -829.07754 0 1177530 -829.07754 -829.07754 -4.174699e-08 9.5907995e-08 8.0082534e-08 -3.012315e-07 -829.07754 0 Loop time of 1.19461 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 = -829.067489979 -829.077542555 -829.077542555 Force two-norm initial, final = 4.16854 3.96015e-10 Force max component initial, final = 3.11177 3.53312e-10 Final line search alpha, max atom move = 1 3.53312e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91121 | 0.91121 | 0.91121 | 0.0 | 76.28 Neigh | 0.13682 | 0.13682 | 0.13682 | 0.0 | 11.45 Comm | 0.044817 | 0.044817 | 0.044817 | 0.0 | 3.75 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.06 Other | | 0.1009 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 152 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 : 1177530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177530 -829.17974 -829.17974 -418.60323 1661.595 -1722.1106 -1195.2941 -829.17974 0 1177600 -829.1821 -829.1821 43.061183 36.176584 80.005041 13.001926 -829.1821 0 1177700 -829.18216 -829.18216 -2.8555104 0.099937632 -1.913096 -6.7533728 -829.18216 0 1177800 -829.18216 -829.18216 -0.87949418 -0.40712517 1.0148759 -3.2462332 -829.18216 0 1177900 -829.18216 -829.18216 0.031403971 0.1404304 0.095673354 -0.14189184 -829.18216 0 1178000 -829.18216 -829.18216 0.053399046 0.021802591 0.040778807 0.09761574 -829.18216 0 1178052 -829.18216 -829.18216 0.085247137 0.11682944 0.067951159 0.070960809 -829.18216 0 Loop time of 0.76585 on 1 procs for 522 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 = -829.179743174 -829.182158986 -829.182158986 Force two-norm initial, final = 3.16497 0.000208351 Force max component initial, final = 2.01937 0.000136951 Final line search alpha, max atom move = 1 0.000136951 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57712 | 0.57712 | 0.57712 | 0.0 | 75.36 Neigh | 0.094755 | 0.094755 | 0.094755 | 0.0 | 12.37 Comm | 0.02902 | 0.02902 | 0.02902 | 0.0 | 3.79 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.06 Other | | 0.0644 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1178052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178052 -829.08396 -829.08396 425.43811 1787.0383 -1599.3318 1088.6078 -829.08396 0 1178100 -829.08582 -829.08582 29.940826 107.12324 -78.708919 61.408157 -829.08582 0 1178200 -829.08592 -829.08592 -1.2358802 -0.92609577 -2.9668179 0.18527323 -829.08592 0 1178300 -829.08592 -829.08592 -1.1460496 -2.4225546 -1.3932506 0.37765634 -829.08592 0 1178400 -829.08592 -829.08592 -0.65561416 0.063429939 -0.69195962 -1.3383128 -829.08592 0 1178500 -829.08592 -829.08592 -0.31992721 -0.30001008 -0.04112411 -0.61864745 -829.08592 0 1178600 -829.08592 -829.08592 -0.21597294 -0.44647202 -0.29494302 0.09349622 -829.08592 0 1178687 -829.08592 -829.08592 0.22918321 0.29444289 0.25576335 0.13734338 -829.08592 0 Loop time of 0.915683 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.083959967 -829.085917583 -829.085917583 Force two-norm initial, final = 3.11199 0.000542706 Force max component initial, final = 2.09534 0.000345193 Final line search alpha, max atom move = 1 0.000345193 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69848 | 0.69848 | 0.69848 | 0.0 | 76.28 Neigh | 0.10544 | 0.10544 | 0.10544 | 0.0 | 11.51 Comm | 0.034315 | 0.034315 | 0.034315 | 0.0 | 3.75 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.06 Other | | 0.07678 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 118 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 : 1178687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178687 -828.74459 -828.74459 1429.4859 1730.5384 -1336.5386 3894.458 -828.74459 0 1178700 -828.75985 -828.75985 5.1809375 -441.33596 207.95663 248.92214 -828.75985 0 1178800 -828.76332 -828.76332 7.3608143 -49.730075 81.26576 -9.453242 -828.76332 0 1178900 -828.76357 -828.76357 1.0159115 3.623724 2.5271215 -3.1031109 -828.76357 0 1179000 -828.76357 -828.76357 1.9719627 6.8416961 3.4440611 -4.369869 -828.76357 0 1179100 -828.76357 -828.76357 -0.10461475 -0.32040746 -0.12727881 0.13384201 -828.76357 0 1179200 -828.76357 -828.76357 0.0034101755 -0.0044495272 0.020264596 -0.0055845425 -828.76357 0 1179300 -828.76357 -828.76357 -0.010245777 -0.010843967 -0.011815943 -0.0080774192 -828.76357 0 1179385 -828.76357 -828.76357 0.00015195978 -0.0013083513 0.00091475167 0.000849479 -828.76357 0 Loop time of 1.03067 on 1 procs for 698 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 = -828.744590819 -828.763568976 -828.763568976 Force two-norm initial, final = 5.41477 3.51443e-06 Force max component initial, final = 4.56668 1.5344e-06 Final line search alpha, max atom move = 1 1.5344e-06 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77032 | 0.77032 | 0.77032 | 0.0 | 74.74 Neigh | 0.13612 | 0.13612 | 0.13612 | 0.0 | 13.21 Comm | 0.038943 | 0.038943 | 0.038943 | 0.0 | 3.78 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.06 Other | | 0.08453 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 152 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 : 1179385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179385 -828.19977 -828.19977 2364.5649 1496.9896 -978.58905 6575.2943 -828.19977 0 1179400 -828.24072 -828.24072 -1032.1628 -3018.5682 328.2586 -406.1787 -828.24072 0 1179500 -828.2497 -828.2497 41.023202 15.583923 43.985308 63.500376 -828.2497 0 1179600 -828.24987 -828.24987 26.634919 20.41591 15.332675 44.156171 -828.24987 0 1179700 -828.24987 -828.24987 0.19386522 0.87519231 0.25127981 -0.54487648 -828.24987 0 1179800 -828.24988 -828.24988 -2.1093398 -0.27486427 -2.821652 -3.2315031 -828.24988 0 1179900 -828.24988 -828.24988 -0.15343364 -0.59372822 0.042897912 0.090529393 -828.24988 0 1180000 -828.24988 -828.24988 0.036276635 0.071235442 -0.0074559619 0.045050424 -828.24988 0 1180100 -828.24988 -828.24988 0.027083381 -0.057860234 0.13176989 0.0073404869 -828.24988 0 1180200 -828.24988 -828.24988 -0.020311019 -0.077930999 0.011527275 0.0054706686 -828.24988 0 1180300 -828.24988 -828.24988 0.00037663287 0.00029071395 0.00027125529 0.00056792937 -828.24988 0 1180347 -828.24988 -828.24988 -0.0018403788 -0.0020750663 -0.002016784 -0.0014292859 -828.24988 0 Loop time of 1.39316 on 1 procs for 962 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 = -828.199766212 -828.249875747 -828.249875747 Force two-norm initial, final = 8.3179 4.02284e-06 Force max component initial, final = 7.71218 2.43485e-06 Final line search alpha, max atom move = 1 2.43485e-06 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0584 | 1.0584 | 1.0584 | 0.0 | 75.97 Neigh | 0.16502 | 0.16502 | 0.16502 | 0.0 | 11.85 Comm | 0.052347 | 0.052347 | 0.052347 | 0.0 | 3.76 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.06 Other | | 0.1164 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 184 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180347 -827.53956 -827.53956 3009.803 1101.6864 -635.62504 8563.3478 -827.53956 0 1180400 -827.61521 -827.61521 75.248578 90.081427 127.77084 7.893464 -827.61521 0 1180500 -827.61866 -827.61866 13.195001 35.059904 -0.48624397 5.0113437 -827.61866 0 1180600 -827.61877 -827.61877 -2.7849308 -7.7607766 7.879356 -8.4733719 -827.61877 0 1180700 -827.61878 -827.61878 0.072466999 -19.454561 7.8376149 11.834347 -827.61878 0 1180800 -827.61878 -827.61878 -0.3162102 1.8908686 -1.5704028 -1.2690965 -827.61878 0 1180900 -827.61878 -827.61878 0.65637731 0.77642322 0.83742069 0.35528801 -827.61878 0 1181000 -827.61878 -827.61878 -0.24516061 -0.33854714 0.12282074 -0.51975543 -827.61878 0 1181100 -827.61878 -827.61878 0.022281715 -0.096450939 -0.022493893 0.18578998 -827.61878 0 1181200 -827.61878 -827.61878 -0.025939417 -0.028572329 -0.043979944 -0.0052659773 -827.61878 0 1181287 -827.61878 -827.61878 0.018933809 0.07844994 -0.066405555 0.044757041 -827.61878 0 Loop time of 1.45961 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.539561108 -827.618781987 -827.618781987 Force two-norm initial, final = 10.5766 0.00013402 Force max component initial, final = 10.0481 9.21084e-05 Final line search alpha, max atom move = 1 9.21084e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0576 | 1.0576 | 1.0576 | 0.0 | 72.45 Neigh | 0.23132 | 0.23132 | 0.23132 | 0.0 | 15.85 Comm | 0.055725 | 0.055725 | 0.055725 | 0.0 | 3.82 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.114 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 258 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181287 -826.85336 -826.85336 3248.7181 660.41835 -369.57926 9455.3153 -826.85336 0 1181300 -826.92939 -826.92939 382.23619 187.3051 246.95071 712.45277 -826.92939 0 1181400 -826.94641 -826.94641 -55.143901 -79.036741 -83.102799 -3.2921629 -826.94641 0 1181500 -826.94679 -826.94679 -0.77394832 -3.6714759 -0.049961805 1.3995927 -826.94679 0 1181600 -826.94681 -826.94681 0.74208652 1.430856 -0.67181662 1.4672202 -826.94681 0 1181700 -826.94681 -826.94681 -0.30546584 -0.33389522 -0.57622794 -0.0062743531 -826.94681 0 1181800 -826.94681 -826.94681 0.150611 0.21853691 0.33438092 -0.10108484 -826.94681 0 1181900 -826.94681 -826.94681 0.17776448 0.20366713 0.078861062 0.25076524 -826.94681 0 1182000 -826.94681 -826.94681 -0.11142356 0.80203252 -0.75536567 -0.38093752 -826.94681 0 1182100 -826.94681 -826.94681 -0.09375723 0.049225828 -0.1618823 -0.16861522 -826.94681 0 1182200 -826.94681 -826.94681 0.032888273 0.07923254 -0.07542889 0.094861168 -826.94681 0 1182300 -826.94681 -826.94681 0.0057169642 0.017933936 -0.03301709 0.032234046 -826.94681 0 1182400 -826.94681 -826.94681 0.0002322126 -0.0036305143 0.0034133837 0.00091376835 -826.94681 0 1182500 -826.94681 -826.94681 2.1639343e-08 7.90117e-08 -1.6441974e-08 2.3483046e-09 -826.94681 0 1182571 -826.94681 -826.94681 1.7356826e-07 2.0700271e-07 2.7228408e-08 2.8647367e-07 -826.94681 0 Loop time of 1.81428 on 1 procs for 1284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.853359173 -826.946809238 -826.946809238 Force two-norm initial, final = 11.5925 4.27317e-10 Force max component initial, final = 11.1007 3.36293e-10 Final line search alpha, max atom move = 1 3.36293e-10 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4085 | 1.4085 | 1.4085 | 0.0 | 77.63 Neigh | 0.18238 | 0.18238 | 0.18238 | 0.0 | 10.05 Comm | 0.067073 | 0.067073 | 0.067073 | 0.0 | 3.70 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.06 Other | | 0.155 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 203 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182571 -826.19768 -826.19768 3205.7711 248.22987 -181.85179 9550.9352 -826.19768 0 1182600 -826.28316 -826.28316 114.23939 -838.79558 -564.51654 1746.0303 -826.28316 0 1182700 -826.29032 -826.29032 -13.154987 -39.321396 -9.1951359 9.0515704 -826.29032 0 1182800 -826.29071 -826.29071 10.97885 6.2248476 19.052497 7.6592053 -826.29071 0 1182900 -826.29072 -826.29072 -0.25784957 -3.0562073 2.7178344 -0.43517576 -826.29072 0 1183000 -826.29072 -826.29072 0.18963601 0.60775918 -0.13749678 0.098645615 -826.29072 0 1183100 -826.29072 -826.29072 0.41696682 0.24125127 0.65134372 0.35830548 -826.29072 0 1183200 -826.29072 -826.29072 0.40389385 0.3033674 0.30875376 0.59956038 -826.29072 0 1183300 -826.29072 -826.29072 -0.054972922 0.056492985 -0.20716716 -0.014244587 -826.29072 0 1183400 -826.29072 -826.29072 -0.0052499837 -0.011309594 0.0052990416 -0.0097393988 -826.29072 0 1183459 -826.29072 -826.29072 -0.0016332456 -0.00020526398 -0.0048981172 0.00020364422 -826.29072 0 Loop time of 1.32467 on 1 procs for 888 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 = -826.197682965 -826.290716435 -826.290716435 Force two-norm initial, final = 11.6728 8.25486e-06 Force max component initial, final = 11.2196 5.75712e-06 Final line search alpha, max atom move = 1 5.75712e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97606 | 0.97606 | 0.97606 | 0.0 | 73.68 Neigh | 0.1892 | 0.1892 | 0.1892 | 0.0 | 14.28 Comm | 0.050894 | 0.050894 | 0.050894 | 0.0 | 3.84 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.1076 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 211 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183459 -825.60221 -825.60221 2991.007 -17.037763 -65.247859 9055.3065 -825.60221 0 1183500 -825.6801 -825.6801 -1149.5518 -1208.8551 -2010.9514 -228.84902 -825.6801 0 1183600 -825.68471 -825.68471 4.7091004 6.6759941 50.598046 -43.146739 -825.68471 0 1183700 -825.68476 -825.68476 0.29137372 6.2245438 7.5586012 -12.909024 -825.68476 0 1183800 -825.68477 -825.68477 -0.66337514 -0.40067714 -1.7755606 0.18611234 -825.68477 0 1183900 -825.68477 -825.68477 0.76253409 0.37899998 0.025899127 1.8827032 -825.68477 0 1184000 -825.68477 -825.68477 0.55237834 1.1155008 -0.37340259 0.9150368 -825.68477 0 1184100 -825.68477 -825.68477 0.2900496 0.67413129 0.02552395 0.17049355 -825.68477 0 1184200 -825.68477 -825.68477 -0.87334495 1.6430955 -2.0368904 -2.22624 -825.68477 0 1184300 -825.68477 -825.68477 -0.25975509 -0.39760143 0.020108427 -0.40177226 -825.68477 0 1184400 -825.68477 -825.68477 0.10082495 -0.023665758 0.30284554 0.023295071 -825.68477 0 1184500 -825.68477 -825.68477 0.2072148 0.05328781 0.23750035 0.33085623 -825.68477 0 1184600 -825.68477 -825.68477 0.0031225552 -0.012950519 0.019565664 0.0027525196 -825.68477 0 1184614 -825.68477 -825.68477 0.0064438417 -0.0027315912 -0.0012782006 0.023341317 -825.68477 0 Loop time of 1.63125 on 1 procs for 1155 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 = -825.602209093 -825.684771141 -825.684771141 Force two-norm initial, final = 11.0558 4.66925e-05 Force max component initial, final = 10.6439 2.74351e-05 Final line search alpha, max atom move = 1 2.74351e-05 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2655 | 1.2655 | 1.2655 | 0.0 | 77.58 Neigh | 0.16259 | 0.16259 | 0.16259 | 0.0 | 9.97 Comm | 0.06098 | 0.06098 | 0.06098 | 0.0 | 3.74 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0010104 | 0.0010104 | 0.0010104 | 0.0 | 0.06 Other | | 0.1409 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 181 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184614 -825.07664 -825.07664 2676.6108 -206.28388 -17.871378 8253.9876 -825.07664 0 1184700 -825.14431 -825.14431 -57.026645 -103.88418 -86.303434 19.10768 -825.14431 0 1184800 -825.14489 -825.14489 1.2724934 -27.957991 34.56729 -2.7918193 -825.14489 0 1184900 -825.1449 -825.1449 -1.1598547 -0.5651343 -1.5279912 -1.3864385 -825.1449 0 1185000 -825.1449 -825.1449 0.49334545 0.075552405 0.70906277 0.69542116 -825.1449 0 1185100 -825.14491 -825.14491 -0.25720975 -0.69346672 0.085412896 -0.16357544 -825.14491 0 1185200 -825.14491 -825.14491 0.0098143603 -0.0058510638 0.054873851 -0.019579706 -825.14491 0 1185300 -825.14491 -825.14491 0.0079017605 0.0025583565 0.012732211 0.0084147141 -825.14491 0 1185400 -825.14491 -825.14491 -0.00021374514 -0.00031227671 -0.00013196034 -0.00019699837 -825.14491 0 1185500 -825.14491 -825.14491 5.7132266e-08 -9.2317774e-08 1.9548724e-07 6.8227332e-08 -825.14491 0 1185514 -825.14491 -825.14491 1.1637709e-07 1.7296598e-07 -1.2422062e-08 1.8858736e-07 -825.14491 0 Loop time of 1.32561 on 1 procs for 900 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 = -825.076640631 -825.144905345 -825.144905345 Force two-norm initial, final = 10.0732 3.37689e-10 Force max component initial, final = 9.70782 2.218e-10 Final line search alpha, max atom move = 1 2.218e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99419 | 0.99419 | 0.99419 | 0.0 | 75.00 Neigh | 0.16946 | 0.16946 | 0.16946 | 0.0 | 12.78 Comm | 0.050592 | 0.050592 | 0.050592 | 0.0 | 3.82 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.06 Other | | 0.1104 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59489 ave 59489 max 59489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59489 Ave neighs/atom = 512.836 Neighbor list builds = 187 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185514 -825.22659 -825.22659 -383.43238 -111.9563 112.29847 -1150.6393 -825.22659 0 1185600 -825.2281 -825.2281 -33.7023 5.3917461 -58.738809 -47.759837 -825.2281 0 1185700 -825.22814 -825.22814 -0.12539731 1.0129362 -1.767761 0.3786328 -825.22814 0 1185800 -825.22814 -825.22814 0.069967733 0.11625289 0.19583912 -0.10218881 -825.22814 0 1185900 -825.22814 -825.22814 -0.073368659 -0.026409648 0.37865767 -0.572354 -825.22814 0 1186000 -825.22814 -825.22814 -0.087553221 -0.079238603 -0.059057334 -0.12436373 -825.22814 0 1186100 -825.22814 -825.22814 -0.019233124 -0.073563481 -0.049499046 0.065363156 -825.22814 0 1186200 -825.22814 -825.22814 0.0036491665 0.0008289762 -0.0010020051 0.011120529 -825.22814 0 1186300 -825.22814 -825.22814 8.6238935e-06 -4.982433e-05 -0.00013191116 0.00020760717 -825.22814 0 1186400 -825.22814 -825.22814 -1.8144037e-07 -2.7993738e-07 -2.2055811e-07 -4.3825616e-08 -825.22814 0 1186451 -825.22814 -825.22814 -5.2774456e-09 -7.8245201e-09 7.0196631e-09 -1.502748e-08 -825.22814 0 Loop time of 1.2983 on 1 procs for 937 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 = -825.226593211 -825.2281397 -825.2281397 Force two-norm initial, final = 1.41523 4.35357e-11 Force max component initial, final = 1.35407 1.76844e-11 Final line search alpha, max atom move = 1 1.76844e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.037 | 1.037 | 1.037 | 0.0 | 79.88 Neigh | 0.098179 | 0.098179 | 0.098179 | 0.0 | 7.56 Comm | 0.04729 | 0.04729 | 0.04729 | 0.0 | 3.64 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.1148 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 109 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 : 1186451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186451 -824.70806 -824.70806 2337.6308 -278.29959 35.457356 7255.7345 -824.70806 0 1186500 -824.7584 -824.7584 81.115892 334.74774 126.70169 -218.10175 -824.7584 0 1186600 -824.76059 -824.76059 10.736227 16.114448 17.711118 -1.6168838 -824.76059 0 1186700 -824.76078 -824.76078 -5.8556993 -3.6034505 -16.874991 2.9113436 -824.76078 0 1186800 -824.76079 -824.76079 -16.64823 -34.459239 -8.47062 -7.0148302 -824.76079 0 1186900 -824.7608 -824.7608 -0.0035241428 0.24565559 0.1287667 -0.38499472 -824.7608 0 1187000 -824.7608 -824.7608 -0.00036809267 -0.0018381672 0.0011019864 -0.00036809719 -824.7608 0 1187100 -824.7608 -824.7608 7.2442038e-07 2.0606311e-06 5.5089262e-07 -4.3826257e-07 -824.7608 0 1187200 -824.7608 -824.7608 5.2382832e-09 4.8383985e-09 1.0376253e-08 5.001982e-10 -824.7608 0 1187245 -824.7608 -824.7608 2.1136424e-09 3.0373901e-09 -1.4642229e-09 4.7677599e-09 -824.7608 0 Loop time of 1.24765 on 1 procs for 794 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 = -824.708063069 -824.760795159 -824.760795159 Force two-norm initial, final = 8.85343 1.28217e-11 Force max component initial, final = 8.53779 5.61015e-12 Final line search alpha, max atom move = 1 5.61015e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87669 | 0.87669 | 0.87669 | 0.0 | 70.27 Neigh | 0.22453 | 0.22453 | 0.22453 | 0.0 | 18.00 Comm | 0.048864 | 0.048864 | 0.048864 | 0.0 | 3.92 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.06 Other | | 0.0967 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 246 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187245 -824.32609 -824.32609 1953.4239 -367.38522 40.005474 6187.6515 -824.32609 0 1187300 -824.36339 -824.36339 98.312117 14.761854 -183.96858 464.14308 -824.36339 0 1187400 -824.36479 -824.36479 -24.891698 -55.239868 -31.834885 12.399659 -824.36479 0 1187500 -824.36489 -824.36489 1.622006 -9.3501803 -1.5743619 15.79056 -824.36489 0 1187600 -824.3649 -824.3649 0.23111101 0.79167869 -0.11164981 0.013304136 -824.3649 0 1187700 -824.3649 -824.3649 -0.92661912 -0.17196319 -0.4953915 -2.1125027 -824.3649 0 1187800 -824.3649 -824.3649 -0.13174045 -0.17479178 -0.085070991 -0.13535858 -824.3649 0 1187900 -824.3649 -824.3649 0.00028610075 -0.0086815185 0.01449711 -0.0049572895 -824.3649 0 1188000 -824.3649 -824.3649 -8.7667083e-06 -2.0780624e-05 -9.5316064e-06 4.012105e-06 -824.3649 0 1188100 -824.3649 -824.3649 7.1220844e-08 8.6571168e-08 1.3339666e-07 -6.3052978e-09 -824.3649 0 1188199 -824.3649 -824.3649 1.6665152e-08 1.953743e-08 -1.1254273e-08 4.17123e-08 -824.3649 0 Loop time of 1.47583 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.326086487 -824.364903169 -824.364903169 Force two-norm initial, final = 7.55675 5.96195e-11 Force max component initial, final = 7.28467 4.91073e-11 Final line search alpha, max atom move = 1 4.91073e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.095 | 1.095 | 1.095 | 0.0 | 74.20 Neigh | 0.20919 | 0.20919 | 0.20919 | 0.0 | 14.17 Comm | 0.054882 | 0.054882 | 0.054882 | 0.0 | 3.72 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.06 Other | | 0.1157 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 232 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188199 -824.01148 -824.01148 1610.6 -374.64005 66.794445 5139.6457 -824.01148 0 1188200 -824.01301 -824.01301 -1062.1934 -1273.7359 -1135.5762 -777.26828 -824.01301 0 1188300 -824.03834 -824.03834 -256.48272 -342.13485 -113.79222 -313.52109 -824.03834 0 1188400 -824.03853 -824.03853 -21.064333 -29.122864 -14.80469 -19.265445 -824.03853 0 1188500 -824.03854 -824.03854 -3.0010428 -3.158736 -0.5879514 -5.2564409 -824.03854 0 1188600 -824.03854 -824.03854 0.106238 -1.6749433 0.09436329 1.899294 -824.03854 0 1188700 -824.03854 -824.03854 -3.0227036e-05 -0.019748607 0.0092226025 0.010435323 -824.03854 0 1188800 -824.03854 -824.03854 -1.7287914e-05 2.9495495e-06 -1.2982125e-06 -5.3515078e-05 -824.03854 0 1188900 -824.03854 -824.03854 1.6706896e-06 1.8586833e-06 1.6421136e-06 1.511272e-06 -824.03854 0 1188923 -824.03854 -824.03854 6.4059509e-08 -1.4732605e-08 8.2008906e-08 1.2490223e-07 -824.03854 0 Loop time of 1.09087 on 1 procs for 724 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 = -824.011481392 -824.038537198 -824.038537198 Force two-norm initial, final = 6.28068 2.34314e-10 Force max component initial, final = 6.05352 1.47111e-10 Final line search alpha, max atom move = 1 1.47111e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81609 | 0.81609 | 0.81609 | 0.0 | 74.81 Neigh | 0.14588 | 0.14588 | 0.14588 | 0.0 | 13.37 Comm | 0.040608 | 0.040608 | 0.040608 | 0.0 | 3.72 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.06 Other | | 0.0875 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 162 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188923 -823.76098 -823.76098 1282.1128 -320.20165 53.176897 4113.3632 -823.76098 0 1189000 -823.77821 -823.77821 -140.8266 -73.529324 -151.27892 -197.67155 -823.77821 0 1189100 -823.77851 -823.77851 2.4627381 -12.642699 25.359322 -5.3284087 -823.77851 0 1189200 -823.77851 -823.77851 -0.09449708 0.87704096 -0.54087107 -0.61966112 -823.77851 0 1189300 -823.77851 -823.77851 -0.082293105 0.057750561 -0.018460302 -0.28616957 -823.77851 0 1189400 -823.77851 -823.77851 0.020636598 -0.041458502 0.0062005882 0.097167709 -823.77851 0 1189500 -823.77851 -823.77851 0.0065732685 -0.0073026474 0.03449783 -0.0074753771 -823.77851 0 1189600 -823.77851 -823.77851 -0.0012610496 -0.002331899 -0.0017636684 0.00031241849 -823.77851 0 1189700 -823.77851 -823.77851 -8.6062709e-08 -9.3490792e-08 -7.3494085e-08 -9.1203249e-08 -823.77851 0 1189800 -823.77851 -823.77851 -1.6276161e-07 -2.939256e-07 -1.5423961e-07 -4.0119614e-08 -823.77851 0 1189892 -823.77851 -823.77851 -6.0177529e-08 -4.3438624e-08 -3.867899e-08 -9.8414972e-08 -823.77851 0 Loop time of 1.36006 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.760977125 -823.778514277 -823.778514277 Force two-norm initial, final = 5.02677 1.92206e-10 Force max component initial, final = 4.84657 1.15958e-10 Final line search alpha, max atom move = 1 1.15958e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0702 | 1.0702 | 1.0702 | 0.0 | 78.69 Neigh | 0.12251 | 0.12251 | 0.12251 | 0.0 | 9.01 Comm | 0.049563 | 0.049563 | 0.049563 | 0.0 | 3.64 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.06 Other | | 0.1168 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189892 -823.57184 -823.57184 923.636 -318.60165 21.96235 3067.5473 -823.57184 0 1189900 -823.57849 -823.57849 -591.4638 -607.5987 -1309.978 143.18525 -823.57849 0 1190000 -823.58183 -823.58183 -19.984554 -22.158752 38.422844 -76.217755 -823.58183 0 1190100 -823.5819 -823.5819 -1.1337666 -3.8866108 3.0161102 -2.5307992 -823.5819 0 1190200 -823.5819 -823.5819 1.2038979 -1.4794065 -0.26952636 5.3606266 -823.5819 0 1190300 -823.5819 -823.5819 0.051287373 0.14346573 0.04096719 -0.030570804 -823.5819 0 1190315 -823.5819 -823.5819 -0.048794167 -0.13281883 0.044500648 -0.058064324 -823.5819 0 Loop time of 0.689982 on 1 procs for 423 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 = -823.571839421 -823.58190307 -823.58190307 Force two-norm initial, final = 3.75883 0.000186227 Force max component initial, final = 3.61545 0.000156582 Final line search alpha, max atom move = 1 0.000156582 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4677 | 0.4677 | 0.4677 | 0.0 | 67.78 Neigh | 0.14271 | 0.14271 | 0.14271 | 0.0 | 20.68 Comm | 0.027642 | 0.027642 | 0.027642 | 0.0 | 4.01 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.05 Other | | 0.05148 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 158 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190315 -823.44117 -823.44117 644.11578 -203.9259 2.5456356 2133.7276 -823.44117 0 1190400 -823.44597 -823.44597 5.4753795 -2.3214914 34.924864 -16.177234 -823.44597 0 1190500 -823.44604 -823.44604 3.7739168 -7.1909345 13.040945 5.4717395 -823.44604 0 1190600 -823.44605 -823.44605 -0.49807482 -0.14225811 -0.16245555 -1.1895108 -823.44605 0 1190700 -823.44605 -823.44605 -0.62466428 -1.3875614 1.103579 -1.5900104 -823.44605 0 1190800 -823.44605 -823.44605 0.0011524855 -0.00032491408 0.0059119969 -0.0021296264 -823.44605 0 1190900 -823.44605 -823.44605 -1.497752e-05 0.00015613373 9.7265572e-05 -0.00029833186 -823.44605 0 1191000 -823.44605 -823.44605 -1.747665e-07 1.6266469e-06 1.4605759e-06 -3.6115223e-06 -823.44605 0 1191079 -823.44605 -823.44605 3.2166966e-08 8.920249e-09 4.2222638e-08 4.5358012e-08 -823.44605 0 Loop time of 1.08939 on 1 procs for 764 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 = -823.441173559 -823.446046345 -823.446046345 Force two-norm initial, final = 2.61081 1.22928e-10 Force max component initial, final = 2.51542 5.3472e-11 Final line search alpha, max atom move = 1 5.3472e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84475 | 0.84475 | 0.84475 | 0.0 | 77.54 Neigh | 0.11154 | 0.11154 | 0.11154 | 0.0 | 10.24 Comm | 0.040116 | 0.040116 | 0.040116 | 0.0 | 3.68 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.06 Other | | 0.09217 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191079 -823.36698 -823.36698 361.67039 -116.49897 14.680827 1186.8293 -823.36698 0 1191100 -823.36839 -823.36839 -89.74873 -182.35967 -75.243103 -11.643419 -823.36839 0 1191200 -823.36854 -823.36854 -3.5277912 -3.9051491 -5.0870044 -1.5912201 -823.36854 0 1191300 -823.36855 -823.36855 0.59700468 4.0381615 -2.4663676 0.21922016 -823.36855 0 1191400 -823.36855 -823.36855 -0.91072498 -3.043264 -0.13456181 0.44565087 -823.36855 0 1191500 -823.36855 -823.36855 0.064302963 0.32810082 -0.31638664 0.18119471 -823.36855 0 1191600 -823.36855 -823.36855 0.025897671 0.015046801 0.042219667 0.020426545 -823.36855 0 1191700 -823.36855 -823.36855 0.0038942753 0.0095635563 -0.003259322 0.0053785917 -823.36855 0 1191800 -823.36855 -823.36855 0.0033888504 0.00240585 0.0040717222 0.0036889791 -823.36855 0 1191900 -823.36855 -823.36855 -0.00019100847 -0.00027723519 -6.7261945e-05 -0.00022852829 -823.36855 0 1192000 -823.36855 -823.36855 -3.1102947e-05 1.2475914e-05 -0.00010683891 1.054155e-06 -823.36855 0 1192012 -823.36855 -823.36855 -6.1314884e-05 -3.7922927e-05 -6.4026448e-05 -8.1995277e-05 -823.36855 0 Loop time of 1.29146 on 1 procs for 933 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 = -823.366977375 -823.368546002 -823.368546002 Force two-norm initial, final = 1.45397 1.32322e-07 Force max component initial, final = 1.39937 9.66792e-08 Final line search alpha, max atom move = 1 9.66792e-08 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 79.65 Neigh | 0.10108 | 0.10108 | 0.10108 | 0.0 | 7.83 Comm | 0.047074 | 0.047074 | 0.047074 | 0.0 | 3.64 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.1136 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192012 -823.34863 -823.34863 123.37848 26.583371 24.663565 318.8885 -823.34863 0 1192100 -823.34874 -823.34874 -6.5574576 -10.96057 -1.552105 -7.1596979 -823.34874 0 1192200 -823.34874 -823.34874 -0.94412974 -1.6495333 -0.67161936 -0.51123658 -823.34874 0 1192300 -823.34874 -823.34874 -0.34525138 -0.45140143 -0.1072686 -0.4770841 -823.34874 0 1192379 -823.34874 -823.34874 0.11368676 -0.26603077 0.24884243 0.35824862 -823.34874 0 Loop time of 0.521797 on 1 procs for 367 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 = -823.348633736 -823.348744907 -823.348744907 Force two-norm initial, final = 0.390555 0.000609723 Force max component initial, final = 0.37603 0.000422446 Final line search alpha, max atom move = 1 0.000422446 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40839 | 0.40839 | 0.40839 | 0.0 | 78.27 Neigh | 0.049067 | 0.049067 | 0.049067 | 0.0 | 9.40 Comm | 0.019094 | 0.019094 | 0.019094 | 0.0 | 3.66 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.06 Other | | 0.04487 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 1192379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192379 -823.38592 -823.38592 -169.23362 53.450207 -17.658335 -543.49274 -823.38592 0 1192400 -823.38622 -823.38622 -45.58028 -22.609628 9.491216 -123.62243 -823.38622 0 1192500 -823.38627 -823.38627 12.244671 -1.8170245 22.990779 15.56026 -823.38627 0 1192600 -823.38627 -823.38627 -0.53125065 -0.81649284 -2.1829345 1.4056754 -823.38627 0 1192700 -823.38627 -823.38627 0.053462622 0.37381948 -0.079299967 -0.13413164 -823.38627 0 1192800 -823.38627 -823.38627 0.031060182 0.055823649 0.049072195 -0.011715297 -823.38627 0 1192900 -823.38627 -823.38627 0.023536908 0.064026033 0.016262506 -0.0096778146 -823.38627 0 1192940 -823.38627 -823.38627 0.049483916 0.05961179 0.060575342 0.028264615 -823.38627 0 Loop time of 0.792835 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.38592272 -823.386273815 -823.386273815 Force two-norm initial, final = 0.666989 0.000136575 Force max component initial, final = 0.6409 7.14292e-05 Final line search alpha, max atom move = 1 7.14292e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62168 | 0.62168 | 0.62168 | 0.0 | 78.41 Neigh | 0.074137 | 0.074137 | 0.074137 | 0.0 | 9.35 Comm | 0.02884 | 0.02884 | 0.02884 | 0.0 | 3.64 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.06757 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 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 : 1192940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192940 -823.4788 -823.4788 -438.51371 126.51875 -20.870586 -1421.1893 -823.4788 0 1193000 -823.48105 -823.48105 -27.334368 35.704407 -84.693959 -33.013553 -823.48105 0 1193100 -823.48111 -823.48111 12.17474 -7.085415 14.644083 28.965551 -823.48111 0 1193200 -823.48111 -823.48111 -0.20830422 1.4353129 -1.1221518 -0.93807373 -823.48111 0 1193300 -823.48111 -823.48111 -0.71672894 -0.56895341 -1.4116763 -0.16955714 -823.48111 0 1193400 -823.48111 -823.48111 -0.16804268 -0.8572535 0.24258127 0.11054419 -823.48111 0 1193500 -823.48111 -823.48111 0.27992785 0.50311615 -0.036414514 0.37308191 -823.48111 0 1193600 -823.48111 -823.48111 -0.03869401 0.052621352 0.11538296 -0.28408634 -823.48111 0 1193700 -823.48111 -823.48111 0.00044107081 0.0021685508 -0.00076614456 -7.9193819e-05 -823.48111 0 1193800 -823.48111 -823.48111 -8.1503815e-05 -9.5361944e-05 -7.8364334e-05 -7.0785166e-05 -823.48111 0 1193900 -823.48111 -823.48111 -3.4233059e-07 -4.2702412e-06 4.1654008e-06 -9.2215129e-07 -823.48111 0 1193985 -823.48111 -823.48111 -7.0113279e-08 -9.1622667e-08 3.52104e-08 -1.5392757e-07 -823.48111 0 Loop time of 1.45382 on 1 procs for 1045 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 = -823.478798328 -823.481111156 -823.481111156 Force two-norm initial, final = 1.73761 2.21517e-10 Force max component initial, final = 1.67583 1.81507e-10 Final line search alpha, max atom move = 1 1.81507e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 79.77 Neigh | 0.11436 | 0.11436 | 0.11436 | 0.0 | 7.87 Comm | 0.052433 | 0.052433 | 0.052433 | 0.0 | 3.61 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.06 Other | | 0.1262 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 126 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 : 1193985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193985 -823.62881 -823.62881 -699.48389 178.33513 -17.80512 -2258.9817 -823.62881 0 1194000 -823.63366 -823.63366 541.22095 493.52495 385.60772 744.53018 -823.63366 0 1194100 -823.63474 -823.63474 -3.9788046 -2.2465798 -8.3505957 -1.3392381 -823.63474 0 1194200 -823.63477 -823.63477 0.084817102 -1.7919032 -1.6064186 3.6527731 -823.63477 0 1194300 -823.63477 -823.63477 -0.25835885 -0.39847714 -0.9475554 0.57095599 -823.63477 0 1194400 -823.63477 -823.63477 -0.10993518 0.18976604 -0.29619086 -0.2233807 -823.63477 0 1194500 -823.63477 -823.63477 -0.30296956 0.1673074 -0.69926165 -0.37695443 -823.63477 0 1194600 -823.63477 -823.63477 0.055186694 0.27267454 0.21486342 -0.32197788 -823.63477 0 1194700 -823.63477 -823.63477 -0.028317264 -0.052899657 -0.011222606 -0.020829528 -823.63477 0 1194800 -823.63477 -823.63477 -0.0024634081 -0.0023639806 -0.0031152922 -0.0019109513 -823.63477 0 1194900 -823.63477 -823.63477 -0.0005494759 -0.00069860276 -0.00039999752 -0.00054982743 -823.63477 0 1195000 -823.63477 -823.63477 7.4998254e-09 1.4908762e-07 1.0790892e-07 -2.3449706e-07 -823.63477 0 1195004 -823.63477 -823.63477 3.138042e-08 -2.3238491e-06 -1.0260871e-06 3.4440774e-06 -823.63477 0 Loop time of 1.43523 on 1 procs for 1019 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 = -823.628813277 -823.634774082 -823.634774082 Force two-norm initial, final = 2.75978 5.30294e-09 Force max component initial, final = 2.66342 4.06067e-09 Final line search alpha, max atom move = 1 4.06067e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1305 | 1.1305 | 1.1305 | 0.0 | 78.77 Neigh | 0.12859 | 0.12859 | 0.12859 | 0.0 | 8.96 Comm | 0.052227 | 0.052227 | 0.052227 | 0.0 | 3.64 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.06 Other | | 0.1228 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59357 ave 59357 max 59357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59357 Ave neighs/atom = 511.698 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195004 -823.83836 -823.83836 -960.0171 251.41013 -47.52873 -3083.9327 -823.83836 0 1195100 -823.84954 -823.84954 69.240099 26.890217 193.01466 -12.184581 -823.84954 0 1195200 -823.8497 -823.8497 -0.086107812 -1.8827848 1.5055593 0.11890202 -823.8497 0 1195300 -823.8497 -823.8497 -2.526132 0.28743452 -3.4932676 -4.3725628 -823.8497 0 1195400 -823.8497 -823.8497 -0.040539826 -0.037274424 -0.025392717 -0.058952336 -823.8497 0 1195500 -823.8497 -823.8497 0.13343563 0.1065615 0.15563056 0.13811481 -823.8497 0 1195600 -823.8497 -823.8497 0.001643887 0.0033643884 0.011077236 -0.0095099629 -823.8497 0 1195700 -823.8497 -823.8497 5.7081524e-05 0.00063203317 -0.00094030151 0.00047951291 -823.8497 0 1195764 -823.8497 -823.8497 3.173448e-06 2.7968405e-05 -3.4181766e-05 1.5733705e-05 -823.8497 0 Loop time of 1.11735 on 1 procs for 760 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 = -823.83835919 -823.849700673 -823.849700673 Force two-norm initial, final = 3.76902 5.80359e-08 Force max component initial, final = 3.63538 4.02847e-08 Final line search alpha, max atom move = 1 4.02847e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84206 | 0.84206 | 0.84206 | 0.0 | 75.36 Neigh | 0.13974 | 0.13974 | 0.13974 | 0.0 | 12.51 Comm | 0.04287 | 0.04287 | 0.04287 | 0.0 | 3.84 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.09193 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 154 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195764 -824.11038 -824.11038 -1204.2087 300.86958 -42.492952 -3871.0028 -824.11038 0 1195800 -824.12742 -824.12742 189.35908 -415.49739 620.469 363.10564 -824.12742 0 1195900 -824.12873 -824.12873 14.205594 -0.9056083 31.409019 12.113371 -824.12873 0 1196000 -824.12878 -824.12878 4.9440583 24.783941 3.0263621 -12.978128 -824.12878 0 1196100 -824.12878 -824.12878 1.1727648 2.4057962 0.55879386 0.55370418 -824.12878 0 1196200 -824.12878 -824.12878 0.050747924 -0.019392474 0.095482987 0.076153259 -824.12878 0 1196300 -824.12878 -824.12878 0.025212983 0.05278161 0.022729771 0.00012756699 -824.12878 0 1196400 -824.12878 -824.12878 0.056201675 0.084221508 -0.035612884 0.1199964 -824.12878 0 1196500 -824.12878 -824.12878 0.00023182562 -0.00045318212 0.0029281187 -0.0017794598 -824.12878 0 1196576 -824.12878 -824.12878 -3.243027e-06 -6.386651e-05 -0.00016112081 0.00021525824 -824.12878 0 Loop time of 1.22504 on 1 procs for 812 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 = -824.110380418 -824.12878334 -824.12878334 Force two-norm initial, final = 4.73173 6.16853e-07 Force max component initial, final = 4.56202 2.53684e-07 Final line search alpha, max atom move = 1 2.53684e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90198 | 0.90198 | 0.90198 | 0.0 | 73.63 Neigh | 0.17818 | 0.17818 | 0.17818 | 0.0 | 14.54 Comm | 0.045459 | 0.045459 | 0.045459 | 0.0 | 3.71 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.06 Other | | 0.09858 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 178 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 : 1196576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196576 -824.44782 -824.44782 -1488.212 289.8998 -63.331852 -4691.204 -824.44782 0 1196600 -824.47166 -824.47166 -128.86253 -162.53172 -174.9648 -49.091057 -824.47166 0 1196700 -824.47517 -824.47517 -36.516404 -45.867769 -45.534238 -18.147204 -824.47517 0 1196800 -824.47523 -824.47523 1.5061756 3.5972792 0.78192045 0.13932717 -824.47523 0 1196900 -824.47523 -824.47523 0.60914515 -0.10439847 -0.36997475 2.3018087 -824.47523 0 1197000 -824.47523 -824.47523 -0.1985083 0.60281073 -0.70755608 -0.49077954 -824.47523 0 1197100 -824.47523 -824.47523 0.60313271 0.2699301 0.72347223 0.8159958 -824.47523 0 1197200 -824.47523 -824.47523 -0.16749889 -0.4829163 0.095700608 -0.11528097 -824.47523 0 1197246 -824.47523 -824.47523 -0.026306428 -0.11837884 0.16819658 -0.12873702 -824.47523 0 Loop time of 0.994283 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 = -824.447824109 -824.475233652 -824.475233652 Force two-norm initial, final = 5.7275 0.000350639 Force max component initial, final = 5.52684 0.000198087 Final line search alpha, max atom move = 1 0.000198087 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.743 | 0.743 | 0.743 | 0.0 | 74.73 Neigh | 0.13193 | 0.13193 | 0.13193 | 0.0 | 13.27 Comm | 0.037594 | 0.037594 | 0.037594 | 0.0 | 3.78 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.06 Other | | 0.08103 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197246 -824.85369 -824.85369 -1741.7787 282.71634 -52.754905 -5455.2977 -824.85369 0 1197300 -824.88964 -824.88964 -179.09016 -468.23008 -445.86559 376.82518 -824.88964 0 1197400 -824.89163 -824.89163 -12.017891 28.773404 -28.374595 -36.452482 -824.89163 0 1197500 -824.89166 -824.89166 0.78868658 42.528904 -23.062219 -17.100625 -824.89166 0 1197600 -824.89167 -824.89167 16.367295 1.8432037 20.670603 26.588077 -824.89167 0 1197700 -824.89167 -824.89167 0.70020276 0.75025274 0.34191145 1.0084441 -824.89167 0 1197800 -824.89167 -824.89167 0.062304928 0.088424265 -0.19100163 0.28949215 -824.89167 0 1197900 -824.89167 -824.89167 0.18454326 -0.40670695 0.25762385 0.70271287 -824.89167 0 1198000 -824.89167 -824.89167 -0.0076409135 0.012614831 -0.0068572 -0.028680372 -824.89167 0 1198100 -824.89167 -824.89167 -0.00010987414 3.1767885e-05 0.00092700692 -0.0012883972 -824.89167 0 1198200 -824.89167 -824.89167 -1.5593483e-05 4.9603297e-06 -1.2754756e-05 -3.8986023e-05 -824.89167 0 1198300 -824.89167 -824.89167 -8.8333657e-09 4.1023842e-08 -1.1460171e-07 4.7077775e-08 -824.89167 0 1198400 -824.89167 -824.89167 8.1813367e-08 -5.955798e-08 2.8047333e-07 2.4524749e-08 -824.89167 0 1198444 -824.89167 -824.89167 -1.3226727e-08 -9.5141231e-09 -1.330207e-08 -1.6863989e-08 -824.89167 0 Loop time of 1.75792 on 1 procs for 1198 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 = -824.85368727 -824.891670777 -824.891670777 Force two-norm initial, final = 6.65825 3.07843e-11 Force max component initial, final = 6.4245 1.98602e-11 Final line search alpha, max atom move = 1 1.98602e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.337 | 1.337 | 1.337 | 0.0 | 76.06 Neigh | 0.20688 | 0.20688 | 0.20688 | 0.0 | 11.77 Comm | 0.065721 | 0.065721 | 0.065721 | 0.0 | 3.74 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010407 | 0.0010407 | 0.0010407 | 0.0 | 0.06 Other | | 0.1471 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59421 ave 59421 max 59421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59421 Ave neighs/atom = 512.25 Neighbor list builds = 228 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198444 -825.32963 -825.32963 -2004.1255 213.17235 -50.409574 -6175.1394 -825.32963 0 1198500 -825.3768 -825.3768 -34.143711 -152.09227 96.943522 -47.282384 -825.3768 0 1198600 -825.37929 -825.37929 -41.333095 -196.51099 -41.485643 113.99735 -825.37929 0 1198700 -825.3794 -825.3794 -0.045646439 2.7999266 13.018621 -15.955487 -825.3794 0 1198800 -825.37941 -825.37941 0.81280541 0.62729055 0.99066871 0.82045697 -825.37941 0 1198900 -825.37941 -825.37941 -0.56984715 -0.70887772 0.7413089 -1.7419726 -825.37941 0 1199000 -825.37941 -825.37941 0.12867782 0.15412713 -0.023998128 0.25590446 -825.37941 0 1199100 -825.37941 -825.37941 -0.14415907 -0.07959357 -0.051124955 -0.30175867 -825.37941 0 1199200 -825.37941 -825.37941 0.005594604 -0.013223296 0.021987525 0.0080195829 -825.37941 0 1199300 -825.37941 -825.37941 0.014375872 0.025351768 0.028824833 -0.011048984 -825.37941 0 1199400 -825.37941 -825.37941 0.00045153597 0.00081291101 0.0019323678 -0.0013906709 -825.37941 0 1199500 -825.37941 -825.37941 8.5819338e-07 4.2608384e-06 -4.4979695e-06 2.8117112e-06 -825.37941 0 1199587 -825.37941 -825.37941 -2.6735245e-08 -3.852595e-08 5.6377256e-09 -4.731751e-08 -825.37941 0 Loop time of 1.68793 on 1 procs for 1143 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 = -825.329630648 -825.379405879 -825.379405879 Force two-norm initial, final = 7.53342 9.45639e-11 Force max component initial, final = 7.26887 5.56992e-11 Final line search alpha, max atom move = 1 5.56992e-11 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 76.07 Neigh | 0.20109 | 0.20109 | 0.20109 | 0.0 | 11.91 Comm | 0.061694 | 0.061694 | 0.061694 | 0.0 | 3.66 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.06 Other | | 0.14 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 206 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199587 -825.87474 -825.87474 -2206.403 151.34227 7.4096907 -6777.9609 -825.87474 0 1199600 -825.92356 -825.92356 -312.58445 -243.9214 -265.07785 -428.7541 -825.92356 0 1199700 -825.93569 -825.93569 -17.500518 6.4056424 -6.5755346 -52.33166 -825.93569 0 1199800 -825.93615 -825.93615 -1.4079156 -1.4351118 -2.4943545 -0.29428037 -825.93615 0 1199900 -825.93616 -825.93616 -2.7632651 -9.53936 0.24099302 1.0085716 -825.93616 0 1200000 -825.93616 -825.93616 -0.5793943 -0.65737768 -0.015133225 -1.065672 -825.93616 0 1200100 -825.93616 -825.93616 -0.53369035 -0.15176477 -0.43191511 -1.0173912 -825.93616 0 1200200 -825.93616 -825.93616 -0.16818522 0.042972229 -0.37369444 -0.17383343 -825.93616 0 1200300 -825.93616 -825.93616 -0.37785467 -0.072290405 -0.69993609 -0.36133752 -825.93616 0 1200400 -825.93616 -825.93616 0.08892558 0.080435563 0.038950062 0.14739111 -825.93616 0 1200500 -825.93616 -825.93616 0.05886047 -0.018592534 0.091598878 0.10357507 -825.93616 0 1200600 -825.93616 -825.93616 0.045850249 0.057817282 0.059277267 0.020456198 -825.93616 0 1200700 -825.93616 -825.93616 4.5589564e-06 -8.7806365e-06 1.5671069e-05 6.7864363e-06 -825.93616 0 1200757 -825.93616 -825.93616 -4.6372116e-08 7.8961072e-08 4.4933748e-08 -2.6301117e-07 -825.93616 0 Loop time of 1.69911 on 1 procs for 1170 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 = -825.874735152 -825.936163661 -825.936163661 Force two-norm initial, final = 8.27003 6.82268e-10 Force max component initial, final = 7.97429 3.09444e-10 Final line search alpha, max atom move = 1 3.09444e-10 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3136 | 1.3136 | 1.3136 | 0.0 | 77.31 Neigh | 0.18075 | 0.18075 | 0.18075 | 0.0 | 10.64 Comm | 0.062104 | 0.062104 | 0.062104 | 0.0 | 3.66 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.06 Other | | 0.1414 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200757 -826.47892 -826.47892 -2421.3719 -37.124017 22.347793 -7249.3394 -826.47892 0 1200800 -826.54742 -826.54742 74.232914 70.551973 9.0620341 143.08473 -826.54742 0 1200900 -826.55065 -826.55065 -43.668639 -60.633822 2.3392304 -72.711326 -826.55065 0 1201000 -826.5507 -826.5507 4.7082044 2.7944036 8.7739805 2.5562292 -826.5507 0 1201100 -826.55071 -826.55071 8.9984591 9.0116582 12.723161 5.260558 -826.55071 0 1201200 -826.55072 -826.55072 -1.4650814 -0.82246877 -0.99518756 -2.5775877 -826.55072 0 1201300 -826.55072 -826.55072 -0.038332082 -0.0418363 -0.040719678 -0.032440269 -826.55072 0 1201400 -826.55072 -826.55072 -0.016610505 -0.0060934223 -0.024974005 -0.018764087 -826.55072 0 1201500 -826.55072 -826.55072 1.2548356e-05 2.1930036e-05 3.0126411e-05 -1.4411379e-05 -826.55072 0 1201576 -826.55072 -826.55072 1.2240215e-06 1.1373728e-06 9.4921244e-07 1.5854793e-06 -826.55072 0 Loop time of 1.24985 on 1 procs for 819 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 = -826.478920852 -826.550716018 -826.550716018 Force two-norm initial, final = 8.84527 2.56693e-09 Force max component initial, final = 8.52408 1.86437e-09 Final line search alpha, max atom move = 1 1.86437e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92004 | 0.92004 | 0.92004 | 0.0 | 73.61 Neigh | 0.18228 | 0.18228 | 0.18228 | 0.0 | 14.58 Comm | 0.047137 | 0.047137 | 0.047137 | 0.0 | 3.77 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.05 Other | | 0.09955 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 200 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201576 -827.12197 -827.12197 -2497.2103 -262.30743 146.26477 -7375.5882 -827.12197 0 1201600 -827.19111 -827.19111 -80.43604 134.80872 -361.63534 -14.481498 -827.19111 0 1201700 -827.19774 -827.19774 59.897044 152.52281 54.246327 -27.078001 -827.19774 0 1201800 -827.19793 -827.19793 5.8421511 -11.696461 21.202386 8.0205283 -827.19793 0 1201900 -827.19794 -827.19794 0.18502594 14.170922 -10.663691 -2.9521531 -827.19794 0 1202000 -827.19794 -827.19794 -2.7186827 -6.4569098 0.30973581 -2.0088741 -827.19794 0 1202100 -827.19794 -827.19794 1.3140402 1.8594656 0.97168071 1.1109744 -827.19794 0 1202200 -827.19794 -827.19794 -0.075492072 -0.04361016 -0.12199802 -0.060868031 -827.19794 0 1202300 -827.19794 -827.19794 0.00051005441 0.0014193518 0.00063637731 -0.00052556588 -827.19794 0 1202400 -827.19794 -827.19794 -6.768665e-07 -1.0717795e-05 3.6070205e-06 5.0801748e-06 -827.19794 0 1202500 -827.19794 -827.19794 -2.1293977e-07 -2.9431401e-08 -3.1947617e-07 -2.8991175e-07 -827.19794 0 1202573 -827.19794 -827.19794 -1.0806246e-09 -1.0230309e-08 6.7548569e-10 6.31295e-09 -827.19794 0 Loop time of 1.57323 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.121974422 -827.19794354 -827.19794354 Force two-norm initial, final = 9.0133 1.6843e-11 Force max component initial, final = 8.66732 1.20134e-11 Final line search alpha, max atom move = 1 1.20134e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.119 | 1.119 | 1.119 | 0.0 | 71.13 Neigh | 0.27094 | 0.27094 | 0.27094 | 0.0 | 17.22 Comm | 0.060795 | 0.060795 | 0.060795 | 0.0 | 3.86 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.05 Other | | 0.1214 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 297 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202573 -827.76213 -827.76213 -2436.0747 -561.1345 312.17918 -7059.2686 -827.76213 0 1202600 -827.82539 -827.82539 -44.005313 -24.335951 9.189731 -116.86972 -827.82539 0 1202700 -827.83294 -827.83294 -2.3064673 -7.1154574 4.1358914 -3.9398359 -827.83294 0 1202800 -827.83298 -827.83298 -5.0665207 12.598613 -25.23532 -2.5628547 -827.83298 0 1202900 -827.83299 -827.83299 -5.1767556 27.012286 -27.935749 -14.606803 -827.83299 0 1203000 -827.83299 -827.83299 0.016796445 -0.054379825 0.034740279 0.070028883 -827.83299 0 1203093 -827.83299 -827.83299 0.0017892844 0.0018743593 0.0010921598 0.002401334 -827.83299 0 Loop time of 0.837114 on 1 procs for 520 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 = -827.762128307 -827.832993914 -827.832993914 Force two-norm initial, final = 8.65898 4.58788e-06 Force max component initial, final = 8.29067 2.82048e-06 Final line search alpha, max atom move = 1 2.82048e-06 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58572 | 0.58572 | 0.58572 | 0.0 | 69.97 Neigh | 0.155 | 0.155 | 0.155 | 0.0 | 18.52 Comm | 0.032398 | 0.032398 | 0.032398 | 0.0 | 3.87 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.05 Other | | 0.06345 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 170 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203093 -828.33537 -828.33537 -2158.2567 -924.32428 577.60057 -6128.0465 -828.33537 0 1203100 -828.3712 -828.3712 -11.238399 -137.13229 -352.17862 455.59571 -828.3712 0 1203200 -828.38815 -828.38815 5.7296828 -16.498269 8.2489965 25.438321 -828.38815 0 1203300 -828.38843 -828.38843 -0.97361027 -0.21783441 0.37555873 -3.0785551 -828.38843 0 1203400 -828.38844 -828.38844 2.0099201 7.4396933 -3.379926 1.9699931 -828.38844 0 1203500 -828.38844 -828.38844 -0.28430327 0.22349645 -0.38122565 -0.69518062 -828.38844 0 1203600 -828.38844 -828.38844 1.0552432 0.63811905 1.0161357 1.5114748 -828.38844 0 1203700 -828.38844 -828.38844 -0.18082371 -0.031663758 -0.14457197 -0.36623541 -828.38844 0 1203800 -828.38844 -828.38844 -0.045147183 -0.27684733 -0.1278912 0.26929698 -828.38844 0 1203900 -828.38844 -828.38844 0.0062902947 0.019120489 0.00016027619 -0.00040988088 -828.38844 0 1204000 -828.38844 -828.38844 5.172745e-06 1.2858203e-05 6.9323979e-06 -4.2723655e-06 -828.38844 0 1204058 -828.38844 -828.38844 2.4730044e-06 6.4639903e-06 2.7249782e-06 -1.7699553e-06 -828.38844 0 Loop time of 1.44851 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.335370331 -828.388442356 -828.388442356 Force two-norm initial, final = 7.59907 8.91221e-09 Force max component initial, final = 7.19301 7.58345e-09 Final line search alpha, max atom move = 1 7.58345e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0909 | 1.0909 | 1.0909 | 0.0 | 75.31 Neigh | 0.18458 | 0.18458 | 0.18458 | 0.0 | 12.74 Comm | 0.053875 | 0.053875 | 0.053875 | 0.0 | 3.72 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.06 Other | | 0.1181 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 203 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204058 -828.75849 -828.75849 -1544.6717 -1237.7608 939.76836 -4336.0228 -828.75849 0 1204100 -828.784 -828.784 105.22704 57.720673 117.65852 140.30192 -828.784 0 1204200 -828.78524 -828.78524 30.026563 99.647362 -52.702932 43.135261 -828.78524 0 1204300 -828.78531 -828.78531 -0.34022072 1.2772816 -2.3496482 0.051704417 -828.78531 0 1204400 -828.78532 -828.78532 2.6422471 5.3767802 0.64878795 1.9011731 -828.78532 0 1204500 -828.78532 -828.78532 0.47432892 0.22661409 1.7558971 -0.55952445 -828.78532 0 1204600 -828.78532 -828.78532 -0.0004558461 0.0034899598 0.0027900109 -0.007647509 -828.78532 0 1204700 -828.78532 -828.78532 -0.00020464316 -0.00022379523 -0.00027303839 -0.00011709585 -828.78532 0 1204800 -828.78532 -828.78532 1.6267564e-07 2.087402e-07 8.2614929e-08 1.9667181e-07 -828.78532 0 1204900 -828.78532 -828.78532 1.7954295e-08 -2.0247102e-08 3.3987361e-08 4.0122627e-08 -828.78532 0 1204984 -828.78532 -828.78532 -7.5037745e-09 -2.2947063e-09 -4.8288982e-09 -1.5387719e-08 -828.78532 0 Loop time of 1.36572 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.758486538 -828.785317341 -828.785317341 Force two-norm initial, final = 5.61305 2.11727e-11 Force max component initial, final = 5.08721 1.80551e-11 Final line search alpha, max atom move = 1 1.80551e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 76.22 Neigh | 0.16132 | 0.16132 | 0.16132 | 0.0 | 11.81 Comm | 0.050287 | 0.050287 | 0.050287 | 0.0 | 3.68 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.06 Other | | 0.1122 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 177 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204984 -828.96212 -828.96212 -824.79786 -1578.6964 1253.1071 -2148.8042 -828.96212 0 1205000 -828.96688 -828.96688 220.44002 90.745887 750.19696 -179.62277 -828.96688 0 1205100 -828.96812 -828.96812 85.225897 26.125288 122.08877 107.46363 -828.96812 0 1205200 -828.96818 -828.96818 0.0086575966 -3.6856939 -3.257598 6.9692647 -828.96818 0 1205300 -828.96818 -828.96818 0.33088288 -0.78749844 1.1768801 0.603267 -828.96818 0 1205355 -828.96818 -828.96818 0.043677029 0.011569139 -0.092805338 0.21226729 -828.96818 0 Loop time of 0.642912 on 1 procs for 371 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 = -828.962115575 -828.968181936 -828.968181936 Force two-norm initial, final = 3.52874 0.000493979 Force max component initial, final = 2.52028 0.000248971 Final line search alpha, max atom move = 1 0.000248971 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41797 | 0.41797 | 0.41797 | 0.0 | 65.01 Neigh | 0.15233 | 0.15233 | 0.15233 | 0.0 | 23.69 Comm | 0.026153 | 0.026153 | 0.026153 | 0.0 | 4.07 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.05 Other | | 0.04606 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205355 -828.93346 -828.93346 141.90653 -1585.5506 1562.4014 448.86889 -828.93346 0 1205400 -828.93411 -828.93411 0.78878278 6.8841461 -4.4803189 -0.037478887 -828.93411 0 1205500 -828.93412 -828.93412 0.4729748 0.49178506 0.49109761 0.43604173 -828.93412 0 1205600 -828.93412 -828.93412 -0.022136138 -0.049692896 -0.095500572 0.078785054 -828.93412 0 1205622 -828.93412 -828.93412 -0.0026156876 0.03789322 -0.01756394 -0.028176343 -828.93412 0 Loop time of 0.402458 on 1 procs for 267 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 = -828.933464358 -828.934122811 -828.934122811 Force two-norm initial, final = 2.66753 6.74644e-05 Force max component initial, final = 1.85936 4.44482e-05 Final line search alpha, max atom move = 1 4.44482e-05 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29828 | 0.29828 | 0.29828 | 0.0 | 74.12 Neigh | 0.056046 | 0.056046 | 0.056046 | 0.0 | 13.93 Comm | 0.015251 | 0.015251 | 0.015251 | 0.0 | 3.79 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.06 Other | | 0.03257 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1205622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205622 -828.72619 -828.72619 859.69525 -1543.2969 1684.7015 2437.6812 -828.72619 0 1205700 -828.7338 -828.7338 -112.2753 -218.09505 -12.452091 -106.27876 -828.7338 0 1205800 -828.73401 -828.73401 -3.5674981 1.6033354 -1.4428289 -10.863001 -828.73401 0 1205900 -828.73401 -828.73401 -0.33170333 0.3108998 -0.51274575 -0.79326405 -828.73401 0 1206000 -828.73401 -828.73401 -2.1378468 -2.2228817 -3.0625076 -1.1281511 -828.73401 0 1206100 -828.73401 -828.73401 -0.23009995 -0.34575978 -0.37588272 0.031342662 -828.73401 0 1206200 -828.73401 -828.73401 0.12597441 -0.045391436 -0.33791733 0.761232 -828.73401 0 1206300 -828.73401 -828.73401 -0.038811899 -0.069678587 -0.0068232502 -0.03993386 -828.73401 0 1206400 -828.73401 -828.73401 0.019309003 0.067430287 0.027753789 -0.037257067 -828.73401 0 1206500 -828.73401 -828.73401 0.0015109442 0.0014814931 0.0021932439 0.00085809552 -828.73401 0 1206600 -828.73401 -828.73401 2.5491154e-05 3.1200451e-06 -4.1640627e-05 0.00011499404 -828.73401 0 1206700 -828.73401 -828.73401 -2.2227563e-07 1.6155786e-06 2.0113213e-06 -4.2937268e-06 -828.73401 0 1206708 -828.73401 -828.73401 -3.3752995e-05 0.00020953651 -0.00028392561 -2.6869888e-05 -828.73401 0 Loop time of 1.56288 on 1 procs for 1086 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 = -828.726188619 -828.734011602 -828.734011602 Force two-norm initial, final = 4.01107 4.17487e-07 Force max component initial, final = 2.85872 3.32956e-07 Final line search alpha, max atom move = 1 3.32956e-07 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2176 | 1.2176 | 1.2176 | 0.0 | 77.91 Neigh | 0.15393 | 0.15393 | 0.15393 | 0.0 | 9.85 Comm | 0.057161 | 0.057161 | 0.057161 | 0.0 | 3.66 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.06 Other | | 0.1331 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 170 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206708 -828.42435 -828.42435 1314.3601 -1366.5103 1660.2907 3649.3001 -828.42435 0 1206800 -828.44046 -828.44046 34.22474 33.081693 35.351408 34.241119 -828.44046 0 1206900 -828.44067 -828.44067 3.4554869 13.433818 5.0028986 -8.0702561 -828.44067 0 1207000 -828.44067 -828.44067 -0.043594057 -0.18593023 -0.45469173 0.50983979 -828.44067 0 1207100 -828.44067 -828.44067 1.3520838 2.3784273 0.49541716 1.182407 -828.44067 0 1207200 -828.44067 -828.44067 -0.47971862 -0.52949373 -0.32332539 -0.58633675 -828.44067 0 1207300 -828.44067 -828.44067 -0.10154782 -0.4446681 -0.1029856 0.24301025 -828.44067 0 1207400 -828.44067 -828.44067 -0.043793777 -0.063907041 -0.011949671 -0.055524618 -828.44067 0 1207500 -828.44067 -828.44067 0.00053295806 -0.00016847783 -0.013588162 0.015355514 -828.44067 0 1207600 -828.44067 -828.44067 5.4586903e-05 -8.3645253e-05 -0.0011263371 0.0013737431 -828.44067 0 1207700 -828.44067 -828.44067 1.0948002e-06 7.7432555e-06 -2.6656977e-06 -1.7931571e-06 -828.44067 0 1207800 -828.44067 -828.44067 -2.4397517e-07 8.1641098e-07 -6.9690098e-07 -8.5143552e-07 -828.44067 0 1207900 -828.44067 -828.44067 2.9440908e-08 -2.9433605e-07 2.1436842e-07 1.6829035e-07 -828.44067 0 1208000 -828.44067 -828.44067 -4.5642372e-09 -3.4803099e-08 6.7011138e-09 1.4409274e-08 -828.44067 0 1208035 -828.44067 -828.44067 2.807078e-09 -8.598906e-09 1.2545855e-08 4.4742847e-09 -828.44067 0 Loop time of 1.87277 on 1 procs for 1327 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 = -828.424350034 -828.440670677 -828.440670677 Force two-norm initial, final = 5.12833 1.9639e-11 Force max component initial, final = 4.28027 1.47165e-11 Final line search alpha, max atom move = 1 1.47165e-11 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 79.35 Neigh | 0.15761 | 0.15761 | 0.15761 | 0.0 | 8.42 Comm | 0.067836 | 0.067836 | 0.067836 | 0.0 | 3.62 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.06 Other | | 0.1599 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 174 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 : 1208035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208035 -828.10002 -828.10002 1449.5548 -1163.8653 1482.7892 4029.7406 -828.10002 0 1208100 -828.11889 -828.11889 -226.25296 -133.11513 -131.70416 -413.93959 -828.11889 0 1208200 -828.11951 -828.11951 -14.586536 -6.7133206 -16.747878 -20.298409 -828.11951 0 1208300 -828.11952 -828.11952 -0.653875 -1.9947043 -1.2900283 1.3231075 -828.11952 0 1208400 -828.11952 -828.11952 -1.3255393 -2.0635296 -1.1973847 -0.71570352 -828.11952 0 1208500 -828.11952 -828.11952 -0.3818621 -0.66350479 -0.18252155 -0.29955995 -828.11952 0 1208600 -828.11952 -828.11952 -0.00013789244 -0.0033699956 -0.00021989837 0.0031762166 -828.11952 0 1208700 -828.11952 -828.11952 6.4541581e-06 -1.5843307e-05 4.196684e-06 3.1009097e-05 -828.11952 0 1208800 -828.11952 -828.11952 -4.8278325e-07 1.4500504e-06 1.0368253e-06 -3.9352255e-06 -828.11952 0 1208824 -828.11952 -828.11952 5.0317408e-09 7.3238912e-09 9.6559263e-09 -1.884595e-09 -828.11952 0 Loop time of 1.20338 on 1 procs for 789 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 = -828.100024819 -828.119519228 -828.119519228 Force two-norm initial, final = 5.40388 3.15308e-11 Force max component initial, final = 4.72761 1.13301e-11 Final line search alpha, max atom move = 1 1.13301e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88365 | 0.88365 | 0.88365 | 0.0 | 73.43 Neigh | 0.17967 | 0.17967 | 0.17967 | 0.0 | 14.93 Comm | 0.04342 | 0.04342 | 0.04342 | 0.0 | 3.61 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.0958 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1208824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208824 -827.79831 -827.79831 1387.9382 -946.80824 1243.0696 3867.5533 -827.79831 0 1208900 -827.8155 -827.8155 -75.799215 -56.238284 -132.12503 -39.034331 -827.8155 0 1209000 -827.81579 -827.81579 -17.80996 -4.7509951 -40.61578 -8.0631056 -827.81579 0 1209100 -827.81579 -827.81579 5.4339613 -2.2499068 -4.8552806 23.407071 -827.81579 0 1209200 -827.8158 -827.8158 -0.52120269 -0.95685678 -0.34567486 -0.26107642 -827.8158 0 1209300 -827.8158 -827.8158 0.43796252 0.54085235 0.46978019 0.30325503 -827.8158 0 1209349 -827.8158 -827.8158 -0.047269734 -0.051940255 -0.13030919 0.040440239 -827.8158 0 Loop time of 0.846656 on 1 procs for 525 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 = -827.798306154 -827.815796023 -827.815796023 Force two-norm initial, final = 5.07132 0.000233426 Force max component initial, final = 4.53856 0.000152947 Final line search alpha, max atom move = 1 0.000152947 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58674 | 0.58674 | 0.58674 | 0.0 | 69.30 Neigh | 0.16226 | 0.16226 | 0.16226 | 0.0 | 19.17 Comm | 0.033158 | 0.033158 | 0.033158 | 0.0 | 3.92 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.05 Other | | 0.06393 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 179 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209349 -827.54377 -827.54377 1176.6776 -740.60909 989.03589 3281.6061 -827.54377 0 1209400 -827.55603 -827.55603 -226.4077 -348.14413 -250.00055 -81.078426 -827.55603 0 1209500 -827.55646 -827.55646 8.1896985 1.7246426 7.2641429 15.58031 -827.55646 0 1209600 -827.55647 -827.55647 0.1031818 0.85792041 1.1166078 -1.6649828 -827.55647 0 1209700 -827.55647 -827.55647 -3.822814 -1.4668563 -4.1843053 -5.8172804 -827.55647 0 1209800 -827.55647 -827.55647 -0.93679259 -1.3336944 -1.6291794 0.15249603 -827.55647 0 1209900 -827.55647 -827.55647 -0.48455589 -0.46333862 0.36552298 -1.355852 -827.55647 0 1210000 -827.55647 -827.55647 -0.17810198 -0.41804314 -0.43413729 0.3178745 -827.55647 0 1210100 -827.55647 -827.55647 0.0026777064 -0.24516868 0.064624989 0.18857681 -827.55647 0 1210200 -827.55647 -827.55647 -0.010722191 -0.01147265 -0.015127508 -0.0055664152 -827.55647 0 1210300 -827.55647 -827.55647 -0.00023865735 -0.00059668454 7.5864982e-05 -0.0001951525 -827.55647 0 1210400 -827.55647 -827.55647 -5.3654103e-05 -9.8907971e-05 -6.3335408e-05 1.281069e-06 -827.55647 0 1210500 -827.55647 -827.55647 -4.9124756e-08 -5.769052e-08 8.9222505e-08 -1.7890625e-07 -827.55647 0 1210504 -827.55647 -827.55647 2.1900191e-07 1.4705299e-07 3.7061054e-07 1.3934219e-07 -827.55647 0 Loop time of 1.64768 on 1 procs for 1155 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 = -827.543774005 -827.556469231 -827.556469231 Force two-norm initial, final = 4.26709 5.12463e-10 Force max component initial, final = 3.85196 4.35104e-10 Final line search alpha, max atom move = 1 4.35104e-10 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.29 | 1.29 | 1.29 | 0.0 | 78.29 Neigh | 0.15722 | 0.15722 | 0.15722 | 0.0 | 9.54 Comm | 0.059822 | 0.059822 | 0.059822 | 0.0 | 3.63 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.1395 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 173 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 : 1210504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210504 -827.34979 -827.34979 919.90417 -507.40793 738.98973 2528.1307 -827.34979 0 1210600 -827.35732 -827.35732 0.48945228 9.3770663 34.616872 -42.525581 -827.35732 0 1210700 -827.35735 -827.35735 0.81095678 0.78005808 1.8157128 -0.16290058 -827.35735 0 1210800 -827.35735 -827.35735 -0.052920146 2.6773854 -1.7639268 -1.0722191 -827.35735 0 1210900 -827.35735 -827.35735 0.35151816 1.1518983 0.3933619 -0.49070572 -827.35735 0 1211000 -827.35735 -827.35735 -0.032279645 0.3288262 -0.27219102 -0.15347411 -827.35735 0 1211100 -827.35735 -827.35735 0.0021976504 -0.034866886 0.030748639 0.010711198 -827.35735 0 1211200 -827.35735 -827.35735 -0.044374635 0.0027413024 -0.076443491 -0.059421718 -827.35735 0 1211232 -827.35735 -827.35735 -0.06351531 -0.085745118 -0.04250747 -0.062293341 -827.35735 0 Loop time of 1.06518 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 = -827.34978857 -827.357348398 -827.357348398 Force two-norm initial, final = 3.26491 0.000135024 Force max component initial, final = 2.9682 0.000100693 Final line search alpha, max atom move = 1 0.000100693 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81246 | 0.81246 | 0.81246 | 0.0 | 76.27 Neigh | 0.12443 | 0.12443 | 0.12443 | 0.0 | 11.68 Comm | 0.03962 | 0.03962 | 0.03962 | 0.0 | 3.72 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.06 Other | | 0.08794 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 137 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 : 1211232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211232 -827.22252 -827.22252 570.75919 -397.81694 459.14595 1650.9486 -827.22252 0 1211300 -827.22571 -827.22571 92.3498 110.13809 -26.28665 193.19797 -827.22571 0 1211400 -827.22579 -827.22579 -4.3113977 -1.5377736 -1.4671524 -9.9292671 -827.22579 0 1211500 -827.22579 -827.22579 0.43550868 0.097569069 0.63464053 0.57431644 -827.22579 0 1211600 -827.22579 -827.22579 -0.17419355 -0.1392068 -0.1826636 -0.20071024 -827.22579 0 1211700 -827.22579 -827.22579 0.035310288 -0.11695557 -0.05356977 0.27645621 -827.22579 0 1211800 -827.22579 -827.22579 -0.00077256087 -0.00089158274 0.0013297462 -0.002755846 -827.22579 0 1211900 -827.22579 -827.22579 4.762545e-05 0.0006929652 0.00085223099 -0.0014023198 -827.22579 0 Loop time of 0.980647 on 1 procs for 668 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 = -827.22251738 -827.225794206 -827.225794206 Force two-norm initial, final = 2.141 2.14889e-06 Force max component initial, final = 1.93867 1.64668e-06 Final line search alpha, max atom move = 1 1.64668e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74723 | 0.74723 | 0.74723 | 0.0 | 76.20 Neigh | 0.11414 | 0.11414 | 0.11414 | 0.0 | 11.64 Comm | 0.036693 | 0.036693 | 0.036693 | 0.0 | 3.74 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.06 Other | | 0.0819 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 125 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 : 1211900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211900 -827.16519 -827.16519 282.10772 -130.37596 211.09049 765.60862 -827.16519 0 1212000 -827.16589 -827.16589 3.3968513 8.9919167 -21.487757 22.686394 -827.16589 0 1212100 -827.16589 -827.16589 0.72836803 0.25009476 -1.3144394 3.2494487 -827.16589 0 1212200 -827.16589 -827.16589 -0.88145331 -0.70193359 0.61361237 -2.5560387 -827.16589 0 1212300 -827.16589 -827.16589 -0.28051991 -0.26239819 -0.24702544 -0.33213611 -827.16589 0 1212400 -827.16589 -827.16589 -0.00014053609 6.9583507e-06 0.00017992285 -0.00060848947 -827.16589 0 1212500 -827.16589 -827.16589 1.5322944e-06 6.0070609e-07 2.4906372e-06 1.5055398e-06 -827.16589 0 1212600 -827.16589 -827.16589 3.8994775e-07 1.9872794e-07 6.6510952e-07 3.0600578e-07 -827.16589 0 1212614 -827.16589 -827.16589 1.8454066e-08 2.9527143e-08 3.0760301e-08 -4.9252475e-09 -827.16589 0 Loop time of 0.995385 on 1 procs for 714 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 = -827.165185759 -827.165892242 -827.165892242 Force two-norm initial, final = 0.979824 7.83976e-11 Force max component initial, final = 0.89914 3.61271e-11 Final line search alpha, max atom move = 1 3.61271e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79923 | 0.79923 | 0.79923 | 0.0 | 80.29 Neigh | 0.072709 | 0.072709 | 0.072709 | 0.0 | 7.30 Comm | 0.035849 | 0.035849 | 0.035849 | 0.0 | 3.60 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.06 Other | | 0.0869 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59608 ave 59608 max 59608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59608 Ave neighs/atom = 513.862 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212614 -827.17819 -827.17819 -22.59434 39.808406 5.5254466 -113.11687 -827.17819 0 1212700 -827.17821 -827.17821 3.0570826 6.2203852 -3.592198 6.5430606 -827.17821 0 1212800 -827.17821 -827.17821 -0.36692086 0.21283166 -0.50219425 -0.81139998 -827.17821 0 1212900 -827.17821 -827.17821 -0.24517941 -0.50358462 0.26967953 -0.50163313 -827.17821 0 1212942 -827.17821 -827.17821 0.0020739066 -0.36705631 0.2653186 0.10795944 -827.17821 0 Loop time of 0.446639 on 1 procs for 328 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 = -827.178189694 -827.178210295 -827.178210295 Force two-norm initial, final = 0.148198 0.000592726 Force max component initial, final = 0.132853 0.000431097 Final line search alpha, max atom move = 1 0.000431097 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36306 | 0.36306 | 0.36306 | 0.0 | 81.29 Neigh | 0.02702 | 0.02702 | 0.02702 | 0.0 | 6.05 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 3.58 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.06 Other | | 0.0402 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1212942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212942 -827.26181 -827.26181 -387.58963 183.01873 -293.22159 -1052.566 -827.26181 0 1213000 -827.26309 -827.26309 1.0948323 -33.892827 42.522209 -5.3448853 -827.26309 0 1213100 -827.26313 -827.26313 -1.6565938 0.97283405 -3.9500128 -1.9926026 -827.26313 0 1213200 -827.26313 -827.26313 2.7687263 1.9850009 2.7083563 3.6128218 -827.26313 0 1213300 -827.26313 -827.26313 0.30650449 0.19705771 0.39709844 0.32535733 -827.26313 0 1213400 -827.26313 -827.26313 0.015643512 0.057750107 0.09737016 -0.10818973 -827.26313 0 1213500 -827.26313 -827.26313 0.0086607022 0.012042977 0.013698844 0.00024028536 -827.26313 0 1213600 -827.26313 -827.26313 0.0026833315 -0.010451731 -0.00651161 0.025013336 -827.26313 0 1213700 -827.26313 -827.26313 -0.0016805057 0.00035667031 -0.0021256659 -0.0032725217 -827.26313 0 1213800 -827.26313 -827.26313 1.6450009e-06 7.4409557e-07 3.6278877e-06 5.6301936e-07 -827.26313 0 1213881 -827.26313 -827.26313 -1.0540692e-10 5.1272809e-08 1.2991014e-09 -5.2888131e-08 -827.26313 0 Loop time of 1.29629 on 1 procs for 939 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 = -827.261810674 -827.263134758 -827.263134758 Force two-norm initial, final = 1.34595 1.19741e-10 Force max component initial, final = 1.23621 6.21161e-11 Final line search alpha, max atom move = 1 6.21161e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.035 | 1.035 | 1.035 | 0.0 | 79.85 Neigh | 0.10052 | 0.10052 | 0.10052 | 0.0 | 7.75 Comm | 0.046759 | 0.046759 | 0.046759 | 0.0 | 3.61 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.06 Other | | 0.113 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213881 -827.41443 -827.41443 -643.54083 426.09963 -516.12822 -1840.5939 -827.41443 0 1213900 -827.41811 -827.41811 -173.80031 -234.04018 -93.712107 -193.64866 -827.41811 0 1214000 -827.41873 -827.41873 32.281611 11.800997 39.159527 45.884308 -827.41873 0 1214100 -827.41873 -827.41873 2.3532757 5.1089799 -5.5776185 7.5284656 -827.41873 0 1214200 -827.41873 -827.41873 -0.4488897 -0.514158 -0.75411915 -0.078391945 -827.41873 0 1214300 -827.41873 -827.41873 -0.00098801081 0.0067067663 0.017236114 -0.026906912 -827.41873 0 1214400 -827.41873 -827.41873 -1.338506e-05 7.8752915e-05 -0.00016258125 4.3673159e-05 -827.41873 0 1214500 -827.41873 -827.41873 -1.6970996e-07 2.9578315e-06 -2.4532519e-06 -1.0137094e-06 -827.41873 0 1214600 -827.41873 -827.41873 -1.4019214e-08 -1.2937131e-08 5.5068452e-09 -3.4627357e-08 -827.41873 0 1214602 -827.41873 -827.41873 -1.5581267e-08 -1.661819e-08 -4.1249965e-08 1.1124356e-08 -827.41873 0 Loop time of 1.03408 on 1 procs for 721 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 = -827.414427153 -827.418734327 -827.418734327 Force two-norm initial, final = 2.38267 6.04739e-11 Force max component initial, final = 2.16155 4.84375e-11 Final line search alpha, max atom move = 1 4.84375e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79421 | 0.79421 | 0.79421 | 0.0 | 76.80 Neigh | 0.11327 | 0.11327 | 0.11327 | 0.0 | 10.95 Comm | 0.038499 | 0.038499 | 0.038499 | 0.0 | 3.72 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.06 Other | | 0.08735 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214602 -827.63138 -827.63138 -925.96038 559.38692 -749.05203 -2588.216 -827.63138 0 1214700 -827.63994 -827.63994 -9.1492838 56.581573 57.124474 -141.1539 -827.63994 0 1214800 -827.64005 -827.64005 -0.95928046 -4.2518672 -0.66504166 2.0390675 -827.64005 0 1214900 -827.64005 -827.64005 3.2715532 -14.940827 14.293143 10.462344 -827.64005 0 1215000 -827.64005 -827.64005 1.3532614 0.89973666 1.8668015 1.2932459 -827.64005 0 1215100 -827.64005 -827.64005 -0.10947127 -0.12039234 0.57242189 -0.78044335 -827.64005 0 1215200 -827.64005 -827.64005 -0.016373294 0.18721442 -0.51599555 0.27966125 -827.64005 0 1215300 -827.64005 -827.64005 0.27391383 0.54484017 0.0755126 0.20138873 -827.64005 0 1215400 -827.64005 -827.64005 -0.0038882311 -0.0068645195 -0.0032467771 -0.0015533967 -827.64005 0 1215401 -827.64005 -827.64005 0.014798608 0.01880836 0.013268976 0.012318487 -827.64005 0 Loop time of 1.18526 on 1 procs for 799 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 = -827.631383381 -827.64005111 -827.64005111 Force two-norm initial, final = 3.34807 3.46641e-05 Force max component initial, final = 3.03914 2.20797e-05 Final line search alpha, max atom move = 1 2.20797e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88083 | 0.88083 | 0.88083 | 0.0 | 74.32 Neigh | 0.16161 | 0.16161 | 0.16161 | 0.0 | 13.63 Comm | 0.044946 | 0.044946 | 0.044946 | 0.0 | 3.79 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.09702 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 180 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215401 -827.90387 -827.90387 -1159.1336 722.37602 -987.05871 -3212.7181 -827.90387 0 1215500 -827.91694 -827.91694 -16.159552 -105.45786 -1.5926446 58.57185 -827.91694 0 1215600 -827.91738 -827.91738 -6.209852 -11.51176 -0.22623125 -6.891565 -827.91738 0 1215700 -827.91739 -827.91739 -2.9205523 -0.43019278 -5.0706232 -3.2608409 -827.91739 0 1215800 -827.91739 -827.91739 0.032815402 0.52737454 0.21904823 -0.64797657 -827.91739 0 1215900 -827.91739 -827.91739 -0.0049427404 -0.05411995 0.076020472 -0.036728744 -827.91739 0 1216000 -827.91739 -827.91739 0.083045838 0.097574079 0.16060303 -0.0090395995 -827.91739 0 1216100 -827.91739 -827.91739 -0.0073531082 0.029237838 -0.025633223 -0.02566394 -827.91739 0 1216200 -827.91739 -827.91739 -4.3395498e-06 0.00034691135 -0.0004658253 0.0001058953 -827.91739 0 1216300 -827.91739 -827.91739 -8.5588626e-07 -2.2054797e-06 2.2744625e-06 -2.6366416e-06 -827.91739 0 1216400 -827.91739 -827.91739 1.4414479e-10 7.8146857e-08 6.9033602e-08 -1.4674802e-07 -827.91739 0 1216460 -827.91739 -827.91739 -3.2210225e-09 -1.0051182e-08 -1.8961897e-08 1.9350011e-08 -827.91739 0 Loop time of 1.48998 on 1 procs for 1059 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 = -827.903873231 -827.917387322 -827.917387322 Force two-norm initial, final = 4.1797 7.20772e-11 Force max component initial, final = 3.77171 2.27176e-11 Final line search alpha, max atom move = 1 2.27176e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 78.51 Neigh | 0.13679 | 0.13679 | 0.13679 | 0.0 | 9.18 Comm | 0.054466 | 0.054466 | 0.054466 | 0.0 | 3.66 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.06 Other | | 0.1278 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216460 -828.21507 -828.21507 -1306.2137 901.59328 -1198.2115 -3622.0229 -828.21507 0 1216500 -828.23147 -828.23147 -30.488014 -25.591806 -31.479511 -34.392725 -828.23147 0 1216600 -828.23234 -828.23234 63.446061 -47.330137 127.03604 110.63228 -828.23234 0 1216700 -828.23237 -828.23237 0.97879809 -0.45661981 5.5571459 -2.1641318 -828.23237 0 1216800 -828.23237 -828.23237 -0.25678991 -0.034029295 -0.47816138 -0.25817906 -828.23237 0 1216900 -828.23237 -828.23237 0.016020087 -0.017106905 0.18358049 -0.11841333 -828.23237 0 1217000 -828.23237 -828.23237 0.00026430941 0.00058317324 0.001292402 -0.001082647 -828.23237 0 1217100 -828.23237 -828.23237 2.4141277e-06 -1.3352339e-06 9.628229e-06 -1.050612e-06 -828.23237 0 1217200 -828.23237 -828.23237 -2.8130411e-08 -1.2276069e-07 -9.1723602e-08 1.3009306e-07 -828.23237 0 1217242 -828.23237 -828.23237 5.3247472e-09 -3.5530278e-08 2.4802489e-08 2.6702031e-08 -828.23237 0 Loop time of 1.17716 on 1 procs for 782 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 = -828.215066434 -828.232374669 -828.232374669 Force two-norm initial, final = 4.76136 1.29479e-10 Force max component initial, final = 4.25121 4.16861e-11 Final line search alpha, max atom move = 1 4.16861e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86758 | 0.86758 | 0.86758 | 0.0 | 73.70 Neigh | 0.16901 | 0.16901 | 0.16901 | 0.0 | 14.36 Comm | 0.044915 | 0.044915 | 0.044915 | 0.0 | 3.82 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.05 Other | | 0.09483 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 188 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217242 -828.5347 -828.5347 -1283.632 1121.2213 -1386.5623 -3585.5549 -828.5347 0 1217300 -828.55204 -828.55204 -87.168389 -163.53499 35.730987 -133.70116 -828.55204 0 1217400 -828.55253 -828.55253 -66.312109 -50.690526 -36.469563 -111.77624 -828.55253 0 1217500 -828.55254 -828.55254 0.95404178 -4.4267255 10.351688 -3.0628374 -828.55254 0 1217600 -828.55255 -828.55255 -4.5666812 1.1932818 -4.5792633 -10.314062 -828.55255 0 1217700 -828.55255 -828.55255 1.0297288 -0.94618528 2.3310685 1.7043031 -828.55255 0 1217800 -828.55255 -828.55255 -0.33282236 -0.50108926 -0.61443258 0.11705476 -828.55255 0 1217900 -828.55255 -828.55255 -1.1767962 -0.8402463 -1.5559944 -1.1341478 -828.55255 0 1218000 -828.55255 -828.55255 0.00011631139 0.00048831178 0.0040514081 -0.0041907858 -828.55255 0 1218100 -828.55255 -828.55255 7.1978323e-06 1.1381035e-05 0.00010718487 -9.6972404e-05 -828.55255 0 1218200 -828.55255 -828.55255 9.3432273e-08 2.6356877e-07 3.1742488e-07 -3.0069683e-07 -828.55255 0 1218293 -828.55255 -828.55255 7.7825641e-08 1.438552e-07 -2.0987811e-08 1.1060954e-07 -828.55255 0 Loop time of 1.50976 on 1 procs for 1051 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 = -828.534700704 -828.552546501 -828.552546501 Force two-norm initial, final = 4.85966 2.1694e-10 Force max component initial, final = 4.20729 1.68726e-10 Final line search alpha, max atom move = 1 1.68726e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.16 | 1.16 | 1.16 | 0.0 | 76.83 Neigh | 0.16576 | 0.16576 | 0.16576 | 0.0 | 10.98 Comm | 0.056078 | 0.056078 | 0.056078 | 0.0 | 3.71 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.06 Other | | 0.1268 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 184 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218293 -828.81273 -828.81273 -1096.5619 1303.721 -1528.8044 -3064.6023 -828.81273 0 1218300 -828.82171 -828.82171 -126.20904 -416.67832 -143.06586 181.11705 -828.82171 0 1218400 -828.82582 -828.82582 -16.431151 -20.206576 -12.116591 -16.970285 -828.82582 0 1218500 -828.82587 -828.82587 2.3205737 3.0373786 10.034684 -6.1103414 -828.82587 0 1218600 -828.82587 -828.82587 -0.9162966 -1.4592962 0.17034144 -1.4599351 -828.82587 0 1218700 -828.82587 -828.82587 -0.88859503 -1.6249895 0.69184018 -1.7326358 -828.82587 0 1218800 -828.82587 -828.82587 0.16608703 -0.10300122 0.37508664 0.22617567 -828.82587 0 1218900 -828.82587 -828.82587 0.045941911 0.051749206 -0.0061690688 0.092245597 -828.82587 0 1219000 -828.82587 -828.82587 -0.047721433 0.30208627 -0.41181865 -0.033431916 -828.82587 0 1219100 -828.82587 -828.82587 -0.019317208 -0.03106718 -0.00014166359 -0.02674278 -828.82587 0 1219200 -828.82587 -828.82587 -0.03214703 -0.041554975 -0.018861632 -0.036024484 -828.82587 0 1219300 -828.82587 -828.82587 -0.029606356 -0.035312762 0.051584402 -0.10509071 -828.82587 0 1219400 -828.82587 -828.82587 -0.034782995 -0.036427605 -0.026035521 -0.041885858 -828.82587 0 1219500 -828.82587 -828.82587 6.0331746e-05 0.00013200666 5.1970965e-05 -2.9823831e-06 -828.82587 0 1219600 -828.82587 -828.82587 -8.3575087e-07 -1.0177006e-06 -7.2575311e-07 -7.6379886e-07 -828.82587 0 1219679 -828.82587 -828.82587 4.8294279e-09 1.1131612e-08 7.5540738e-09 -4.1974023e-09 -828.82587 0 Loop time of 1.90405 on 1 procs for 1386 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 = -828.812727438 -828.825871608 -828.825871608 Force two-norm initial, final = 4.42952 2.35003e-11 Force max component initial, final = 3.59505 1.30528e-11 Final line search alpha, max atom move = 1 1.30528e-11 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5324 | 1.5324 | 1.5324 | 0.0 | 80.48 Neigh | 0.13162 | 0.13162 | 0.13162 | 0.0 | 6.91 Comm | 0.069577 | 0.069577 | 0.069577 | 0.0 | 3.65 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.06 Other | | 0.1689 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 146 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 : 1219679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219679 -828.97771 -828.97771 -618.78705 1500.5877 -1564.4058 -1792.5431 -828.97771 0 1219700 -828.98193 -828.98193 77.976076 -26.947428 147.33762 113.53804 -828.98193 0 1219800 -828.98241 -828.98241 -157.39098 -165.69963 -122.49144 -183.98189 -828.98241 0 1219900 -828.98246 -828.98246 0.68886637 -2.8771123 4.4244682 0.5192432 -828.98246 0 1220000 -828.98247 -828.98247 0.013906241 0.72288879 0.38145813 -1.0626282 -828.98247 0 1220100 -828.98247 -828.98247 -0.076001526 -0.33327859 0.013450994 0.091823018 -828.98247 0 1220200 -828.98247 -828.98247 -0.054956256 0.043865859 0.02031677 -0.2290514 -828.98247 0 1220300 -828.98247 -828.98247 0.0071536122 -0.037355817 0.080169701 -0.021353047 -828.98247 0 1220400 -828.98247 -828.98247 -0.0025422815 0.00075581015 -0.0049004994 -0.0034821552 -828.98247 0 1220500 -828.98247 -828.98247 0.00012646233 0.0014331819 -0.00045996645 -0.00059382842 -828.98247 0 1220587 -828.98247 -828.98247 -3.1833827e-06 4.4146445e-05 -1.5099165e-05 -3.8597428e-05 -828.98247 0 Loop time of 1.2877 on 1 procs for 908 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 = -828.977708241 -828.982465281 -828.982465281 Force two-norm initial, final = 3.35857 7.3933e-08 Force max component initial, final = 2.10236 5.17582e-08 Final line search alpha, max atom move = 1 5.17582e-08 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0006 | 1.0006 | 1.0006 | 0.0 | 77.71 Neigh | 0.12743 | 0.12743 | 0.12743 | 0.0 | 9.90 Comm | 0.047854 | 0.047854 | 0.047854 | 0.0 | 3.72 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.06 Other | | 0.1108 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220587 -828.95145 -828.95145 143.57738 1596.3831 -1479.8477 314.19667 -828.95145 0 1220600 -828.95192 -828.95192 2.952921 -3.1255909 -3.9904515 15.974805 -828.95192 0 1220700 -828.95194 -828.95194 -6.1488042 2.1090399 -13.344895 -7.2105572 -828.95194 0 1220800 -828.95194 -828.95194 1.0303451 0.19857976 0.89680668 1.9956488 -828.95194 0 1220900 -828.95194 -828.95194 -0.061516293 -0.28351405 0.23041232 -0.13144715 -828.95194 0 1221000 -828.95194 -828.95194 0.01990891 0.12838602 -0.040356336 -0.028302949 -828.95194 0 1221098 -828.95194 -828.95194 -1.9747808e-05 -0.00022325493 -0.00019329978 0.00035731129 -828.95194 0 Loop time of 0.695914 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 = -828.951446407 -828.951943069 -828.951943069 Force two-norm initial, final = 2.58152 9.05094e-07 Force max component initial, final = 1.87208 4.19019e-07 Final line search alpha, max atom move = 1 4.19019e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56239 | 0.56239 | 0.56239 | 0.0 | 80.81 Neigh | 0.046464 | 0.046464 | 0.046464 | 0.0 | 6.68 Comm | 0.02489 | 0.02489 | 0.02489 | 0.0 | 3.58 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.06 Other | | 0.06164 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 52 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 : 1221098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221098 -828.68574 -828.68574 1144.5159 1577.0592 -1240.1432 3096.6316 -828.68574 0 1221100 -828.68674 -828.68674 57.641567 115.54999 447.21487 -389.84016 -828.68674 0 1221200 -828.69759 -828.69759 -12.054958 -14.511813 0.46530544 -22.118366 -828.69759 0 1221300 -828.69763 -828.69763 -7.5748185 -2.5301112 -7.661183 -12.533161 -828.69763 0 1221400 -828.69763 -828.69763 0.68252634 2.0343788 1.1569563 -1.1437561 -828.69763 0 1221500 -828.69763 -828.69763 -0.43453681 -1.1480258 -0.34359613 0.18801149 -828.69763 0 1221600 -828.69763 -828.69763 0.06060166 0.30906066 0.054060715 -0.1813164 -828.69763 0 1221700 -828.69763 -828.69763 0.03485778 -0.0042562745 -0.01421656 0.12304617 -828.69763 0 1221800 -828.69763 -828.69763 0.017729479 0.0046006103 0.010841171 0.037746656 -828.69763 0 1221900 -828.69763 -828.69763 0.0012019489 -0.0016318476 -0.0018138876 0.0070515819 -828.69763 0 1222000 -828.69763 -828.69763 6.349103e-05 0.00027192031 5.6615872e-05 -0.00013806309 -828.69763 0 1222100 -828.69763 -828.69763 -1.3117881e-05 -7.3880893e-06 -1.0517626e-05 -2.1447928e-05 -828.69763 0 1222200 -828.69763 -828.69763 4.6842629e-08 6.0273854e-07 8.5709218e-07 -1.3193028e-06 -828.69763 0 1222265 -828.69763 -828.69763 9.4439867e-08 1.044517e-07 2.4626971e-07 -6.7401814e-08 -828.69763 0 Loop time of 1.62472 on 1 procs for 1167 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 = -828.685735131 -828.697632626 -828.697632626 Force two-norm initial, final = 4.45786 3.38797e-10 Force max component initial, final = 3.63151 2.88917e-10 Final line search alpha, max atom move = 1 2.88917e-10 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2833 | 1.2833 | 1.2833 | 0.0 | 78.99 Neigh | 0.14044 | 0.14044 | 0.14044 | 0.0 | 8.64 Comm | 0.059156 | 0.059156 | 0.059156 | 0.0 | 3.64 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.06 Other | | 0.1405 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222265 -828.20172 -828.20172 2078.7052 1363.5459 -919.69278 5792.2623 -828.20172 0 1222300 -828.23812 -828.23812 -3.8210191 113.54275 -95.573141 -29.432664 -828.23812 0 1222400 -828.24089 -828.24089 -5.5137796 -55.318055 20.740267 18.036449 -828.24089 0 1222500 -828.24094 -828.24094 -4.64218 2.3543094 -11.638158 -4.6426911 -828.24094 0 1222600 -828.24094 -828.24094 -2.7417997 -2.0587886 5.792445 -11.959056 -828.24094 0 1222700 -828.24094 -828.24094 -0.63626656 -0.83255293 1.3627341 -2.4389809 -828.24094 0 1222800 -828.24094 -828.24094 0.34594402 0.57876818 0.2202193 0.23884458 -828.24094 0 1222900 -828.24094 -828.24094 0.12920229 0.046461127 0.06101352 0.28013223 -828.24094 0 1223000 -828.24094 -828.24094 0.043387726 0.17108816 0.067977602 -0.10890259 -828.24094 0 1223100 -828.24094 -828.24094 0.14423856 0.17080481 0.16180958 0.10010129 -828.24094 0 1223110 -828.24094 -828.24094 0.057524589 0.02521199 0.065694481 0.081667296 -828.24094 0 Loop time of 1.24495 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 = -828.201717148 -828.24094109 -828.24094109 Force two-norm initial, final = 7.34775 0.000155977 Force max component initial, final = 6.79415 9.57842e-05 Final line search alpha, max atom move = 1 9.57842e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93073 | 0.93073 | 0.93073 | 0.0 | 74.76 Neigh | 0.16371 | 0.16371 | 0.16371 | 0.0 | 13.15 Comm | 0.047175 | 0.047175 | 0.047175 | 0.0 | 3.79 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.1024 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 182 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 : 1223110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223110 -827.58066 -827.58066 2799.4719 1047.6403 -582.04742 7932.8228 -827.58066 0 1223200 -827.64913 -827.64913 -54.355094 -37.712988 -64.874145 -60.478149 -827.64913 0 1223300 -827.6499 -827.6499 -7.9911782 -5.2694201 -18.225986 -0.47812816 -827.6499 0 1223400 -827.64991 -827.64991 11.38859 15.766901 3.2697303 15.129139 -827.64991 0 1223500 -827.64991 -827.64991 1.7059692 -3.3335147 7.6232833 0.82813905 -827.64991 0 1223600 -827.64991 -827.64991 0.30199461 0.44482134 0.21731023 0.24385226 -827.64991 0 1223700 -827.64991 -827.64991 0.39446488 -0.1224117 0.5966906 0.70911574 -827.64991 0 1223800 -827.64991 -827.64991 0.075940653 0.034638672 0.12912649 0.0640568 -827.64991 0 1223900 -827.64991 -827.64991 0.0018818528 0.003560059 0.0068718019 -0.0047863024 -827.64991 0 1224000 -827.64991 -827.64991 0.00025680191 0.0014525311 2.3372289e-05 -0.0007054977 -827.64991 0 1224100 -827.64991 -827.64991 0.00025459923 -0.0025796126 -0.00093709171 0.004280502 -827.64991 0 1224200 -827.64991 -827.64991 0.00015852989 0.0011834797 0.0011120213 -0.0018199113 -827.64991 0 1224288 -827.64991 -827.64991 4.9971152e-09 4.1301525e-08 9.8782472e-08 -1.2509265e-07 -827.64991 0 Loop time of 1.65493 on 1 procs for 1178 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 = -827.580658063 -827.649912911 -827.649912911 Force two-norm initial, final = 9.80372 2.33068e-10 Force max component initial, final = 9.30835 1.46768e-10 Final line search alpha, max atom move = 1 1.46768e-10 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.295 | 1.295 | 1.295 | 0.0 | 78.25 Neigh | 0.15467 | 0.15467 | 0.15467 | 0.0 | 9.35 Comm | 0.060743 | 0.060743 | 0.060743 | 0.0 | 3.67 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.06 Other | | 0.1433 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 172 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 : 1224288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224288 -826.91609 -826.91609 3111.5564 610.01508 -327.0191 9051.6733 -826.91609 0 1224300 -826.98626 -826.98626 -76.419336 286.89851 -184.64796 -331.50855 -826.98626 0 1224400 -827.00165 -827.00165 -418.7033 -262.11243 -780.48554 -213.51195 -827.00165 0 1224500 -827.00246 -827.00246 -24.632254 -48.766912 -40.791587 15.661737 -827.00246 0 1224600 -827.00247 -827.00247 0.34693025 1.410684 -0.50307986 0.13318657 -827.00247 0 1224700 -827.00248 -827.00248 0.88256685 0.32181991 1.5728542 0.75302648 -827.00248 0 1224800 -827.00248 -827.00248 0.61007238 0.36839448 1.261653 0.20016968 -827.00248 0 1224900 -827.00248 -827.00248 0.036444958 0.090966518 0.10754486 -0.089176502 -827.00248 0 1225000 -827.00248 -827.00248 0.0018290926 0.0021748002 0.0020998937 0.0012125839 -827.00248 0 1225100 -827.00248 -827.00248 -1.647961e-05 -8.1633264e-05 2.3024275e-05 9.1701603e-06 -827.00248 0 1225112 -827.00248 -827.00248 -3.3407092e-06 -1.5440074e-05 1.4724886e-05 -9.3069398e-06 -827.00248 0 Loop time of 1.23096 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.916089933 -827.002478483 -827.002478483 Force two-norm initial, final = 11.0952 3.91678e-08 Force max component initial, final = 10.6265 1.81388e-08 Final line search alpha, max atom move = 1 1.81388e-08 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90492 | 0.90492 | 0.90492 | 0.0 | 73.51 Neigh | 0.17794 | 0.17794 | 0.17794 | 0.0 | 14.46 Comm | 0.047228 | 0.047228 | 0.047228 | 0.0 | 3.84 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.06 Other | | 0.09998 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 199 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225112 -826.27082 -826.27082 3125.5607 215.9144 -143.03007 9303.7979 -826.27082 0 1225200 -826.35873 -826.35873 20.873383 -53.643944 10.273889 105.9902 -826.35873 0 1225300 -826.35952 -826.35952 -11.060327 -11.334563 32.231578 -54.077995 -826.35952 0 1225400 -826.35955 -826.35955 1.1762731 1.5826184 2.0901298 -0.14392892 -826.35955 0 1225500 -826.35956 -826.35956 3.5471064 5.929574 2.1830518 2.5286932 -826.35956 0 1225600 -826.35956 -826.35956 -0.84620429 -0.70694935 -1.8827151 0.051051592 -826.35956 0 1225700 -826.35956 -826.35956 -0.1364623 -0.043667495 -0.086334731 -0.27938466 -826.35956 0 1225800 -826.35956 -826.35956 -0.0012796513 -0.079227568 0.080503835 -0.0051152205 -826.35956 0 1225900 -826.35956 -826.35956 0.0059705028 0.013775008 -0.0049783766 0.0091148773 -826.35956 0 1226000 -826.35956 -826.35956 -0.002892207 -0.0047779499 0.0039034773 -0.0078021484 -826.35956 0 1226100 -826.35956 -826.35956 -0.00045914639 0.00064460274 -0.00084875723 -0.0011732847 -826.35956 0 1226200 -826.35956 -826.35956 -5.6714783e-05 -0.00010081245 -1.4664675e-05 -5.4667221e-05 -826.35956 0 1226245 -826.35956 -826.35956 2.600466e-07 2.6773144e-07 2.8526448e-07 2.2714388e-07 -826.35956 0 Loop time of 1.63316 on 1 procs for 1133 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.270815216 -826.359558651 -826.359558651 Force two-norm initial, final = 11.3701 5.74546e-10 Force max component initial, final = 10.9287 3.35271e-10 Final line search alpha, max atom move = 1 3.35271e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 76.37 Neigh | 0.18684 | 0.18684 | 0.18684 | 0.0 | 11.44 Comm | 0.060868 | 0.060868 | 0.060868 | 0.0 | 3.73 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.06 Other | | 0.137 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 207 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226245 -825.6794 -825.6794 2954.4554 -64.405887 -37.029334 8964.8013 -825.6794 0 1226300 -825.7576 -825.7576 214.78598 547.37206 -254.78924 351.77511 -825.7576 0 1226400 -825.75991 -825.75991 53.953503 14.359011 97.333249 50.168249 -825.75991 0 1226500 -825.76 -825.76 -1.1454808 0.59427745 0.11944572 -4.1501655 -825.76 0 1226600 -825.76001 -825.76001 4.5973307 4.233655 -4.5539021 14.112239 -825.76001 0 1226700 -825.76002 -825.76002 1.2892996 4.6137538 1.5874651 -2.3333202 -825.76002 0 1226800 -825.76002 -825.76002 0.30104144 0.27166731 0.64534252 -0.013885507 -825.76002 0 1226900 -825.76002 -825.76002 -0.074765592 -0.079708325 0.16417794 -0.30876639 -825.76002 0 1227000 -825.76002 -825.76002 0.00038776542 3.4354078e-05 -5.2520808e-05 0.001181463 -825.76002 0 1227100 -825.76002 -825.76002 -6.1714958e-07 1.6622376e-07 -1.6905281e-06 -3.2714443e-07 -825.76002 0 1227138 -825.76002 -825.76002 -1.939628e-07 -4.3292355e-08 -1.007446e-07 -4.3785145e-07 -825.76002 0 Loop time of 1.36646 on 1 procs for 893 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 = -825.679400547 -825.760015986 -825.760015986 Force two-norm initial, final = 10.9419 5.84634e-10 Force max component initial, final = 10.5368 5.14608e-10 Final line search alpha, max atom move = 1 5.14608e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97985 | 0.97985 | 0.97985 | 0.0 | 71.71 Neigh | 0.22214 | 0.22214 | 0.22214 | 0.0 | 16.26 Comm | 0.053665 | 0.053665 | 0.053665 | 0.0 | 3.93 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.06 Other | | 0.1098 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 247 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227138 -825.15546 -825.15546 2655.1449 -223.25635 12.941826 8175.7493 -825.15546 0 1227200 -825.22055 -825.22055 -188.46102 -359.59038 -307.72721 101.93454 -825.22055 0 1227300 -825.22253 -825.22253 -38.609221 -17.874443 -26.854836 -71.098384 -825.22253 0 1227400 -825.22262 -825.22262 -2.1796663 4.3383484 8.2776065 -19.154954 -825.22262 0 1227500 -825.22262 -825.22262 -0.48785734 -0.46889497 -0.56777319 -0.42690385 -825.22262 0 1227600 -825.22262 -825.22262 0.015454168 -0.046182063 0.11498606 -0.02244149 -825.22262 0 1227700 -825.22262 -825.22262 -0.0011860057 -0.015192736 0.020053657 -0.0084189383 -825.22262 0 1227800 -825.22262 -825.22262 -0.002677283 -0.017677238 -0.0017954211 0.01144081 -825.22262 0 1227900 -825.22262 -825.22262 -3.5317773e-07 4.0410408e-06 -4.897811e-06 -2.0276293e-07 -825.22262 0 1227999 -825.22262 -825.22262 -1.37772e-08 -8.5626671e-09 -1.374705e-08 -1.9021884e-08 -825.22262 0 Loop time of 1.27567 on 1 procs for 861 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 = -825.15546019 -825.222620469 -825.222620469 Force two-norm initial, final = 9.97898 3.0386e-11 Force max component initial, final = 9.61508 2.237e-11 Final line search alpha, max atom move = 1 2.237e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95183 | 0.95183 | 0.95183 | 0.0 | 74.61 Neigh | 0.16808 | 0.16808 | 0.16808 | 0.0 | 13.18 Comm | 0.048896 | 0.048896 | 0.048896 | 0.0 | 3.83 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.06 Other | | 0.106 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227999 -825.32461 -825.32461 -468.12811 -110.91258 133.00937 -1426.4811 -825.32461 0 1228000 -825.32473 -825.32473 215.14937 268.2248 353.85351 23.369791 -825.32473 0 1228100 -825.32696 -825.32696 -9.9119114 -8.7422027 -9.5738966 -11.419635 -825.32696 0 1228200 -825.327 -825.327 -1.3914492 -1.114502 -3.0253226 -0.034522925 -825.327 0 1228300 -825.32701 -825.32701 -1.1227322 -0.68976309 -1.6366851 -1.0417484 -825.32701 0 1228400 -825.32701 -825.32701 0.21852067 -0.33516124 -0.40988332 1.4006066 -825.32701 0 1228500 -825.32701 -825.32701 0.41252309 1.0342651 0.6248227 -0.42151854 -825.32701 0 1228600 -825.32701 -825.32701 0.026236067 0.058874935 -0.15595115 0.17578442 -825.32701 0 1228700 -825.32701 -825.32701 0.019932263 -0.13554462 0.057730779 0.13761063 -825.32701 0 1228800 -825.32701 -825.32701 0.013900648 -0.059012883 0.12456124 -0.023846413 -825.32701 0 1228900 -825.32701 -825.32701 1.7463911e-05 -8.4099747e-05 3.0622112e-05 0.00010586937 -825.32701 0 1229000 -825.32701 -825.32701 1.2048037e-06 -3.5799819e-06 3.3513485e-07 6.8592581e-06 -825.32701 0 1229084 -825.32701 -825.32701 -4.7842714e-08 -5.9320784e-08 -2.7946595e-08 -5.6260762e-08 -825.32701 0 Loop time of 1.51913 on 1 procs for 1085 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 = -825.324609615 -825.327006611 -825.327006611 Force two-norm initial, final = 1.75129 1.01935e-10 Force max component initial, final = 1.67854 6.97955e-11 Final line search alpha, max atom move = 1 6.97955e-11 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2064 | 1.2064 | 1.2064 | 0.0 | 79.41 Neigh | 0.12361 | 0.12361 | 0.12361 | 0.0 | 8.14 Comm | 0.055297 | 0.055297 | 0.055297 | 0.0 | 3.64 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.06 Other | | 0.1327 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 136 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 : 1229084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229084 -824.80791 -824.80791 2337.8158 -289.29148 90.296387 7212.4425 -824.80791 0 1229100 -824.85278 -824.85278 1663.2126 3343.5967 960.66164 685.37956 -824.85278 0 1229200 -824.85996 -824.85996 -97.250207 -83.458488 -72.22916 -136.06297 -824.85996 0 1229300 -824.86011 -824.86011 -5.0706042 1.1178558 -15.454749 -0.87491959 -824.86011 0 1229400 -824.86012 -824.86012 -1.481563 -1.7540561 -0.26770885 -2.422924 -824.86012 0 1229500 -824.86012 -824.86012 -7.7598278 -5.0102255 -11.803963 -6.4652946 -824.86012 0 1229600 -824.86012 -824.86012 0.21654676 -0.48823712 0.59831429 0.53956311 -824.86012 0 1229700 -824.86012 -824.86012 -0.24397271 -0.39992282 -0.28130631 -0.050689016 -824.86012 0 1229800 -824.86012 -824.86012 0.10192561 0.12992726 0.055529618 0.12031995 -824.86012 0 1229900 -824.86012 -824.86012 0.012468947 0.0069457113 0.01764134 0.012819791 -824.86012 0 1230000 -824.86012 -824.86012 -0.00077236466 -0.00082647536 -0.00076626206 -0.00072435657 -824.86012 0 1230100 -824.86012 -824.86012 6.3077281e-06 -4.618446e-06 -4.4759749e-06 2.8017605e-05 -824.86012 0 1230200 -824.86012 -824.86012 -2.8677724e-08 1.3601232e-07 -1.8192676e-07 -4.0118726e-08 -824.86012 0 1230270 -824.86012 -824.86012 2.5384463e-08 3.8949195e-08 4.3609966e-08 -6.4057717e-09 -824.86012 0 Loop time of 1.74161 on 1 procs for 1186 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 = -824.807910232 -824.860122284 -824.860122284 Force two-norm initial, final = 8.80193 7.37015e-11 Force max component initial, final = 8.48595 5.13332e-11 Final line search alpha, max atom move = 1 5.13332e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3083 | 1.3083 | 1.3083 | 0.0 | 75.12 Neigh | 0.22242 | 0.22242 | 0.22242 | 0.0 | 12.77 Comm | 0.065895 | 0.065895 | 0.065895 | 0.0 | 3.78 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.06 Other | | 0.1437 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 247 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230270 -824.42485 -824.42485 1950.1732 -400.00716 87.622864 6162.9039 -824.42485 0 1230300 -824.46085 -824.46085 -56.571986 10.195603 -41.308936 -138.60263 -824.46085 0 1230400 -824.46333 -824.46333 -0.26562832 111.93274 -1.3009133 -111.42871 -824.46333 0 1230500 -824.46347 -824.46347 -3.4152005 -0.88016329 -5.4457738 -3.9196643 -824.46347 0 1230600 -824.46347 -824.46347 -10.28828 -10.953466 -15.849979 -4.0613959 -824.46347 0 1230700 -824.46347 -824.46347 0.24286753 -0.070707745 -0.76345526 1.5627656 -824.46347 0 1230800 -824.46347 -824.46347 0.004014606 0.049708011 0.0067726808 -0.044436874 -824.46347 0 1230900 -824.46347 -824.46347 0.0053997753 0.0001127309 0.0061645587 0.0099220362 -824.46347 0 1231000 -824.46347 -824.46347 0.00079717096 -0.0010960507 -0.0017402752 0.0052278387 -824.46347 0 1231100 -824.46347 -824.46347 1.1521804e-07 3.8619538e-07 1.8920982e-10 -4.0730461e-08 -824.46347 0 1231113 -824.46347 -824.46347 2.6111585e-06 3.5736292e-06 3.1622527e-06 1.0975935e-06 -824.46347 0 Loop time of 1.26839 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.424854696 -824.463474772 -824.463474772 Force two-norm initial, final = 7.53006 5.77811e-09 Force max component initial, final = 7.25473 4.20881e-09 Final line search alpha, max atom move = 1 4.20881e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9328 | 0.9328 | 0.9328 | 0.0 | 73.54 Neigh | 0.1838 | 0.1838 | 0.1838 | 0.0 | 14.49 Comm | 0.04837 | 0.04837 | 0.04837 | 0.0 | 3.81 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.1025 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231113 -824.10903 -824.10903 1627.8071 -362.00065 94.271995 5151.1498 -824.10903 0 1231200 -824.13586 -824.13586 -31.579711 -38.761635 -33.2594 -22.718098 -824.13586 0 1231300 -824.13611 -824.13611 -1.1419141 0.22560272 -2.1188858 -1.5324592 -824.13611 0 1231400 -824.13612 -824.13612 -2.9378343 -4.0997891 5.6353206 -10.349034 -824.13612 0 1231500 -824.13612 -824.13612 -0.21403519 1.576089 -0.15636038 -2.0618342 -824.13612 0 1231600 -824.13612 -824.13612 0.81901602 1.6410045 0.45396758 0.36207596 -824.13612 0 1231700 -824.13612 -824.13612 -0.00014696059 0.0063307116 0.011921108 -0.018692702 -824.13612 0 1231800 -824.13612 -824.13612 0.0029342243 -0.0041701113 -0.0046237281 0.017596512 -824.13612 0 1231900 -824.13612 -824.13612 -1.8353901e-07 1.9727327e-07 5.4597968e-08 -8.0248827e-07 -824.13612 0 1232000 -824.13612 -824.13612 3.1495525e-07 1.3775486e-07 2.630473e-07 5.440636e-07 -824.13612 0 1232023 -824.13612 -824.13612 -6.0893697e-08 -1.3733831e-07 -1.1976424e-07 7.4421467e-08 -824.13612 0 Loop time of 1.38941 on 1 procs for 910 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 = -824.109026785 -824.136119501 -824.136119501 Force two-norm initial, final = 6.293 2.51295e-10 Force max component initial, final = 6.06638 1.61807e-10 Final line search alpha, max atom move = 1 1.61807e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0669 | 1.0669 | 1.0669 | 0.0 | 76.79 Neigh | 0.16079 | 0.16079 | 0.16079 | 0.0 | 11.57 Comm | 0.049712 | 0.049712 | 0.049712 | 0.0 | 3.58 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.06 Other | | 0.1111 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 178 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 : 1232023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232023 -823.85755 -823.85755 1260.3377 -351.5165 53.05927 4079.4703 -823.85755 0 1232100 -823.87464 -823.87464 29.487824 -79.968606 -63.706193 232.13827 -823.87464 0 1232200 -823.87498 -823.87498 8.9302178 12.526824 5.8201088 8.4437208 -823.87498 0 1232300 -823.87499 -823.87499 -1.7006982 -3.0003995 0.48969064 -2.5913859 -823.87499 0 1232400 -823.875 -823.875 0.22586813 0.41819767 0.2331062 0.026300516 -823.875 0 1232500 -823.875 -823.875 0.17538573 0.0088418066 0.28213919 0.2351762 -823.875 0 1232600 -823.875 -823.875 0.0043578144 0.009128806 0.0054115748 -0.0014669377 -823.875 0 1232700 -823.875 -823.875 0.0017975288 0.00081278147 0.0018564752 0.0027233298 -823.875 0 1232800 -823.875 -823.875 1.982215e-07 -3.8777593e-06 6.905033e-07 3.7819205e-06 -823.875 0 1232900 -823.875 -823.875 -2.9609886e-08 -1.1234554e-08 -4.6888455e-08 -3.070665e-08 -823.875 0 Loop time of 1.274 on 1 procs for 877 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 = -823.857546651 -823.874996082 -823.874996082 Force two-norm initial, final = 4.99064 8.41984e-11 Force max component initial, final = 4.8061 5.52554e-11 Final line search alpha, max atom move = 1 5.52554e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96684 | 0.96684 | 0.96684 | 0.0 | 75.89 Neigh | 0.1526 | 0.1526 | 0.1526 | 0.0 | 11.98 Comm | 0.047796 | 0.047796 | 0.047796 | 0.0 | 3.75 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.06 Other | | 0.1058 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 168 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232900 -823.66766 -823.66766 930.20412 -309.73617 36.24566 3064.1029 -823.66766 0 1233000 -823.67754 -823.67754 -51.009528 -195.7117 -65.166448 107.84956 -823.67754 0 1233100 -823.67769 -823.67769 0.022517115 1.184426 -1.4267872 0.30991255 -823.67769 0 1233200 -823.6777 -823.6777 -1.2362844 3.5291115 -5.3065112 -1.9314536 -823.6777 0 1233300 -823.6777 -823.6777 -0.64773551 -1.0238701 -0.83933428 -0.080002143 -823.6777 0 1233400 -823.6777 -823.6777 -0.14467758 0.06935739 -0.3541992 -0.14919093 -823.6777 0 1233500 -823.6777 -823.6777 -0.034958342 -0.095140182 -0.022455882 0.01272104 -823.6777 0 1233600 -823.6777 -823.6777 -0.0095545328 -0.0052142719 -0.025296797 0.0018474703 -823.6777 0 1233700 -823.6777 -823.6777 -4.6335052e-07 -3.9012897e-05 3.925068e-05 -1.6278353e-06 -823.6777 0 1233800 -823.6777 -823.6777 5.6926052e-08 -8.4552612e-08 -2.4769203e-07 5.030228e-07 -823.6777 0 1233803 -823.6777 -823.6777 -1.5500205e-08 -7.0359498e-08 3.3090481e-08 -9.2315986e-09 -823.6777 0 Loop time of 1.32147 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 = -823.667662662 -823.677696224 -823.677696224 Force two-norm initial, final = 3.75405 1.39149e-10 Force max component initial, final = 3.61098 8.2938e-11 Final line search alpha, max atom move = 1 8.2938e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99894 | 0.99894 | 0.99894 | 0.0 | 75.59 Neigh | 0.16277 | 0.16277 | 0.16277 | 0.0 | 12.32 Comm | 0.049355 | 0.049355 | 0.049355 | 0.0 | 3.73 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1094 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 180 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 : 1233803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233803 -823.53648 -823.53648 655.91449 -208.74731 39.199056 2137.2917 -823.53648 0 1233900 -823.54134 -823.54134 57.568849 214.1219 -95.896658 54.4813 -823.54134 0 1234000 -823.54136 -823.54136 1.458682 1.0563613 0.29441208 3.0252727 -823.54136 0 1234100 -823.54136 -823.54136 1.8768859 -2.0002065 1.4680727 6.1627917 -823.54136 0 1234200 -823.54136 -823.54136 0.071720407 0.10961948 0.088455065 0.017086674 -823.54136 0 1234300 -823.54136 -823.54136 0.13400002 0.15968174 0.13004417 0.11227414 -823.54136 0 1234345 -823.54136 -823.54136 0.0074533516 0.016642008 0.071264562 -0.065546515 -823.54136 0 Loop time of 0.810817 on 1 procs for 542 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 = -823.536478064 -823.54135913 -823.54135913 Force two-norm initial, final = 2.61576 0.000140143 Force max component initial, final = 2.51933 8.40153e-05 Final line search alpha, max atom move = 1 8.40153e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59987 | 0.59987 | 0.59987 | 0.0 | 73.98 Neigh | 0.11334 | 0.11334 | 0.11334 | 0.0 | 13.98 Comm | 0.030782 | 0.030782 | 0.030782 | 0.0 | 3.80 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.05 Other | | 0.06629 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59324 ave 59324 max 59324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59324 Ave neighs/atom = 511.414 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234345 -823.46222 -823.46222 383.51777 -92.949792 36.281731 1207.2214 -823.46222 0 1234400 -823.46376 -823.46376 -43.817522 -21.218443 -69.242215 -40.991906 -823.46376 0 1234500 -823.4638 -823.4638 13.971374 32.736807 64.53675 -55.359435 -823.4638 0 1234600 -823.4638 -823.4638 -0.023506341 -0.0036271369 -0.19788697 0.13099508 -823.4638 0 1234700 -823.4638 -823.4638 -0.11024223 -0.098981307 -0.12411579 -0.10762959 -823.4638 0 1234749 -823.4638 -823.4638 0.25506692 0.34473071 0.35766236 0.062807688 -823.4638 0 Loop time of 0.598478 on 1 procs for 404 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 = -823.46221896 -823.463803431 -823.463803431 Force two-norm initial, final = 1.47524 0.000606345 Force max component initial, final = 1.42324 0.000421701 Final line search alpha, max atom move = 1 0.000421701 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44556 | 0.44556 | 0.44556 | 0.0 | 74.45 Neigh | 0.079875 | 0.079875 | 0.079875 | 0.0 | 13.35 Comm | 0.02304 | 0.02304 | 0.02304 | 0.0 | 3.85 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.06 Other | | 0.04956 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1234749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234749 -823.4444 -823.4444 98.309816 -16.867734 4.9052863 306.8919 -823.4444 0 1234800 -823.4445 -823.4445 -16.580298 -31.027756 -19.001795 0.28865655 -823.4445 0 1234900 -823.4445 -823.4445 0.34386694 2.2869562 -2.7545731 1.4992178 -823.4445 0 1235000 -823.4445 -823.4445 -0.47695162 -0.39259612 0.37839043 -1.4166492 -823.4445 0 1235100 -823.4445 -823.4445 -0.16435217 -0.22170289 -0.12539276 -0.14596087 -823.4445 0 1235200 -823.4445 -823.4445 0.0066976681 0.012793284 0.0035652837 0.0037344368 -823.4445 0 1235253 -823.4445 -823.4445 0.0014335359 0.0030770642 -0.0094737855 0.010697329 -823.4445 0 Loop time of 0.691379 on 1 procs for 504 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 = -823.444401028 -823.444502921 -823.444502921 Force two-norm initial, final = 0.373977 1.7349e-05 Force max component initial, final = 0.361843 1.26128e-05 Final line search alpha, max atom move = 1 1.26128e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56286 | 0.56286 | 0.56286 | 0.0 | 81.41 Neigh | 0.041869 | 0.041869 | 0.041869 | 0.0 | 6.06 Comm | 0.024722 | 0.024722 | 0.024722 | 0.0 | 3.58 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.06 Other | | 0.06141 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 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 : 1235253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235253 -823.48264 -823.48264 -178.99994 45.847063 -4.0784267 -578.76847 -823.48264 0 1235300 -823.48299 -823.48299 -2.9444314 -41.162532 40.495194 -8.1659562 -823.48299 0 1235400 -823.48302 -823.48302 3.719767 3.7130081 3.8871253 3.5591675 -823.48302 0 1235500 -823.48302 -823.48302 0.088732537 2.2724082 -1.1533766 -0.85283396 -823.48302 0 1235600 -823.48302 -823.48302 -0.19611745 -0.23820302 -0.18600186 -0.16414748 -823.48302 0 1235657 -823.48302 -823.48302 -0.00050768753 0.0011628371 0.00076800062 -0.0034539003 -823.48302 0 Loop time of 0.607133 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 = -823.482642494 -823.483018409 -823.483018409 Force two-norm initial, final = 0.706971 5.74244e-06 Force max component initial, final = 0.682419 4.07245e-06 Final line search alpha, max atom move = 1 4.07245e-06 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44783 | 0.44783 | 0.44783 | 0.0 | 73.76 Neigh | 0.086709 | 0.086709 | 0.086709 | 0.0 | 14.28 Comm | 0.023119 | 0.023119 | 0.023119 | 0.0 | 3.81 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.06 Other | | 0.04905 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235657 -823.57702 -823.57702 -444.0409 140.9853 -38.146495 -1434.9615 -823.57702 0 1235700 -823.57925 -823.57925 -22.539798 -40.438556 -38.226932 11.046093 -823.57925 0 1235800 -823.57938 -823.57938 4.8420777 -2.111014 10.871858 5.7653895 -823.57938 0 1235900 -823.57938 -823.57938 -0.18681307 -0.57726446 -0.45760916 0.47443442 -823.57938 0 1236000 -823.57938 -823.57938 0.28946165 0.1610144 0.77417747 -0.066806914 -823.57938 0 1236100 -823.57938 -823.57938 0.020774017 -0.19484521 0.32051209 -0.063344821 -823.57938 0 1236200 -823.57938 -823.57938 2.0233225e-05 0.00016309625 -0.00012196359 1.9567016e-05 -823.57938 0 1236300 -823.57938 -823.57938 2.6960614e-05 1.6907276e-05 -4.4830079e-06 6.8457574e-05 -823.57938 0 1236400 -823.57938 -823.57938 -2.0569547e-07 -2.0053329e-06 -7.4307053e-07 2.131317e-06 -823.57938 0 1236482 -823.57938 -823.57938 4.7016363e-08 4.2729648e-08 9.4748105e-08 3.5713371e-09 -823.57938 0 Loop time of 1.16719 on 1 procs for 825 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 = -823.577022113 -823.579383241 -823.579383241 Force two-norm initial, final = 1.75634 1.32108e-10 Force max component initial, final = 1.69187 1.11699e-10 Final line search alpha, max atom move = 1 1.11699e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91788 | 0.91788 | 0.91788 | 0.0 | 78.64 Neigh | 0.10537 | 0.10537 | 0.10537 | 0.0 | 9.03 Comm | 0.042167 | 0.042167 | 0.042167 | 0.0 | 3.61 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.06 Other | | 0.1009 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236482 -823.72902 -823.72902 -700.49452 196.85945 -30.767803 -2267.5752 -823.72902 0 1236500 -823.73412 -823.73412 90.244651 48.867448 270.75521 -48.888704 -823.73412 0 1236600 -823.73498 -823.73498 83.027073 25.55647 97.456858 126.06789 -823.73498 0 1236700 -823.73506 -823.73506 0.75039935 5.8356555 -9.9222601 6.3378027 -823.73506 0 1236800 -823.73506 -823.73506 0.14401783 0.32792466 0.089165568 0.014963255 -823.73506 0 1236900 -823.73506 -823.73506 -0.52077342 -0.63787591 -1.3529459 0.42850154 -823.73506 0 1237000 -823.73506 -823.73506 -0.00072688234 0.0072444746 -0.0051779145 -0.0042472071 -823.73506 0 1237100 -823.73506 -823.73506 0.0014236567 0.00053416489 0.0010277955 0.0027090095 -823.73506 0 1237200 -823.73506 -823.73506 -0.00076685311 -0.0016636009 -5.4439882e-05 -0.00058251855 -823.73506 0 1237288 -823.73506 -823.73506 -1.029997e-07 -1.9309769e-07 -7.2380219e-08 -4.352119e-08 -823.73506 0 Loop time of 1.18074 on 1 procs for 806 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 = -823.729022556 -823.735057905 -823.735057905 Force two-norm initial, final = 2.77272 4.32852e-10 Force max component initial, final = 2.67323 2.27596e-10 Final line search alpha, max atom move = 1 2.27596e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89354 | 0.89354 | 0.89354 | 0.0 | 75.68 Neigh | 0.14491 | 0.14491 | 0.14491 | 0.0 | 12.27 Comm | 0.04425 | 0.04425 | 0.04425 | 0.0 | 3.75 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.06 Other | | 0.09721 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237288 -823.94088 -823.94088 -967.32645 251.65897 -54.285114 -3099.3532 -823.94088 0 1237300 -823.95 -823.95 169.72016 -6.4358686 184.67082 330.92554 -823.95 0 1237400 -823.95228 -823.95228 -14.153972 -17.014216 -3.1137111 -22.33399 -823.95228 0 1237500 -823.95235 -823.95235 5.0478564 -5.2638555 1.0158177 19.391607 -823.95235 0 1237600 -823.95236 -823.95236 -1.1083676 -0.42511816 -1.4309821 -1.4690026 -823.95236 0 1237700 -823.95236 -823.95236 -0.63329451 0.025648771 -1.7309204 -0.19461193 -823.95236 0 1237800 -823.95236 -823.95236 -0.14756333 -0.28333086 -0.23396142 0.074602282 -823.95236 0 1237900 -823.95236 -823.95236 -0.050956005 -0.039667347 -0.038097439 -0.075103228 -823.95236 0 1237984 -823.95236 -823.95236 -0.020238792 0.10570371 -0.022041122 -0.14437896 -823.95236 0 Loop time of 1.02033 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 = -823.940881161 -823.952355912 -823.952355912 Force two-norm initial, final = 3.78813 0.000213208 Force max component initial, final = 3.65313 0.000170175 Final line search alpha, max atom move = 1 0.000170175 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77569 | 0.77569 | 0.77569 | 0.0 | 76.02 Neigh | 0.12188 | 0.12188 | 0.12188 | 0.0 | 11.95 Comm | 0.037901 | 0.037901 | 0.037901 | 0.0 | 3.71 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.06 Other | | 0.08413 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237984 -824.21536 -824.21536 -1217.0159 301.73027 -61.781376 -3890.9967 -824.21536 0 1238000 -824.2308 -824.2308 -961.07571 -1567.8298 -958.54536 -356.85196 -824.2308 0 1238100 -824.23385 -824.23385 -1.8898301 5.4938522 86.001188 -97.164531 -824.23385 0 1238200 -824.23399 -824.23399 -4.0555948 -0.94914687 -11.681712 0.46407494 -824.23399 0 1238300 -824.23399 -824.23399 -1.6657644 -1.617486 -2.9555908 -0.42421636 -824.23399 0 1238400 -824.23399 -824.23399 -0.44355675 1.3356559 -0.28353841 -2.3827877 -824.23399 0 1238500 -824.23399 -824.23399 -1.7849015 -1.0300623 -2.3888649 -1.9357773 -824.23399 0 1238600 -824.23399 -824.23399 0.20103601 0.30346304 -0.41885124 0.71849623 -824.23399 0 1238700 -824.23399 -824.23399 -0.26031091 -0.79706598 -0.13072256 0.1468558 -824.23399 0 1238800 -824.23399 -824.23399 0.033884099 -0.026275473 0.10211697 0.025810797 -824.23399 0 1238900 -824.23399 -824.23399 0.0088788031 0.0028227107 0.014364106 0.0094495923 -824.23399 0 1239000 -824.23399 -824.23399 0.00054359505 -3.3348637e-05 0.0010675077 0.00059662608 -824.23399 0 1239100 -824.23399 -824.23399 5.5442823e-05 -0.00042521543 0.00052824376 6.3300145e-05 -824.23399 0 1239199 -824.23399 -824.23399 -6.2813778e-08 -4.7619344e-08 -3.3651371e-08 -1.0717062e-07 -824.23399 0 Loop time of 1.70699 on 1 procs for 1215 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 = -824.215361762 -824.233993607 -824.233993607 Force two-norm initial, final = 4.75628 2.02373e-10 Force max component initial, final = 4.58503 1.26286e-10 Final line search alpha, max atom move = 1 1.26286e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3496 | 1.3496 | 1.3496 | 0.0 | 79.06 Neigh | 0.14689 | 0.14689 | 0.14689 | 0.0 | 8.61 Comm | 0.061878 | 0.061878 | 0.061878 | 0.0 | 3.62 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.06 Other | | 0.1473 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59389 ave 59389 max 59389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59389 Ave neighs/atom = 511.974 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239199 -824.55557 -824.55557 -1477.7261 318.49631 -76.166325 -4675.5084 -824.55557 0 1239200 -824.55685 -824.55685 703.74012 1085.8633 930.75319 94.603837 -824.55685 0 1239300 -824.58287 -824.58287 35.392728 60.536131 -28.006923 73.648976 -824.58287 0 1239400 -824.58302 -824.58302 0.99635391 -13.052555 -2.39998 18.441597 -824.58302 0 1239500 -824.58303 -824.58303 1.3503842 1.9654647 0.9709611 1.1147268 -824.58303 0 1239600 -824.58303 -824.58303 0.25085748 0.42735704 -0.29540007 0.62061546 -824.58303 0 1239700 -824.58303 -824.58303 -0.0014617244 -0.0027621779 0.00077241433 -0.0023954096 -824.58303 0 1239800 -824.58303 -824.58303 -0.0014545664 -0.0054128147 0.0019782861 -0.00092917061 -824.58303 0 1239900 -824.58303 -824.58303 -1.7710133e-05 -2.8462843e-05 -1.0184336e-05 -1.448322e-05 -824.58303 0 1239966 -824.58303 -824.58303 8.220677e-07 7.5456264e-07 9.1181285e-07 7.9982759e-07 -824.58303 0 Loop time of 1.13248 on 1 procs for 767 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 = -824.555574908 -824.58303037 -824.58303037 Force two-norm initial, final = 5.71292 2.29086e-09 Force max component initial, final = 5.50767 1.07372e-09 Final line search alpha, max atom move = 1 1.07372e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85612 | 0.85612 | 0.85612 | 0.0 | 75.60 Neigh | 0.14029 | 0.14029 | 0.14029 | 0.0 | 12.39 Comm | 0.042266 | 0.042266 | 0.042266 | 0.0 | 3.73 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.06 Other | | 0.09298 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 154 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 : 1239966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239966 -824.96356 -824.96356 -1744.7915 294.3765 -76.830964 -5451.92 -824.96356 0 1240000 -824.9979 -824.9979 90.995061 802.32173 231.35975 -760.6963 -824.9979 0 1240100 -825.00132 -825.00132 62.383565 111.91996 1.0593685 74.171365 -825.00132 0 1240200 -825.00149 -825.00149 4.3253267 -2.4315352 10.09938 5.3081357 -825.00149 0 1240300 -825.0015 -825.0015 -1.0281161 -1.9245603 0.24052904 -1.4003171 -825.0015 0 1240400 -825.0015 -825.0015 -0.13107883 -0.90292244 0.70411443 -0.19442846 -825.0015 0 1240448 -825.0015 -825.0015 0.043341981 0.06249613 0.023656102 0.043873711 -825.0015 0 Loop time of 0.832408 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.963555878 -825.001502879 -825.001502879 Force two-norm initial, final = 6.65569 0.000117222 Force max component initial, final = 6.41975 7.35526e-05 Final line search alpha, max atom move = 1 7.35526e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53286 | 0.53286 | 0.53286 | 0.0 | 64.01 Neigh | 0.20461 | 0.20461 | 0.20461 | 0.0 | 24.58 Comm | 0.034603 | 0.034603 | 0.034603 | 0.0 | 4.16 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.05 Other | | 0.05982 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 225 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240448 -825.44021 -825.44021 -1988.5607 228.25188 -52.80421 -6141.1299 -825.44021 0 1240500 -825.48785 -825.48785 14.348914 37.586608 -211.59814 217.05828 -825.48785 0 1240600 -825.48962 -825.48962 -7.2137414 -41.381386 125.6168 -105.87664 -825.48962 0 1240700 -825.48969 -825.48969 -6.3842593 -11.690706 -2.5921054 -4.8699661 -825.48969 0 1240800 -825.4897 -825.4897 -0.93984288 1.9888895 -2.6792213 -2.1291968 -825.4897 0 1240900 -825.4897 -825.4897 1.5316489 -0.090480722 3.4347536 1.2506738 -825.4897 0 1241000 -825.4897 -825.4897 0.21859153 0.34810545 -0.27775996 0.58542911 -825.4897 0 1241100 -825.4897 -825.4897 -0.26318789 -0.49674901 0.0093570214 -0.30217169 -825.4897 0 1241200 -825.4897 -825.4897 -0.010691039 -0.083386594 0.19932594 -0.14801246 -825.4897 0 1241300 -825.4897 -825.4897 -5.6382604e-05 5.4656315e-05 0.00020474793 -0.00042855206 -825.4897 0 1241362 -825.4897 -825.4897 1.6586902e-05 0.00010658447 -0.00021271332 0.00015588956 -825.4897 0 Loop time of 1.40862 on 1 procs for 914 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 = -825.440214387 -825.48970255 -825.48970255 Force two-norm initial, final = 7.49374 4.24691e-07 Force max component initial, final = 7.228 2.50244e-07 Final line search alpha, max atom move = 1 2.50244e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 72.78 Neigh | 0.19553 | 0.19553 | 0.19553 | 0.0 | 13.88 Comm | 0.052619 | 0.052619 | 0.052619 | 0.0 | 3.74 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.05 Other | | 0.1343 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 214 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241362 -825.98291 -825.98291 -2200.5723 160.32248 -30.856726 -6731.1825 -825.98291 0 1241400 -826.03963 -826.03963 -534.26431 -167.95655 -1189.0742 -245.7622 -826.03963 0 1241500 -826.0433 -826.0433 25.648444 -2.511609 5.4412123 74.015729 -826.0433 0 1241600 -826.0434 -826.0434 -4.0695951 8.0131373 -32.479242 12.25732 -826.0434 0 1241700 -826.0434 -826.0434 8.1971642 8.999737 11.503063 4.0886929 -826.0434 0 1241800 -826.0434 -826.0434 -1.3632974 -1.8006782 -1.8149631 -0.47425092 -826.0434 0 1241900 -826.0434 -826.0434 0.52452172 0.57829678 0.18728248 0.80798589 -826.0434 0 1242000 -826.0434 -826.0434 -0.33840005 -0.59160962 -0.4234325 -0.0001580413 -826.0434 0 1242100 -826.0434 -826.0434 -0.0020567522 0.080898876 -0.134319 0.04724987 -826.0434 0 1242200 -826.0434 -826.0434 0.010358657 0.0094490763 0.013287855 0.0083390402 -826.0434 0 1242300 -826.0434 -826.0434 0.00012212942 -0.0020659242 -0.0019510851 0.0043833975 -826.0434 0 1242400 -826.0434 -826.0434 0.00097843386 0.0039889436 -0.00028332211 -0.00077031991 -826.0434 0 1242415 -826.0434 -826.0434 -6.4433913e-05 -0.0018637603 0.00014869774 0.0015217609 -826.0434 0 Loop time of 1.57979 on 1 procs for 1053 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 = -825.982914545 -826.043404939 -826.043404939 Force two-norm initial, final = 8.21269 3.35021e-06 Force max component initial, final = 7.91835 2.19102e-06 Final line search alpha, max atom move = 1 2.19102e-06 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1823 | 1.1823 | 1.1823 | 0.0 | 74.84 Neigh | 0.20988 | 0.20988 | 0.20988 | 0.0 | 13.29 Comm | 0.058897 | 0.058897 | 0.058897 | 0.0 | 3.73 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.1276 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 230 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242415 -826.57967 -826.57967 -2338.1557 13.913821 56.07651 -7084.4575 -826.57967 0 1242500 -826.64778 -826.64778 -30.432893 -16.147852 41.829117 -116.97994 -826.64778 0 1242600 -826.64841 -826.64841 2.5536901 5.7670688 3.9323775 -2.038376 -826.64841 0 1242700 -826.64843 -826.64843 -6.7308018 -2.8991093 -9.3891705 -7.9041257 -826.64843 0 1242800 -826.64843 -826.64843 -11.492502 -13.338157 -9.4240263 -11.715321 -826.64843 0 1242900 -826.64843 -826.64843 -0.042635041 -0.13888379 -0.23863649 0.24961516 -826.64843 0 1243000 -826.64843 -826.64843 0.012214559 -0.065472295 -0.020495735 0.12261171 -826.64843 0 1243100 -826.64843 -826.64843 0.011222905 0.032710991 -0.029269747 0.03022747 -826.64843 0 1243200 -826.64843 -826.64843 0.00050933974 0.00705202 0.0097279505 -0.015251951 -826.64843 0 1243212 -826.64843 -826.64843 0.0059687475 0.0082713197 0.0083550462 0.0012798766 -826.64843 0 Loop time of 1.19484 on 1 procs for 797 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 = -826.579670839 -826.648427721 -826.648427721 Force two-norm initial, final = 8.64777 1.39107e-05 Force max component initial, final = 8.32924 9.81798e-06 Final line search alpha, max atom move = 1 9.81798e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89416 | 0.89416 | 0.89416 | 0.0 | 74.84 Neigh | 0.1582 | 0.1582 | 0.1582 | 0.0 | 13.24 Comm | 0.04476 | 0.04476 | 0.04476 | 0.0 | 3.75 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.06 Other | | 0.09685 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 174 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243212 -827.20362 -827.20362 -2419.5069 -234.39968 112.78675 -7136.9079 -827.20362 0 1243300 -827.27265 -827.27265 -204.10525 26.459875 -461.71333 -177.0623 -827.27265 0 1243400 -827.27462 -827.27462 -8.2194762 -54.038485 51.476692 -22.096635 -827.27462 0 1243500 -827.27465 -827.27465 9.2860058 41.461354 -9.7936899 -3.8096469 -827.27465 0 1243600 -827.27466 -827.27466 10.439106 2.4944363 18.971453 9.8514295 -827.27466 0 1243700 -827.27466 -827.27466 -0.52278324 -0.59066576 -0.17357394 -0.80411001 -827.27466 0 1243800 -827.27466 -827.27466 -0.26014691 -0.42867073 -0.32913487 -0.022635135 -827.27466 0 1243900 -827.27466 -827.27466 -0.05106156 0.096054497 -0.047608543 -0.20163063 -827.27466 0 1243937 -827.27466 -827.27466 0.033219047 0.020066681 0.084050706 -0.004460247 -827.27466 0 Loop time of 1.18167 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 = -827.203623243 -827.274658283 -827.274658283 Force two-norm initial, final = 8.72119 0.000102934 Force max component initial, final = 8.3861 9.87103e-05 Final line search alpha, max atom move = 1 9.87103e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81501 | 0.81501 | 0.81501 | 0.0 | 68.97 Neigh | 0.23104 | 0.23104 | 0.23104 | 0.0 | 19.55 Comm | 0.046285 | 0.046285 | 0.046285 | 0.0 | 3.92 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.05 Other | | 0.08857 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 253 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243937 -827.80887 -827.80887 -2329.6943 -549.83995 254.187 -6693.4301 -827.80887 0 1244000 -827.87072 -827.87072 -148.80327 -198.86026 92.152345 -339.70189 -827.87072 0 1244100 -827.87183 -827.87183 4.5909561 8.4446684 -21.631632 26.959832 -827.87183 0 1244200 -827.87185 -827.87185 -8.2722711 -10.430638 -23.188534 8.8023588 -827.87185 0 1244300 -827.87185 -827.87185 0.47050263 -0.16330179 1.2653924 0.30941731 -827.87185 0 1244400 -827.87185 -827.87185 -0.10727649 -0.61443855 -0.023127122 0.3157362 -827.87185 0 1244500 -827.87185 -827.87185 -0.027333462 0.035190624 -0.021526783 -0.095664227 -827.87185 0 1244600 -827.87185 -827.87185 0.00036311689 0.0032237654 -0.0004567161 -0.0016776987 -827.87185 0 1244673 -827.87185 -827.87185 1.22896e-05 1.2418089e-05 1.3083559e-05 1.1367153e-05 -827.87185 0 Loop time of 1.12364 on 1 procs for 736 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 = -827.808869658 -827.871849562 -827.871849562 Force two-norm initial, final = 8.20818 7.16205e-08 Force max component initial, final = 7.86053 1.61307e-08 Final line search alpha, max atom move = 1 1.61307e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82544 | 0.82544 | 0.82544 | 0.0 | 73.46 Neigh | 0.16577 | 0.16577 | 0.16577 | 0.0 | 14.75 Comm | 0.042547 | 0.042547 | 0.042547 | 0.0 | 3.79 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.05 Other | | 0.08913 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 182 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244673 -828.3257 -828.3257 -1943.1735 -855.45728 522.17779 -5496.241 -828.3257 0 1244700 -828.36368 -828.36368 144.22244 -631.49666 685.91721 378.24679 -828.36368 0 1244800 -828.36814 -828.36814 -83.836899 -171.33773 -69.375047 -10.79792 -828.36814 0 1244900 -828.36827 -828.36827 -9.6679924 -42.40539 -21.044748 34.44616 -828.36827 0 1245000 -828.36827 -828.36827 -1.6001807 -0.20012973 -2.9475819 -1.6528305 -828.36827 0 1245100 -828.36827 -828.36827 0.082195038 0.026509135 -0.11586867 0.33594465 -828.36827 0 1245200 -828.36827 -828.36827 -0.00017113191 0.038095875 0.0048313123 -0.043440583 -828.36827 0 1245300 -828.36827 -828.36827 0.0070467944 0.0031826123 0.0052836703 0.012674101 -828.36827 0 1245400 -828.36827 -828.36827 -0.00092107085 -0.0016919548 -0.0019041246 0.00083286685 -828.36827 0 1245500 -828.36827 -828.36827 3.4020626e-08 5.3572927e-08 1.9945581e-09 4.6494393e-08 -828.36827 0 1245509 -828.36827 -828.36827 -7.8419725e-09 3.5213712e-10 -4.2742829e-08 1.8864775e-08 -828.36827 0 Loop time of 1.24349 on 1 procs for 836 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 = -828.325703609 -828.368273831 -828.368273831 Force two-norm initial, final = 6.82353 6.92362e-11 Force max component initial, final = 6.45122 5.01462e-11 Final line search alpha, max atom move = 1 5.01462e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93948 | 0.93948 | 0.93948 | 0.0 | 75.55 Neigh | 0.15512 | 0.15512 | 0.15512 | 0.0 | 12.47 Comm | 0.046103 | 0.046103 | 0.046103 | 0.0 | 3.71 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.06 Other | | 0.1019 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 170 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 : 1245509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245509 -828.67027 -828.67027 -1287.3021 -1147.0086 846.1839 -3561.0816 -828.67027 0 1245600 -828.68772 -828.68772 -75.863061 -85.508965 3.1450332 -145.22525 -828.68772 0 1245700 -828.68794 -828.68794 -10.065522 7.646489 -7.6217191 -30.221336 -828.68794 0 1245800 -828.68795 -828.68795 0.80619685 -1.1434289 1.872161 1.6898585 -828.68795 0 1245900 -828.68795 -828.68795 -3.502229 -2.5982556 -3.4616152 -4.4468161 -828.68795 0 1246000 -828.68795 -828.68795 -0.44683547 -0.79906992 -0.55425926 0.012822773 -828.68795 0 1246100 -828.68795 -828.68795 -0.28701213 -0.01517641 -0.60621099 -0.23964898 -828.68795 0 1246200 -828.68795 -828.68795 -0.31489178 -0.24846796 -0.29777242 -0.39843498 -828.68795 0 1246300 -828.68795 -828.68795 0.26783497 0.64160536 0.53367316 -0.37177362 -828.68795 0 1246400 -828.68795 -828.68795 -0.080474863 -0.026090229 -0.16568007 -0.049654287 -828.68795 0 1246500 -828.68795 -828.68795 0.085369054 -0.015314088 0.02978166 0.24163959 -828.68795 0 1246600 -828.68795 -828.68795 0.035980239 0.0566184 -0.0052702569 0.056592575 -828.68795 0 1246700 -828.68795 -828.68795 0.0014782598 0.0001089732 0.0012912178 0.0030345884 -828.68795 0 1246800 -828.68795 -828.68795 4.9868673e-06 -9.4829929e-07 2.6179311e-05 -1.027041e-05 -828.68795 0 1246900 -828.68795 -828.68795 6.157235e-06 1.6817153e-05 -5.0859427e-06 6.7404949e-06 -828.68795 0 1246938 -828.68795 -828.68795 -5.8150983e-07 -4.9793455e-07 -7.6603376e-07 -4.8056118e-07 -828.68795 0 Loop time of 2.03805 on 1 procs for 1429 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.67026615 -828.687952487 -828.687952487 Force two-norm initial, final = 4.66763 1.35684e-09 Force max component initial, final = 4.17811 8.98422e-10 Final line search alpha, max atom move = 1 8.98422e-10 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6078 | 1.6078 | 1.6078 | 0.0 | 78.89 Neigh | 0.18258 | 0.18258 | 0.18258 | 0.0 | 8.96 Comm | 0.073771 | 0.073771 | 0.073771 | 0.0 | 3.62 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.06 Other | | 0.1724 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246938 -828.78606 -828.78606 -429.94937 -1377.7343 1196.6818 -1108.7956 -828.78606 0 1247000 -828.78791 -828.78791 46.601277 81.973227 -9.474086 67.304689 -828.78791 0 1247100 -828.78796 -828.78796 2.178877 2.6570296 4.4218161 -0.54221464 -828.78796 0 1247200 -828.78796 -828.78796 1.4558564 -0.33391215 2.4348479 2.2666335 -828.78796 0 1247300 -828.78796 -828.78796 -0.22982675 -0.82945058 0.41473179 -0.27476145 -828.78796 0 1247400 -828.78796 -828.78796 0.36907328 0.36926861 0.46900426 0.26894698 -828.78796 0 1247496 -828.78796 -828.78796 0.023433713 0.028718648 0.036886538 0.004695952 -828.78796 0 Loop time of 0.806873 on 1 procs for 558 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.78606304 -828.787957383 -828.787957383 Force two-norm initial, final = 2.53477 6.69252e-05 Force max component initial, final = 1.61604 4.32556e-05 Final line search alpha, max atom move = 1 4.32556e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62617 | 0.62617 | 0.62617 | 0.0 | 77.60 Neigh | 0.082267 | 0.082267 | 0.082267 | 0.0 | 10.20 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 3.68 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.06 Other | | 0.06819 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1247496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247496 -828.68046 -828.68046 415.31854 -1460.334 1442.0817 1264.208 -828.68046 0 1247500 -828.6812 -828.6812 -1203.5128 -2050.2332 -736.40922 -823.89611 -828.6812 0 1247600 -828.68291 -828.68291 -1.7075854 8.8500917 -27.588987 13.61614 -828.68291 0 1247700 -828.68293 -828.68293 -0.09298748 -3.1941529 5.5686827 -2.6534922 -828.68293 0 1247800 -828.68293 -828.68293 1.4067094 0.10936083 2.0012684 2.109499 -828.68293 0 1247900 -828.68293 -828.68293 0.4017165 0.12110869 0.93996168 0.14407912 -828.68293 0 1248000 -828.68293 -828.68293 -0.066012466 -0.15548094 0.14412366 -0.18668012 -828.68293 0 1248100 -828.68293 -828.68293 -0.071068703 -0.34201776 0.10368864 0.02512301 -828.68293 0 1248200 -828.68293 -828.68293 -0.087475538 -0.096847281 -0.36922905 0.20364972 -828.68293 0 1248300 -828.68293 -828.68293 0.0090814008 -0.013096394 0.019621416 0.02071918 -828.68293 0 1248400 -828.68293 -828.68293 5.1495262e-05 8.2911766e-05 0.00013492708 -6.3353063e-05 -828.68293 0 1248454 -828.68293 -828.68293 9.7367525e-06 1.697666e-05 -3.0810319e-05 4.3043916e-05 -828.68293 0 Loop time of 1.32975 on 1 procs for 958 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.680456477 -828.682931401 -828.682931401 Force two-norm initial, final = 2.86374 6.81982e-08 Force max component initial, final = 1.71278 5.04833e-08 Final line search alpha, max atom move = 1 5.04833e-08 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 80.43 Neigh | 0.094268 | 0.094268 | 0.094268 | 0.0 | 7.09 Comm | 0.047685 | 0.047685 | 0.047685 | 0.0 | 3.59 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.06 Other | | 0.1172 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248454 -828.42025 -828.42025 1087.8049 -1384.4143 1533.6148 3114.2141 -828.42025 0 1248500 -828.4317 -828.4317 97.460824 -37.360914 299.93652 29.806865 -828.4317 0 1248600 -828.43239 -828.43239 9.3574478 3.9317377 9.6699789 14.470627 -828.43239 0 1248700 -828.4324 -828.4324 -3.5203425 -5.0213909 -1.8240284 -3.7156081 -828.4324 0 1248800 -828.4324 -828.4324 0.745282 1.0628993 0.55177422 0.62117254 -828.4324 0 1248900 -828.4324 -828.4324 0.041973319 -0.33279004 0.46300104 -0.0042910477 -828.4324 0 1249000 -828.4324 -828.4324 -0.031206991 -0.090930323 0.048618252 -0.051308902 -828.4324 0 1249100 -828.4324 -828.4324 -7.0581758e-05 -0.02291107 0.025217279 -0.0025179543 -828.4324 0 1249200 -828.4324 -828.4324 0.0001375709 -0.0017892723 -0.0014328186 0.0036348037 -828.4324 0 1249300 -828.4324 -828.4324 2.8434413e-07 -1.3574983e-06 1.5481785e-06 6.623522e-07 -828.4324 0 1249376 -828.4324 -828.4324 -5.0391895e-10 6.9729468e-09 -2.1358912e-09 -6.3488124e-09 -828.4324 0 Loop time of 1.32542 on 1 procs for 922 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 = -828.42025358 -828.432401914 -828.432401914 Force two-norm initial, final = 4.51707 1.36662e-11 Force max component initial, final = 3.65285 8.18236e-12 Final line search alpha, max atom move = 1 8.18236e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0299 | 1.0299 | 1.0299 | 0.0 | 77.70 Neigh | 0.13301 | 0.13301 | 0.13301 | 0.0 | 10.04 Comm | 0.048502 | 0.048502 | 0.048502 | 0.0 | 3.66 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.06 Other | | 0.113 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59738 ave 59738 max 59738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59738 Ave neighs/atom = 514.983 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 : 1249376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249376 -828.08951 -828.08951 1461.8492 -1225.0314 1473.0251 4137.554 -828.08951 0 1249400 -828.10785 -828.10785 -85.828812 98.699295 -210.52593 -145.6598 -828.10785 0 1249500 -828.10953 -828.10953 -2.6312881 31.07188 -37.874854 -1.0908899 -828.10953 0 1249600 -828.10959 -828.10959 -3.4705486 4.7166783 0.090906394 -15.219231 -828.10959 0 1249700 -828.10959 -828.10959 -1.3367018 -0.53895899 -2.2642357 -1.2069106 -828.10959 0 1249800 -828.10959 -828.10959 3.1932552 2.988487 2.4947214 4.0965572 -828.10959 0 1249900 -828.10959 -828.10959 -0.079616455 0.76837707 -1.3017845 0.29455802 -828.10959 0 1250000 -828.10959 -828.10959 0.094616841 0.24132634 -0.021992022 0.064516205 -828.10959 0 1250100 -828.10959 -828.10959 0.040054667 -0.070375897 0.015648548 0.17489135 -828.10959 0 1250200 -828.10959 -828.10959 0.040295219 0.12972951 0.068967532 -0.077811384 -828.10959 0 1250300 -828.10959 -828.10959 0.013011033 -0.017199722 0.0017983344 0.054434488 -828.10959 0 1250400 -828.10959 -828.10959 0.0057099537 0.015302846 0.0084783407 -0.0066513255 -828.10959 0 1250500 -828.10959 -828.10959 1.317377e-05 0.00052472313 -0.00059636676 0.00011116494 -828.10959 0 1250600 -828.10959 -828.10959 -1.0229079e-06 -1.1239992e-05 -5.5474757e-06 1.3718744e-05 -828.10959 0 1250661 -828.10959 -828.10959 3.8950565e-08 2.4350527e-08 7.3706939e-08 1.879423e-08 -828.10959 0 Loop time of 1.81947 on 1 procs for 1285 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 = -828.089506958 -828.109592898 -828.109592898 Force two-norm initial, final = 5.5349 9.61472e-11 Force max component initial, final = 4.85414 8.64851e-11 Final line search alpha, max atom move = 1 8.64851e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4359 | 1.4359 | 1.4359 | 0.0 | 78.92 Neigh | 0.1613 | 0.1613 | 0.1613 | 0.0 | 8.87 Comm | 0.065709 | 0.065709 | 0.065709 | 0.0 | 3.61 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.02 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.06 Other | | 0.1551 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 178 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250661 -827.75215 -827.75215 1535.0367 -1047.5614 1329.9217 4322.7499 -827.75215 0 1250700 -827.77257 -827.77257 -33.464712 3.6785966 -101.84542 -2.2273168 -827.77257 0 1250800 -827.77392 -827.77392 -8.7125678 2.2483455 -24.125384 -4.2606647 -827.77392 0 1250900 -827.77394 -827.77394 -10.196867 -4.2705256 -11.982172 -14.337903 -827.77394 0 1251000 -827.77394 -827.77394 -2.4359343 -2.2462479 -2.221145 -2.8404102 -827.77394 0 1251089 -827.77394 -827.77394 0.15776987 0.37281864 -0.12159145 0.22208243 -827.77394 0 Loop time of 0.720513 on 1 procs for 428 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 = -827.75214687 -827.77394097 -827.77394097 Force two-norm initial, final = 5.64673 0.000534292 Force max component initial, final = 5.07275 0.000437689 Final line search alpha, max atom move = 1 0.000437689 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47769 | 0.47769 | 0.47769 | 0.0 | 66.30 Neigh | 0.16079 | 0.16079 | 0.16079 | 0.0 | 22.32 Comm | 0.029075 | 0.029075 | 0.029075 | 0.0 | 4.04 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.05 Other | | 0.05251 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 177 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 : 1251089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251089 -827.44634 -827.44634 1412.6544 -867.98547 1116.552 3989.3966 -827.44634 0 1251100 -827.4612 -827.4612 -276.31918 -334.42558 -399.42376 -95.108207 -827.4612 0 1251200 -827.46471 -827.46471 14.087844 0.79046247 16.141729 25.331342 -827.46471 0 1251300 -827.46479 -827.46479 -2.3334734 -5.8272309 -4.1937109 3.0205216 -827.46479 0 1251400 -827.4648 -827.4648 20.957256 35.386998 26.532461 0.95230877 -827.4648 0 1251500 -827.4648 -827.4648 0.29970407 0.32362215 0.31405283 0.26143722 -827.4648 0 1251600 -827.4648 -827.4648 -0.21150471 -0.33273035 0.21745421 -0.51923798 -827.4648 0 1251700 -827.4648 -827.4648 0.014198805 -0.082810127 0.20456234 -0.079155795 -827.4648 0 1251800 -827.4648 -827.4648 0.11586482 0.46463052 0.0042638202 -0.12129987 -827.4648 0 1251900 -827.4648 -827.4648 -0.0020951201 -0.0023736786 -0.0022991541 -0.0016125275 -827.4648 0 1252000 -827.4648 -827.4648 -2.0632777e-06 -4.9274766e-05 2.6431775e-05 1.6653158e-05 -827.4648 0 1252100 -827.4648 -827.4648 -3.0068308e-06 -3.2706785e-06 -3.3419549e-06 -2.407859e-06 -827.4648 0 1252161 -827.4648 -827.4648 7.0486e-09 -2.7523023e-08 5.1530294e-08 -2.8614707e-09 -827.4648 0 Loop time of 1.5367 on 1 procs for 1072 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 = -827.446344048 -827.464797583 -827.464797583 Force two-norm initial, final = 5.1529 7.10738e-11 Force max component initial, final = 4.68291 6.05011e-11 Final line search alpha, max atom move = 1 6.05011e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1986 | 1.1986 | 1.1986 | 0.0 | 78.00 Neigh | 0.15167 | 0.15167 | 0.15167 | 0.0 | 9.87 Comm | 0.055868 | 0.055868 | 0.055868 | 0.0 | 3.64 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.1295 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 167 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252161 -827.19173 -827.19173 1183.6429 -688.0251 877.96494 3360.9887 -827.19173 0 1252200 -827.20396 -827.20396 -24.153502 91.399018 -145.8808 -17.978722 -827.20396 0 1252300 -827.20483 -827.20483 -0.97007217 -4.769559 7.5111162 -5.6517737 -827.20483 0 1252400 -827.20484 -827.20484 4.2607754 9.351263 6.1664814 -2.7354181 -827.20484 0 1252500 -827.20484 -827.20484 -0.18996503 -0.17544455 -0.14571234 -0.24873819 -827.20484 0 1252600 -827.20484 -827.20484 1.4710017 1.841824 0.31111445 2.2600666 -827.20484 0 1252700 -827.20484 -827.20484 -0.015085011 -0.0061161755 0.13474412 -0.17388298 -827.20484 0 1252800 -827.20484 -827.20484 -0.17678432 0.048786361 -0.66845456 0.089315237 -827.20484 0 1252853 -827.20484 -827.20484 0.0071939142 0.028956739 0.18845399 -0.19582898 -827.20484 0 Loop time of 1.01618 on 1 procs for 692 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 = -827.191733103 -827.204843705 -827.204843705 Force two-norm initial, final = 4.31206 0.000344151 Force max component initial, final = 3.94632 0.000229927 Final line search alpha, max atom move = 1 0.000229927 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77282 | 0.77282 | 0.77282 | 0.0 | 76.05 Neigh | 0.12095 | 0.12095 | 0.12095 | 0.0 | 11.90 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 3.71 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.05 Other | | 0.084 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 133 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252853 -826.99952 -826.99952 921.53833 -462.5487 655.97546 2571.1882 -826.99952 0 1252900 -827.00682 -827.00682 -26.156339 -23.042566 -37.250056 -18.176395 -827.00682 0 1253000 -827.00718 -827.00718 -6.083883 2.5451918 -12.330155 -8.4666855 -827.00718 0 1253100 -827.00719 -827.00719 0.77408124 6.8765514 -0.36302711 -4.1912805 -827.00719 0 1253200 -827.00719 -827.00719 -1.380365 1.7398538 -7.0131172 1.1321684 -827.00719 0 1253300 -827.00719 -827.00719 -0.08933425 -0.11230506 -0.096392716 -0.059304972 -827.00719 0 1253400 -827.00719 -827.00719 -0.022028202 -0.019652396 -0.031510095 -0.014922115 -827.00719 0 1253500 -827.00719 -827.00719 -0.00037259243 -0.0010239565 -0.0015766868 0.001482866 -827.00719 0 1253600 -827.00719 -827.00719 -0.00052602101 -0.00061217395 -0.00058830294 -0.00037758615 -827.00719 0 1253700 -827.00719 -827.00719 -1.110146e-08 1.4024167e-07 1.5059495e-08 -1.8860554e-07 -827.00719 0 1253800 -827.00719 -827.00719 -1.7927367e-08 3.1550277e-08 -1.4073191e-08 -7.1259187e-08 -827.00719 0 1253853 -827.00719 -827.00719 1.8320983e-08 4.6960694e-08 1.2489583e-08 -4.4873285e-09 -827.00719 0 Loop time of 1.40551 on 1 procs for 1000 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 = -826.999523308 -827.007189937 -827.007189937 Force two-norm initial, final = 3.27962 6.78993e-11 Force max component initial, final = 3.01968 5.51644e-11 Final line search alpha, max atom move = 1 5.51644e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1157 | 1.1157 | 1.1157 | 0.0 | 79.38 Neigh | 0.11714 | 0.11714 | 0.11714 | 0.0 | 8.33 Comm | 0.050618 | 0.050618 | 0.050618 | 0.0 | 3.60 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.06 Other | | 0.1209 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 129 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253853 -826.87425 -826.87425 569.43782 -354.41823 399.88842 1662.8433 -826.87425 0 1253900 -826.87736 -826.87736 -8.4018731 82.145882 104.76742 -212.11892 -826.87736 0 1254000 -826.8775 -826.8775 -16.195347 -36.965396 -14.068263 2.447619 -826.8775 0 1254100 -826.87752 -826.87752 -0.99520724 -3.9814183 2.3570423 -1.3612456 -826.87752 0 1254200 -826.87752 -826.87752 -1.2831442 1.1431157 1.4993445 -6.4918929 -826.87752 0 1254300 -826.87752 -826.87752 0.53106283 1.2674174 1.0802646 -0.75449356 -826.87752 0 1254400 -826.87752 -826.87752 0.2453178 0.39872876 -0.20648031 0.54370496 -826.87752 0 1254500 -826.87752 -826.87752 -0.012171339 -0.0092052063 -0.27584108 0.24853227 -826.87752 0 1254600 -826.87752 -826.87752 0.029748013 0.040549129 0.0071064053 0.041588506 -826.87752 0 1254700 -826.87752 -826.87752 0.014758801 0.034359737 0.0032493368 0.0066673283 -826.87752 0 1254800 -826.87752 -826.87752 2.3712918e-05 0.00035353191 -4.4464262e-05 -0.00023792889 -826.87752 0 1254900 -826.87752 -826.87752 -9.410809e-05 -8.3159389e-05 -0.00012185992 -7.7304957e-05 -826.87752 0 1254995 -826.87752 -826.87752 1.2140471e-08 -2.3027188e-09 4.2321853e-09 3.4491947e-08 -826.87752 0 Loop time of 1.60744 on 1 procs for 1142 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 = -826.87424568 -826.877518957 -826.877518957 Force two-norm initial, final = 2.12705 9.12206e-11 Force max component initial, final = 1.95325 4.05153e-11 Final line search alpha, max atom move = 1 4.05153e-11 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 79.28 Neigh | 0.13381 | 0.13381 | 0.13381 | 0.0 | 8.32 Comm | 0.058437 | 0.058437 | 0.058437 | 0.0 | 3.64 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.06 Other | | 0.1395 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 147 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254995 -826.81826 -826.81826 270.66869 -132.89021 182.26829 762.62798 -826.81826 0 1255000 -826.81866 -826.81866 -731.41896 -889.82599 -491.44815 -812.98272 -826.81866 0 1255100 -826.81895 -826.81895 3.8613395 9.9886994 -2.3462154 3.9415344 -826.81895 0 1255200 -826.81895 -826.81895 -1.2449804 1.0572156 -2.8189257 -1.9732312 -826.81895 0 1255300 -826.81895 -826.81895 -0.071278296 -0.55568135 -0.1348312 0.47667767 -826.81895 0 1255400 -826.81895 -826.81895 -0.15309806 -0.099058474 -0.32026515 -0.039970546 -826.81895 0 1255500 -826.81895 -826.81895 -0.099973514 -0.16307263 -0.26839404 0.13154612 -826.81895 0 1255600 -826.81895 -826.81895 -0.071254988 -0.015536798 -0.22884308 0.030614911 -826.81895 0 1255700 -826.81895 -826.81895 -0.044135375 -0.046298764 -0.039006443 -0.047100919 -826.81895 0 1255800 -826.81895 -826.81895 -1.386451e-05 0.00027612388 -0.00018174808 -0.00013596933 -826.81895 0 1255830 -826.81895 -826.81895 -7.7177356e-06 -0.00013698322 6.96116e-05 4.4218417e-05 -826.81895 0 Loop time of 1.15935 on 1 procs for 835 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 = -826.818259399 -826.818950055 -826.818950055 Force two-norm initial, final = 0.968404 1.88418e-07 Force max component initial, final = 0.895923 1.60936e-07 Final line search alpha, max atom move = 1 1.60936e-07 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93098 | 0.93098 | 0.93098 | 0.0 | 80.30 Neigh | 0.083912 | 0.083912 | 0.083912 | 0.0 | 7.24 Comm | 0.041739 | 0.041739 | 0.041739 | 0.0 | 3.60 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.06 Other | | 0.1018 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 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 : 1255830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255830 -826.83167 -826.83167 -53.767363 28.606771 -35.400064 -154.50879 -826.83167 0 1255900 -826.83169 -826.83169 3.1248835 3.47828 0.36876049 5.5276101 -826.83169 0 1256000 -826.83169 -826.83169 -0.0020335455 -0.8204924 0.46687604 0.34751572 -826.83169 0 1256100 -826.83169 -826.83169 -0.016338684 -0.016836908 -0.01149213 -0.020687015 -826.83169 0 1256200 -826.83169 -826.83169 -0.0010840425 -0.00078069127 -0.0013390387 -0.0011323973 -826.83169 0 1256300 -826.83169 -826.83169 -4.8915058e-07 -6.7701603e-07 -2.3035791e-07 -5.6007781e-07 -826.83169 0 1256400 -826.83169 -826.83169 -1.4303346e-09 -8.3439489e-09 8.1164731e-09 -4.0635278e-09 -826.83169 0 1256500 -826.83169 -826.83169 6.9805808e-09 -1.5158147e-08 -6.9637275e-09 4.3063617e-08 -826.83169 0 1256543 -826.83169 -826.83169 -2.9423683e-09 2.4435382e-09 5.3507928e-09 -1.6621436e-08 -826.83169 0 Loop time of 0.947994 on 1 procs for 713 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 = -826.831666172 -826.831694176 -826.831694176 Force two-norm initial, final = 0.195843 2.36875e-11 Force max component initial, final = 0.181525 1.95277e-11 Final line search alpha, max atom move = 1 1.95277e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78665 | 0.78665 | 0.78665 | 0.0 | 82.98 Neigh | 0.039587 | 0.039587 | 0.039587 | 0.0 | 4.18 Comm | 0.033653 | 0.033653 | 0.033653 | 0.0 | 3.55 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.06 Other | | 0.08735 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 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 : 1256543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256543 -826.91486 -826.91486 -364.55001 199.96519 -236.70645 -1056.9088 -826.91486 0 1256600 -826.91616 -826.91616 -15.789905 -27.213517 9.2470561 -29.403253 -826.91616 0 1256700 -826.9162 -826.9162 2.1287143 1.9082609 1.910792 2.5670901 -826.9162 0 1256800 -826.9162 -826.9162 -0.10586464 0.50052008 0.14865835 -0.96677233 -826.9162 0 1256900 -826.9162 -826.9162 0.10209818 0.076122313 0.11065394 0.1195183 -826.9162 0 1257000 -826.9162 -826.9162 0.080006546 0.0618746 0.17607788 0.0020671599 -826.9162 0 1257100 -826.9162 -826.9162 0.0030178784 0.015573529 0.0063122876 -0.012832182 -826.9162 0 1257200 -826.9162 -826.9162 0.0005147893 -5.0427442e-05 0.00098044755 0.00061434779 -826.9162 0 1257300 -826.9162 -826.9162 -2.5204485e-07 -7.5036899e-05 -7.7700463e-05 0.00015198123 -826.9162 0 1257400 -826.9162 -826.9162 -1.6352448e-08 -1.3462109e-08 -1.3932015e-09 -3.4202033e-08 -826.9162 0 1257422 -826.9162 -826.9162 -9.2922124e-08 -1.551471e-07 -2.8871057e-08 -9.4748212e-08 -826.9162 0 Loop time of 1.23906 on 1 procs for 879 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 = -826.914863019 -826.916198632 -826.916198632 Force two-norm initial, final = 1.33955 2.18583e-10 Force max component initial, final = 1.24169 1.82255e-10 Final line search alpha, max atom move = 1 1.82255e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97098 | 0.97098 | 0.97098 | 0.0 | 78.36 Neigh | 0.11573 | 0.11573 | 0.11573 | 0.0 | 9.34 Comm | 0.045188 | 0.045188 | 0.045188 | 0.0 | 3.65 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.07 Other | | 0.1062 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 128 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257422 -827.0669 -827.0669 -654.19407 377.51283 -461.00413 -1879.0909 -827.0669 0 1257500 -827.07124 -827.07124 5.4657459 4.3789871 -2.7714428 14.789693 -827.07124 0 1257600 -827.07131 -827.07131 -0.55341584 -1.136557 -1.5017693 0.97807871 -827.07131 0 1257700 -827.07132 -827.07132 -8.1405269 -15.20254 -4.820964 -4.3980768 -827.07132 0 1257800 -827.07132 -827.07132 -0.091008297 -0.10893303 -0.075102805 -0.088989051 -827.07132 0 1257900 -827.07132 -827.07132 -0.04629322 -0.027296361 -0.076966343 -0.034616955 -827.07132 0 1258000 -827.07132 -827.07132 -0.026412071 -0.0053888034 -0.042880102 -0.030967308 -827.07132 0 1258100 -827.07132 -827.07132 -0.04405222 -0.11564009 0.016286835 -0.032803402 -827.07132 0 1258200 -827.07132 -827.07132 -0.00016091865 -0.001664725 0.0023796509 -0.0011976818 -827.07132 0 1258285 -827.07132 -827.07132 1.239453e-06 1.151427e-06 8.6354859e-07 1.7033835e-06 -827.07132 0 Loop time of 1.22726 on 1 procs for 863 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 = -827.066904189 -827.071317604 -827.071317604 Force two-norm initial, final = 2.39937 3.51449e-09 Force max component initial, final = 2.20745 2.00107e-09 Final line search alpha, max atom move = 1 2.00107e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96576 | 0.96576 | 0.96576 | 0.0 | 78.69 Neigh | 0.11169 | 0.11169 | 0.11169 | 0.0 | 9.10 Comm | 0.044545 | 0.044545 | 0.044545 | 0.0 | 3.63 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.1044 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 124 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 : 1258285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258285 -827.28391 -827.28391 -928.31287 515.07593 -658.68576 -2641.3288 -827.28391 0 1258300 -827.29146 -827.29146 -348.44118 -595.86867 252.08975 -701.54462 -827.29146 0 1258400 -827.29275 -827.29275 -7.6360767 16.494864 -13.304386 -26.098707 -827.29275 0 1258500 -827.29282 -827.29282 1.8789026 -5.2621468 -1.1896982 12.088553 -827.29282 0 1258600 -827.29282 -827.29282 -3.0671053 -8.7270036 -1.5334535 1.0591411 -827.29282 0 1258700 -827.29282 -827.29282 -1.0544906 -2.7911167 -0.2152405 -0.1571146 -827.29282 0 1258800 -827.29282 -827.29282 -0.21175183 0.59362023 -0.17278233 -1.0560934 -827.29282 0 1258900 -827.29282 -827.29282 -0.052507066 -0.081167805 -0.0097935791 -0.066559814 -827.29282 0 1259000 -827.29282 -827.29282 -0.0073692902 -0.018308026 0.0080037361 -0.01180358 -827.29282 0 1259100 -827.29282 -827.29282 -1.2263919e-05 -0.00014355499 0.0003788866 -0.00027212337 -827.29282 0 1259200 -827.29282 -827.29282 -1.1354857e-05 -1.1946426e-05 -7.1415231e-06 -1.4976623e-05 -827.29282 0 1259300 -827.29282 -827.29282 -8.9430559e-08 -7.8676462e-08 -7.6282598e-08 -1.1333262e-07 -827.29282 0 1259400 -827.29282 -827.29282 -3.3249367e-09 -1.3427683e-08 -5.7566593e-09 9.2095319e-09 -827.29282 0 1259408 -827.29282 -827.29282 -1.7843026e-09 7.5230841e-09 -3.6643614e-09 -9.2116304e-09 -827.29282 0 Loop time of 1.59799 on 1 procs for 1123 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 = -827.283911791 -827.292821072 -827.292821072 Force two-norm initial, final = 3.37285 2.12076e-11 Force max component initial, final = 3.10245 1.082e-11 Final line search alpha, max atom move = 1 1.082e-11 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.238 | 1.238 | 1.238 | 0.0 | 77.47 Neigh | 0.16368 | 0.16368 | 0.16368 | 0.0 | 10.24 Comm | 0.059678 | 0.059678 | 0.059678 | 0.0 | 3.73 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.06 Other | | 0.1354 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 182 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259408 -827.55857 -827.55857 -1154.0967 676.57783 -859.27999 -3279.5879 -827.55857 0 1259500 -827.57253 -827.57253 -52.116334 -17.266843 -102.81467 -36.267487 -827.57253 0 1259600 -827.57264 -827.57264 2.5984792 14.806648 0.86100941 -7.8722199 -827.57264 0 1259700 -827.57265 -827.57265 0.9242253 -7.3800907 -2.1417645 12.294531 -827.57265 0 1259800 -827.57265 -827.57265 -0.15298729 -0.8284309 0.15246313 0.21700589 -827.57265 0 1259900 -827.57265 -827.57265 -0.033746537 0.15754015 -0.032669593 -0.22611017 -827.57265 0 1260000 -827.57265 -827.57265 0.0055883572 0.010354875 -0.00074080832 0.0071510046 -827.57265 0 1260019 -827.57265 -827.57265 0.00011584542 -0.00059779728 0.00090743673 3.7896814e-05 -827.57265 0 Loop time of 0.936406 on 1 procs for 611 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 = -827.558572996 -827.572649969 -827.572649969 Force two-norm initial, final = 4.20828 3.09592e-06 Force max component initial, final = 3.85137 1.06543e-06 Final line search alpha, max atom move = 1 1.06543e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67372 | 0.67372 | 0.67372 | 0.0 | 71.95 Neigh | 0.15131 | 0.15131 | 0.15131 | 0.0 | 16.16 Comm | 0.036332 | 0.036332 | 0.036332 | 0.0 | 3.88 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.07438 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260019 -827.87735 -827.87735 -1317.1105 825.76619 -1054.7186 -3722.3791 -827.87735 0 1260100 -827.89561 -827.89561 9.4236529 -31.723026 3.0621973 56.931787 -827.89561 0 1260200 -827.89589 -827.89589 9.5928672 -1.4243749 -2.6315513 32.834528 -827.89589 0 1260300 -827.89589 -827.89589 0.1740173 -8.9641117 8.6214078 0.86475572 -827.89589 0 1260400 -827.8959 -827.8959 0.55271151 0.78921131 0.86986218 -0.00093895231 -827.8959 0 1260500 -827.8959 -827.8959 -0.75652485 -0.2137028 -1.5748951 -0.48097662 -827.8959 0 1260600 -827.8959 -827.8959 0.0076785675 -0.0714641 0.059114234 0.035385569 -827.8959 0 1260700 -827.8959 -827.8959 0.00036890259 -3.4278526e-05 -0.0058640917 0.007005078 -827.8959 0 1260800 -827.8959 -827.8959 -4.7014094e-08 -2.7156387e-07 -7.0245028e-08 2.0076662e-07 -827.8959 0 1260848 -827.8959 -827.8959 1.1696662e-08 7.9871364e-09 1.0788359e-08 1.6314491e-08 -827.8959 0 Loop time of 1.22543 on 1 procs for 829 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 = -827.877354798 -827.895895698 -827.895895698 Force two-norm initial, final = 4.81414 3.85253e-11 Force max component initial, final = 4.37028 1.9155e-11 Final line search alpha, max atom move = 1 1.9155e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91639 | 0.91639 | 0.91639 | 0.0 | 74.78 Neigh | 0.16163 | 0.16163 | 0.16163 | 0.0 | 13.19 Comm | 0.046252 | 0.046252 | 0.046252 | 0.0 | 3.77 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.1002 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 178 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260848 -828.21432 -828.21432 -1355.6107 1005.008 -1224.8179 -3847.0223 -828.21432 0 1260900 -828.23315 -828.23315 227.93141 119.84631 429.22104 134.7269 -828.23315 0 1261000 -828.23441 -828.23441 2.3392309 2.5105913 1.1435644 3.363537 -828.23441 0 1261100 -828.23441 -828.23441 5.5013958 4.0349856 12.640552 -0.17134981 -828.23441 0 1261200 -828.23441 -828.23441 -0.21089474 0.090207052 0.023950539 -0.7468418 -828.23441 0 1261300 -828.23441 -828.23441 -0.066204948 -0.094881779 -0.12064152 0.016908459 -828.23441 0 1261400 -828.23441 -828.23441 -0.021434506 -0.085531531 -0.042911649 0.064139661 -828.23441 0 1261500 -828.23441 -828.23441 -0.014962096 -0.035965699 -0.01505187 0.0061312813 -828.23441 0 1261600 -828.23441 -828.23441 -0.00010504127 0.00035133424 -0.0015237342 0.00085727619 -828.23441 0 1261666 -828.23441 -828.23441 0.0016376752 0.00096647806 0.0015281405 0.0024184072 -828.23441 0 Loop time of 1.46566 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.214317004 -828.234414312 -828.234414312 Force two-norm initial, final = 5.05832 3.5614e-06 Force max component initial, final = 4.51535 2.83871e-06 Final line search alpha, max atom move = 1 2.83871e-06 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90173 | 0.90173 | 0.90173 | 0.0 | 61.52 Neigh | 0.4186 | 0.4186 | 0.4186 | 0.0 | 28.56 Comm | 0.045467 | 0.045467 | 0.045467 | 0.0 | 3.10 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.05 Other | | 0.09896 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 176 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1261666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261666 -828.525 -828.525 -1244.8478 1156.5619 -1355.7373 -3535.368 -828.525 0 1261700 -828.54078 -828.54078 113.9212 223.167 181.29884 -62.702231 -828.54078 0 1261800 -828.54184 -828.54184 2.747961 -12.004249 1.8411183 18.407013 -828.54184 0 1261900 -828.54185 -828.54185 -9.6109914 -10.414547 -17.466541 -0.95188616 -828.54185 0 1262000 -828.54185 -828.54185 0.68002776 2.4456986 -0.061219492 -0.34439581 -828.54185 0 1262100 -828.54185 -828.54185 -0.57085667 -1.3070003 -0.40015106 -0.0054186122 -828.54185 0 1262200 -828.54185 -828.54185 -0.073565689 -0.16598362 -0.044190481 -0.010522967 -828.54185 0 1262300 -828.54185 -828.54185 -0.18630887 -0.030873138 -0.20037973 -0.32767374 -828.54185 0 1262400 -828.54185 -828.54185 0.0011193212 0.0068786668 0.0038528089 -0.0073735122 -828.54185 0 1262500 -828.54185 -828.54185 6.4451274e-05 3.701095e-05 -4.8465387e-05 0.00020480826 -828.54185 0 1262600 -828.54185 -828.54185 3.1375461e-05 1.8643386e-05 7.9877101e-06 6.7495286e-05 -828.54185 0 1262700 -828.54185 -828.54185 6.5292691e-08 -1.922458e-06 2.2880064e-06 -1.696703e-07 -828.54185 0 1262800 -828.54185 -828.54185 5.8586837e-08 8.2260124e-08 -7.4625548e-08 1.6812593e-07 -828.54185 0 Loop time of 1.59393 on 1 procs for 1134 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 = -828.525000285 -828.541849609 -828.541849609 Force two-norm initial, final = 4.79926 2.5043e-10 Force max component initial, final = 4.14839 1.97291e-10 Final line search alpha, max atom move = 1 1.97291e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2545 | 1.2545 | 1.2545 | 0.0 | 78.71 Neigh | 0.14104 | 0.14104 | 0.14104 | 0.0 | 8.85 Comm | 0.058725 | 0.058725 | 0.058725 | 0.0 | 3.68 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.06 Other | | 0.1384 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262800 -828.74446 -828.74446 -837.67767 1310.3012 -1403.7953 -2419.5389 -828.74446 0 1262900 -828.75261 -828.75261 32.081933 -49.330501 94.419969 51.156331 -828.75261 0 1263000 -828.75271 -828.75271 -8.9953563 -15.342512 -9.7529168 -1.89064 -828.75271 0 1263100 -828.75271 -828.75271 0.34425267 0.99469728 -0.91099019 0.94905091 -828.75271 0 1263200 -828.75271 -828.75271 0.25651743 -0.34103784 0.46175931 0.64883084 -828.75271 0 1263289 -828.75271 -828.75271 0.0069107842 -0.0068379165 0.055864554 -0.028294285 -828.75271 0 Loop time of 0.746752 on 1 procs for 489 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 = -828.744457379 -828.752709202 -828.752709202 Force two-norm initial, final = 3.72055 0.000158492 Force max component initial, final = 2.83837 6.55353e-05 Final line search alpha, max atom move = 1 6.55353e-05 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53818 | 0.53818 | 0.53818 | 0.0 | 72.07 Neigh | 0.11793 | 0.11793 | 0.11793 | 0.0 | 15.79 Comm | 0.029099 | 0.029099 | 0.029099 | 0.0 | 3.90 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.06 Other | | 0.06104 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 1263289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263289 -828.79366 -828.79366 -131.22981 1412.4113 -1334.551 -471.54976 -828.79366 0 1263300 -828.79425 -828.79425 8.1671148 333.26843 -222.07099 -86.696099 -828.79425 0 1263400 -828.79433 -828.79433 1.6694336 1.6161763 1.1359493 2.2561751 -828.79433 0 1263500 -828.79433 -828.79433 -6.3137554e-05 -0.37904821 -0.146072 0.52493079 -828.79433 0 1263600 -828.79433 -828.79433 0.3059545 1.1724619 0.66649591 -0.92109432 -828.79433 0 1263700 -828.79433 -828.79433 -0.030293034 0.011586927 -0.033583987 -0.068882043 -828.79433 0 1263800 -828.79433 -828.79433 -0.0028509715 -0.0043458336 -0.0062565325 0.0020494515 -828.79433 0 1263860 -828.79433 -828.79433 -1.6255696e-05 -0.00018695713 -0.00013656422 0.00027475426 -828.79433 0 Loop time of 0.791127 on 1 procs for 571 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 = -828.793662523 -828.794329835 -828.794329835 Force two-norm initial, final = 2.3525 7.78413e-07 Force max component initial, final = 1.65664 3.22269e-07 Final line search alpha, max atom move = 1 3.22269e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63169 | 0.63169 | 0.63169 | 0.0 | 79.85 Neigh | 0.060941 | 0.060941 | 0.060941 | 0.0 | 7.70 Comm | 0.028702 | 0.028702 | 0.028702 | 0.0 | 3.63 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.06 Other | | 0.06919 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 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 : 1263860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263860 -828.61253 -828.61253 774.15092 1390.0638 -1141.4901 2073.8791 -828.61253 0 1263900 -828.61777 -828.61777 71.758942 210.51833 43.888588 -39.130089 -828.61777 0 1264000 -828.61811 -828.61811 -2.079668 -5.0858028 -2.0339032 0.88070206 -828.61811 0 1264100 -828.61812 -828.61812 -4.3247671 1.5045773 -7.8099106 -6.6689679 -828.61812 0 1264200 -828.61812 -828.61812 1.0454317 -0.037053714 3.910921 -0.73757212 -828.61812 0 1264300 -828.61812 -828.61812 -0.00085980235 -0.0018230197 -0.0013302283 0.0005738409 -828.61812 0 1264400 -828.61812 -828.61812 -0.00031809364 9.9741363e-05 -0.00060995313 -0.00044406916 -828.61812 0 1264500 -828.61812 -828.61812 -2.2767311e-05 -2.595988e-05 -1.9616293e-05 -2.2725759e-05 -828.61812 0 1264547 -828.61812 -828.61812 8.8103706e-07 9.6018466e-07 1.5618777e-06 1.210488e-07 -828.61812 0 Loop time of 1.01291 on 1 procs for 687 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 = -828.612533773 -828.618121044 -828.618121044 Force two-norm initial, final = 3.30091 2.16283e-09 Force max component initial, final = 2.43242 1.83245e-09 Final line search alpha, max atom move = 1 1.83245e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77562 | 0.77562 | 0.77562 | 0.0 | 76.57 Neigh | 0.11594 | 0.11594 | 0.11594 | 0.0 | 11.45 Comm | 0.037351 | 0.037351 | 0.037351 | 0.0 | 3.69 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.06 Other | | 0.08327 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 129 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 : 1264547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264547 -828.20186 -828.20186 1749.0153 1222.6797 -845.39003 4869.7562 -828.20186 0 1264600 -828.22922 -828.22922 -507.13734 -43.537373 -840.67947 -637.19518 -828.22922 0 1264700 -828.22998 -828.22998 1.8635508 23.619513 -13.507533 -4.5213278 -828.22998 0 1264800 -828.22999 -828.22999 -5.3065696 -5.1241295 -10.665757 -0.12982212 -828.22999 0 1264900 -828.22999 -828.22999 -0.15686031 -1.3327218 0.52474738 0.33739347 -828.22999 0 1265000 -828.22999 -828.22999 -0.36763133 -0.59578746 -0.008623982 -0.49848256 -828.22999 0 1265019 -828.22999 -828.22999 0.063162165 0.12468055 -0.036071765 0.10087771 -828.22999 0 Loop time of 0.733641 on 1 procs for 472 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 = -828.201862354 -828.229989263 -828.229989263 Force two-norm initial, final = 6.20999 0.000279265 Force max component initial, final = 5.71245 0.000146298 Final line search alpha, max atom move = 1 0.000146298 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51789 | 0.51789 | 0.51789 | 0.0 | 70.59 Neigh | 0.12912 | 0.12912 | 0.12912 | 0.0 | 17.60 Comm | 0.028892 | 0.028892 | 0.028892 | 0.0 | 3.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.06 Other | | 0.05722 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 144 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265019 -827.63123 -827.63123 2541.0039 950.91105 -523.87056 7195.9711 -827.63123 0 1265100 -827.68801 -827.68801 1.0834645 -20.639646 -61.936886 85.826926 -827.68801 0 1265200 -827.68884 -827.68884 -104.13561 -49.510798 -145.99918 -116.89684 -827.68884 0 1265300 -827.68887 -827.68887 3.1744717 0.84776318 5.4318311 3.2438208 -827.68887 0 1265400 -827.68888 -827.68888 -1.51562 -0.24235908 -2.2460583 -2.0584427 -827.68888 0 1265500 -827.68888 -827.68888 1.6682393 1.7519971 2.1489887 1.1037323 -827.68888 0 1265600 -827.68888 -827.68888 -0.19143352 -0.4882283 0.48874461 -0.57481686 -827.68888 0 1265700 -827.68888 -827.68888 -0.087106285 -0.088573286 0.12586852 -0.29861408 -827.68888 0 1265800 -827.68888 -827.68888 0.019185743 0.017444333 0.00098901274 0.039123884 -827.68888 0 1265900 -827.68888 -827.68888 0.00044728521 0.0005905722 0.0016205657 -0.00086928229 -827.68888 0 1266000 -827.68888 -827.68888 5.9331672e-05 0.00034183493 -0.00069028288 0.00052644296 -827.68888 0 1266100 -827.68888 -827.68888 3.2910646e-06 5.2445037e-05 5.4412002e-05 -9.6983845e-05 -827.68888 0 1266158 -827.68888 -827.68888 7.3653999e-09 3.6966549e-08 -5.8116325e-08 4.3245975e-08 -827.68888 0 Loop time of 1.66232 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.631234685 -827.688875941 -827.688875941 Force two-norm initial, final = 8.8926 3.80904e-10 Force max component initial, final = 8.44383 8.68294e-11 Final line search alpha, max atom move = 1 8.68294e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.2615 | 1.2615 | 0.0 | 75.89 Neigh | 0.19966 | 0.19966 | 0.19966 | 0.0 | 12.01 Comm | 0.06215 | 0.06215 | 0.06215 | 0.0 | 3.74 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.06 Other | | 0.1378 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266158 -826.99494 -826.99494 2938.8645 547.80978 -275.35091 8544.1345 -826.99494 0 1266200 -827.06908 -827.06908 475.5728 -120.92132 308.15031 1239.4894 -827.06908 0 1266300 -827.0726 -827.0726 35.083073 37.508825 53.334569 14.405825 -827.0726 0 1266400 -827.07275 -827.07275 -12.325146 -21.622865 16.703579 -32.056152 -827.07275 0 1266500 -827.07275 -827.07275 0.61685305 3.7183241 -1.585152 -0.28261296 -827.07275 0 1266600 -827.07276 -827.07276 -0.36156723 -0.44137781 -0.358967 -0.28435687 -827.07276 0 1266700 -827.07276 -827.07276 -0.11174393 -0.21040867 -0.10938984 -0.015433286 -827.07276 0 1266800 -827.07276 -827.07276 0.0044989239 0.0063230319 -0.0036668006 0.01084054 -827.07276 0 1266900 -827.07276 -827.07276 -0.00065260386 -0.00061640623 -0.00069835992 -0.00064304543 -827.07276 0 1267000 -827.07276 -827.07276 3.750473e-08 -4.1891133e-08 -5.5326138e-07 7.076667e-07 -827.07276 0 1267077 -827.07276 -827.07276 -4.634755e-08 -3.3690657e-08 -7.7374466e-08 -2.7977526e-08 -827.07276 0 Loop time of 1.36626 on 1 procs for 919 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 = -826.994936209 -827.072755453 -827.072755453 Force two-norm initial, final = 10.4703 1.26727e-10 Force max component initial, final = 10.0304 9.08807e-11 Final line search alpha, max atom move = 1 9.08807e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 73.86 Neigh | 0.19263 | 0.19263 | 0.19263 | 0.0 | 14.10 Comm | 0.052322 | 0.052322 | 0.052322 | 0.0 | 3.83 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.1113 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 215 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267077 -826.36356 -826.36356 3028.7643 190.11099 -99.068629 8995.2506 -826.36356 0 1267100 -826.43893 -826.43893 -128.76928 -75.161128 -105.44438 -205.70232 -826.43893 0 1267200 -826.44682 -826.44682 38.108925 50.332003 28.378465 35.616307 -826.44682 0 1267300 -826.44712 -826.44712 -15.221083 -6.7312535 -28.244364 -10.68763 -826.44712 0 1267400 -826.44714 -826.44714 -0.66114169 -0.73810603 0.64791049 -1.8932295 -826.44714 0 1267446 -826.44714 -826.44714 0.14822244 -0.089719814 0.23363066 0.30075647 -826.44714 0 Loop time of 0.622388 on 1 procs for 369 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 = -826.363561612 -826.447135246 -826.447135246 Force two-norm initial, final = 10.9924 0.000645335 Force max component initial, final = 10.5656 0.000353237 Final line search alpha, max atom move = 1 0.000353237 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40587 | 0.40587 | 0.40587 | 0.0 | 65.21 Neigh | 0.14513 | 0.14513 | 0.14513 | 0.0 | 23.32 Comm | 0.025571 | 0.025571 | 0.025571 | 0.0 | 4.11 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.05 Other | | 0.04541 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 161 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267446 -825.77803 -825.77803 2882.5941 -73.442581 -24.419694 8745.6447 -825.77803 0 1267500 -825.85197 -825.85197 89.682599 38.886754 139.66787 90.493171 -825.85197 0 1267600 -825.85572 -825.85572 4.3028482 54.421816 -53.685894 12.172623 -825.85572 0 1267700 -825.85579 -825.85579 -0.88921618 -1.1576447 -1.7171349 0.20713107 -825.85579 0 1267800 -825.85579 -825.85579 0.99379659 1.4895118 2.2231336 -0.73125559 -825.85579 0 1267900 -825.85579 -825.85579 1.851558 2.739092 2.9130693 -0.097487387 -825.85579 0 1268000 -825.85579 -825.85579 0.0014585497 0.0032736662 -0.0071376444 0.0082396274 -825.85579 0 1268100 -825.85579 -825.85579 0.0072679005 0.0041016406 0.011004074 0.0066979867 -825.85579 0 1268163 -825.85579 -825.85579 -0.0003647934 -0.00032801877 -0.00030360291 -0.0004627585 -825.85579 0 Loop time of 1.14461 on 1 procs for 717 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 = -825.778033799 -825.855793533 -825.855793533 Force two-norm initial, final = 10.6786 8.28799e-07 Force max component initial, final = 10.2784 5.43832e-07 Final line search alpha, max atom move = 1 5.43832e-07 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78844 | 0.78844 | 0.78844 | 0.0 | 68.88 Neigh | 0.22033 | 0.22033 | 0.22033 | 0.0 | 19.25 Comm | 0.046517 | 0.046517 | 0.046517 | 0.0 | 4.06 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.05 Other | | 0.08858 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 243 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268163 -825.25578 -825.25578 2633.9198 -239.21612 62.289369 8078.686 -825.25578 0 1268200 -825.31732 -825.31732 -19.526721 97.070356 14.891084 -170.5416 -825.31732 0 1268300 -825.32143 -825.32143 -12.018715 8.6045815 -37.408354 -7.2523714 -825.32143 0 1268400 -825.32161 -825.32161 -28.540988 -29.28277 -13.738871 -42.601323 -825.32161 0 1268500 -825.32162 -825.32162 0.45046526 0.45034141 0.37220782 0.52884654 -825.32162 0 1268600 -825.32162 -825.32162 0.32243226 0.42415556 0.49484257 0.048298648 -825.32162 0 1268700 -825.32162 -825.32162 -0.038574498 -0.011144881 -0.037280219 -0.067298393 -825.32162 0 1268800 -825.32162 -825.32162 -0.0004565458 -0.0020926556 -0.00044648113 0.0011694993 -825.32162 0 1268900 -825.32162 -825.32162 -1.3444536e-06 -2.035325e-06 -6.6938899e-07 -1.3286468e-06 -825.32162 0 1269000 -825.32162 -825.32162 3.3771548e-08 1.7922495e-08 6.7725888e-08 1.5666262e-08 -825.32162 0 1269058 -825.32162 -825.32162 -7.9958786e-08 -1.0595709e-07 -3.5048762e-08 -9.887051e-08 -825.32162 0 Loop time of 1.29198 on 1 procs for 895 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 = -825.255782945 -825.321619229 -825.321619229 Force two-norm initial, final = 9.86222 1.9351e-10 Force max component initial, final = 9.49999 1.24678e-10 Final line search alpha, max atom move = 1 1.24678e-10 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98889 | 0.98889 | 0.98889 | 0.0 | 76.54 Neigh | 0.14409 | 0.14409 | 0.14409 | 0.0 | 11.15 Comm | 0.048605 | 0.048605 | 0.048605 | 0.0 | 3.76 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1095 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 158 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 : 1269058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269058 -825.44391 -825.44391 -546.67857 -125.28819 176.53587 -1691.2834 -825.44391 0 1269100 -825.44709 -825.44709 -66.025487 -26.197099 -10.180134 -161.69923 -825.44709 0 1269200 -825.44732 -825.44732 10.770448 24.032295 -0.27075461 8.5498035 -825.44732 0 1269300 -825.44732 -825.44732 5.178831 -3.6747765 13.782624 5.4286452 -825.44732 0 1269400 -825.44732 -825.44732 -0.22222853 -2.662247 -1.054816 3.0503775 -825.44732 0 1269500 -825.44732 -825.44732 -0.083287662 0.038729835 -0.070571473 -0.21802135 -825.44732 0 1269600 -825.44732 -825.44732 -0.0018034712 -0.0092031628 0.034624889 -0.03083214 -825.44732 0 1269700 -825.44732 -825.44732 -0.046032623 -0.04191912 -0.034663301 -0.061515449 -825.44732 0 1269800 -825.44732 -825.44732 -1.3415626e-05 -4.6976501e-05 -4.0448148e-05 4.7177772e-05 -825.44732 0 1269900 -825.44732 -825.44732 -1.6622971e-07 4.0845013e-07 -7.6439705e-07 -1.4274221e-07 -825.44732 0 1269952 -825.44732 -825.44732 -8.3003025e-09 -2.6560565e-08 -1.6189225e-08 1.7848883e-08 -825.44732 0 Loop time of 1.27998 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.443910445 -825.447324699 -825.447324699 Force two-norm initial, final = 2.07867 6.76785e-11 Force max component initial, final = 1.98993 3.12466e-11 Final line search alpha, max atom move = 1 3.12466e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99387 | 0.99387 | 0.99387 | 0.0 | 77.65 Neigh | 0.12402 | 0.12402 | 0.12402 | 0.0 | 9.69 Comm | 0.048595 | 0.048595 | 0.048595 | 0.0 | 3.80 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.1126 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 136 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 : 1269952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269952 -824.92942 -824.92942 2329.9001 -305.63492 117.19008 7178.145 -824.92942 0 1270000 -824.979 -824.979 54.198558 57.328179 13.345911 91.921585 -824.979 0 1270100 -824.98105 -824.98105 61.597133 53.164848 92.739891 38.88666 -824.98105 0 1270200 -824.98113 -824.98113 -4.5138604 -6.64778 -11.207347 4.3135456 -824.98113 0 1270300 -824.98113 -824.98113 0.24297177 0.22289205 0.43013136 0.0758919 -824.98113 0 1270400 -824.98113 -824.98113 0.020045073 0.0065380555 0.0043062404 0.049290923 -824.98113 0 1270500 -824.98113 -824.98113 -0.0006004765 -0.0089049585 0.0023891201 0.004714409 -824.98113 0 1270600 -824.98113 -824.98113 0.0024817923 0.0029178251 0.00068817178 0.00383938 -824.98113 0 1270700 -824.98113 -824.98113 8.1579932e-07 4.5836488e-05 1.2283973e-05 -5.5673064e-05 -824.98113 0 1270800 -824.98113 -824.98113 3.6301965e-08 -1.1323542e-07 2.8682406e-07 -6.4682745e-08 -824.98113 0 1270823 -824.98113 -824.98113 -7.0523956e-09 3.8487984e-09 -1.1280327e-08 -1.3725658e-08 -824.98113 0 Loop time of 1.25629 on 1 procs for 871 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 = -824.929423602 -824.981129152 -824.981129152 Force two-norm initial, final = 8.7601 3.27597e-11 Force max component initial, final = 8.44453 1.61469e-11 Final line search alpha, max atom move = 1 1.61469e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96317 | 0.96317 | 0.96317 | 0.0 | 76.67 Neigh | 0.13707 | 0.13707 | 0.13707 | 0.0 | 10.91 Comm | 0.047752 | 0.047752 | 0.047752 | 0.0 | 3.80 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.1074 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270823 -824.54546 -824.54546 1951.1737 -409.05261 130.70766 6131.8659 -824.54546 0 1270900 -824.58311 -824.58311 -295.92697 -336.75367 -242.07893 -308.94831 -824.58311 0 1271000 -824.58382 -824.58382 3.0759667 -4.1701747 8.1513295 5.2467452 -824.58382 0 1271100 -824.58383 -824.58383 -5.6372821 0.8206439 -7.969231 -9.7632592 -824.58383 0 1271200 -824.58383 -824.58383 -0.075870509 -0.081146204 -0.084221535 -0.062243788 -824.58383 0 1271300 -824.58383 -824.58383 -0.011419525 -0.015897526 -0.0066033766 -0.011757673 -824.58383 0 1271400 -824.58383 -824.58383 2.0400955e-05 1.7521678e-05 2.2144715e-05 2.1536471e-05 -824.58383 0 1271500 -824.58383 -824.58383 -7.9558001e-08 -1.6454394e-07 -2.4212506e-07 1.67995e-07 -824.58383 0 1271591 -824.58383 -824.58383 8.722505e-08 -8.0790374e-08 9.3246309e-08 2.4921921e-07 -824.58383 0 Loop time of 1.14904 on 1 procs for 768 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 = -824.545461307 -824.583829593 -824.583829593 Force two-norm initial, final = 7.49457 3.32069e-10 Force max component initial, final = 7.21727 2.93331e-10 Final line search alpha, max atom move = 1 2.93331e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84923 | 0.84923 | 0.84923 | 0.0 | 73.91 Neigh | 0.15819 | 0.15819 | 0.15819 | 0.0 | 13.77 Comm | 0.045644 | 0.045644 | 0.045644 | 0.0 | 3.97 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.06 Other | | 0.09516 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 174 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271591 -824.22802 -824.22802 1616.8767 -380.13469 110.73652 5120.0284 -824.22802 0 1271600 -824.24818 -824.24818 -595.01821 474.06719 -3800.0349 1540.9131 -824.24818 0 1271700 -824.25477 -824.25477 -141.92051 -80.84517 9.9870671 -354.90343 -824.25477 0 1271800 -824.25496 -824.25496 -2.8491865 -1.1827489 -2.9663593 -4.3984514 -824.25496 0 1271900 -824.25497 -824.25497 2.8661259 -2.2800443 5.4736564 5.4047656 -824.25497 0 1272000 -824.25497 -824.25497 2.6369559 1.8576353 3.9383399 2.1148925 -824.25497 0 1272100 -824.25497 -824.25497 0.056746352 -0.0049723702 0.31857078 -0.14335936 -824.25497 0 1272200 -824.25497 -824.25497 0.0037894914 0.036218682 -0.0097769312 -0.015073277 -824.25497 0 1272300 -824.25497 -824.25497 0.0001557744 0.0010818471 -0.0008205036 0.00020597971 -824.25497 0 1272400 -824.25497 -824.25497 5.4240123e-08 4.108525e-10 4.1880229e-08 1.2042929e-07 -824.25497 0 1272406 -824.25497 -824.25497 1.142377e-08 1.7291571e-08 -2.0904294e-09 1.9070167e-08 -824.25497 0 Loop time of 1.2705 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 = -824.228018401 -824.254974878 -824.254974878 Force two-norm initial, final = 6.2587 3.41005e-11 Force max component initial, final = 6.02893 2.24555e-11 Final line search alpha, max atom move = 1 2.24555e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9005 | 0.9005 | 0.9005 | 0.0 | 70.88 Neigh | 0.21754 | 0.21754 | 0.21754 | 0.0 | 17.12 Comm | 0.050656 | 0.050656 | 0.050656 | 0.0 | 3.99 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.06 Other | | 0.1009 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 240 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272406 -823.97509 -823.97509 1256.6784 -371.83696 75.166763 4066.7053 -823.97509 0 1272500 -823.99222 -823.99222 -91.428944 -99.372277 -22.979802 -151.93475 -823.99222 0 1272600 -823.99244 -823.99244 -9.4458855 25.124585 -16.547729 -36.914512 -823.99244 0 1272700 -823.99246 -823.99246 0.19695105 0.073210431 0.044666612 0.47297612 -823.99246 0 1272800 -823.99246 -823.99246 -0.30980508 -0.65333613 -0.13659782 -0.13948129 -823.99246 0 1272900 -823.99246 -823.99246 -0.013637968 -0.0052661486 0.0066127208 -0.042260477 -823.99246 0 1272906 -823.99246 -823.99246 -0.0022415221 -0.0050547828 -0.036532723 0.034862939 -823.99246 0 Loop time of 0.792718 on 1 procs for 500 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 = -823.975085635 -823.992458037 -823.992458037 Force two-norm initial, final = 4.9785 6.0513e-05 Force max component initial, final = 4.7904 4.30455e-05 Final line search alpha, max atom move = 1 4.30455e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55217 | 0.55217 | 0.55217 | 0.0 | 69.66 Neigh | 0.14526 | 0.14526 | 0.14526 | 0.0 | 18.32 Comm | 0.032434 | 0.032434 | 0.032434 | 0.0 | 4.09 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.05 Other | | 0.06233 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272906 -823.78386 -823.78386 961.15008 -281.9051 69.833237 3095.5221 -823.78386 0 1273000 -823.7938 -823.7938 -60.421748 46.725726 -207.56464 -20.426335 -823.7938 0 1273100 -823.79399 -823.79399 -4.2830833 -18.3 -5.115427 10.566177 -823.79399 0 1273200 -823.79399 -823.79399 -0.2091051 -0.18697925 -0.39541498 -0.044921069 -823.79399 0 1273300 -823.79399 -823.79399 -0.0706304 -0.029455553 0.059599506 -0.24203515 -823.79399 0 1273400 -823.79399 -823.79399 -0.33113921 -0.29719736 0.31303052 -1.0092508 -823.79399 0 1273479 -823.79399 -823.79399 0.023534843 0.11311269 0.026175897 -0.068684056 -823.79399 0 Loop time of 0.844732 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.783859894 -823.793990261 -823.793990261 Force two-norm initial, final = 3.78785 0.000198428 Force max component initial, final = 3.64748 0.000133315 Final line search alpha, max atom move = 1 0.000133315 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63351 | 0.63351 | 0.63351 | 0.0 | 75.00 Neigh | 0.10709 | 0.10709 | 0.10709 | 0.0 | 12.68 Comm | 0.032521 | 0.032521 | 0.032521 | 0.0 | 3.85 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.06 Other | | 0.07099 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 118 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273479 -823.65205 -823.65205 662.65904 -209.11186 62.499753 2134.5892 -823.65205 0 1273500 -823.65628 -823.65628 -966.08566 -1053.11 -1030.8954 -814.25152 -823.65628 0 1273600 -823.65693 -823.65693 -26.536222 -55.975072 15.166358 -38.799952 -823.65693 0 1273700 -823.65693 -823.65693 -2.6726179 -1.5507084 -1.34525 -5.1218954 -823.65693 0 1273800 -823.65693 -823.65693 -0.046681411 0.03218188 -0.071832539 -0.10039357 -823.65693 0 1273900 -823.65693 -823.65693 -0.10230477 -0.054223564 -0.068178652 -0.1845121 -823.65693 0 1274000 -823.65693 -823.65693 -0.00042557726 -0.020412763 -0.023021733 0.042157764 -823.65693 0 1274100 -823.65693 -823.65693 -0.048159453 -0.068601518 -0.068018168 -0.0078586715 -823.65693 0 1274200 -823.65693 -823.65693 0.0061211559 -0.007046719 0.015901557 0.0095086296 -823.65693 0 1274300 -823.65693 -823.65693 -0.00040152834 0.00085787676 -0.0022380752 0.00017561338 -823.65693 0 1274400 -823.65693 -823.65693 -5.0625181e-07 -1.4824347e-06 -8.0067844e-07 7.6435771e-07 -823.65693 0 1274477 -823.65693 -823.65693 -2.6951029e-08 -1.3001839e-07 1.8704784e-08 3.0460517e-08 -823.65693 0 Loop time of 1.37506 on 1 procs for 998 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 = -823.652052611 -823.656932109 -823.656932109 Force two-norm initial, final = 2.61335 1.67605e-10 Force max component initial, final = 2.51579 1.53265e-10 Final line search alpha, max atom move = 1 1.53265e-10 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.104 | 1.104 | 1.104 | 0.0 | 80.29 Neigh | 0.096222 | 0.096222 | 0.096222 | 0.0 | 7.00 Comm | 0.050727 | 0.050727 | 0.050727 | 0.0 | 3.69 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.06 Other | | 0.123 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 106 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 : 1274477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274477 -823.57764 -823.57764 382.93013 -81.832149 23.612896 1207.0097 -823.57764 0 1274500 -823.57902 -823.57902 -113.93491 -24.115894 -183.9649 -133.72393 -823.57902 0 1274600 -823.57921 -823.57921 9.1470417 27.418894 10.915331 -10.8931 -823.57921 0 1274700 -823.57922 -823.57922 -0.058045489 -0.583418 -0.71318991 1.1224714 -823.57922 0 1274800 -823.57922 -823.57922 0.6593368 0.058598705 1.0322033 0.8872084 -823.57922 0 1274900 -823.57922 -823.57922 0.110275 0.16265414 -0.057138695 0.22530955 -823.57922 0 1275000 -823.57922 -823.57922 0.010049618 -0.014243599 0.027315917 0.017076536 -823.57922 0 1275100 -823.57922 -823.57922 0.00066142094 0.00043358983 0.0015010749 4.95981e-05 -823.57922 0 1275114 -823.57922 -823.57922 0.001927153 0.0012101847 0.0035722283 0.0009990461 -823.57922 0 Loop time of 0.94588 on 1 procs for 637 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 = -823.57764289 -823.579218154 -823.579218154 Force two-norm initial, final = 1.47336 4.98308e-06 Force max component initial, final = 1.4228 4.21124e-06 Final line search alpha, max atom move = 1 4.21124e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72027 | 0.72027 | 0.72027 | 0.0 | 76.15 Neigh | 0.10933 | 0.10933 | 0.10933 | 0.0 | 11.56 Comm | 0.036038 | 0.036038 | 0.036038 | 0.0 | 3.81 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.06 Other | | 0.07957 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275114 -823.56036 -823.56036 89.828769 -34.135315 12.537673 291.08395 -823.56036 0 1275200 -823.56045 -823.56045 1.1483915 0.88420393 1.1068269 1.4541437 -823.56045 0 1275300 -823.56045 -823.56045 -0.80229133 0.089006038 -1.5637757 -0.93210436 -823.56045 0 1275400 -823.56045 -823.56045 -0.09957373 -0.25021717 0.050968204 -0.099472228 -823.56045 0 1275500 -823.56045 -823.56045 -0.37205702 -0.48723723 -0.55739532 -0.071538499 -823.56045 0 1275600 -823.56045 -823.56045 -0.00032433992 -0.0019996845 -0.00093801972 0.0019646844 -823.56045 0 1275700 -823.56045 -823.56045 -0.00015534365 0.00021325841 -0.00017803943 -0.00050124993 -823.56045 0 1275722 -823.56045 -823.56045 -6.9503759e-06 -6.3558711e-05 9.8224929e-07 4.1725334e-05 -823.56045 0 Loop time of 0.84526 on 1 procs for 608 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 = -823.560360489 -823.560454684 -823.560454684 Force two-norm initial, final = 0.357231 1.34213e-07 Force max component initial, final = 0.343156 7.49307e-08 Final line search alpha, max atom move = 1 7.49307e-08 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6781 | 0.6781 | 0.6781 | 0.0 | 80.22 Neigh | 0.058577 | 0.058577 | 0.058577 | 0.0 | 6.93 Comm | 0.031461 | 0.031461 | 0.031461 | 0.0 | 3.72 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.06 Other | | 0.07645 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1275722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275722 -823.59957 -823.59957 -171.72376 74.007149 -6.7779261 -582.4005 -823.59957 0 1275800 -823.59995 -823.59995 1.5619099 2.3583153 2.4686354 -0.14122098 -823.59995 0 1275900 -823.59996 -823.59996 -1.5076016 -2.164504 -3.3603927 1.002092 -823.59996 0 1276000 -823.59996 -823.59996 -0.30073366 -0.61942456 -0.20685013 -0.075926311 -823.59996 0 1276100 -823.59996 -823.59996 -0.57158574 -0.33900432 -0.7336894 -0.6420635 -823.59996 0 1276200 -823.59996 -823.59996 -0.023687025 -0.029525795 -0.065664836 0.024129556 -823.59996 0 1276300 -823.59996 -823.59996 0.022600947 0.010984302 0.0011317032 0.055686837 -823.59996 0 1276400 -823.59996 -823.59996 0.03261807 0.030895839 0.041193986 0.025764385 -823.59996 0 1276500 -823.59996 -823.59996 -0.00051766172 -0.00076581161 -0.0020083132 0.0012211397 -823.59996 0 1276600 -823.59996 -823.59996 5.4245647e-07 -2.7308907e-06 -3.3187882e-06 7.6770482e-06 -823.59996 0 1276700 -823.59996 -823.59996 -2.3453288e-07 -1.1169587e-07 -4.7623655e-07 -1.1566621e-07 -823.59996 0 1276800 -823.59996 -823.59996 6.4171207e-09 4.4925399e-09 -9.8763014e-10 1.5746452e-08 -823.59996 0 1276858 -823.59996 -823.59996 3.527011e-09 5.256329e-10 5.1299984e-09 4.9254016e-09 -823.59996 0 Loop time of 1.50807 on 1 procs for 1136 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 = -823.599569659 -823.599955885 -823.599955885 Force two-norm initial, final = 0.715195 1.10862e-11 Force max component initial, final = 0.686602 6.0476e-12 Final line search alpha, max atom move = 1 6.0476e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2623 | 1.2623 | 1.2623 | 0.0 | 83.70 Neigh | 0.051144 | 0.051144 | 0.051144 | 0.0 | 3.39 Comm | 0.05366 | 0.05366 | 0.05366 | 0.0 | 3.56 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.07 Other | | 0.1397 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 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 : 1276858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276858 -823.69554 -823.69554 -444.19756 148.59855 -33.114152 -1448.0771 -823.69554 0 1276900 -823.69783 -823.69783 88.747947 143.24289 121.11229 1.8886651 -823.69783 0 1277000 -823.69794 -823.69794 2.6028966 1.920715 3.5648626 2.3231123 -823.69794 0 1277100 -823.69795 -823.69795 -0.24485816 -0.098499313 -0.19780576 -0.43826942 -823.69795 0 1277200 -823.69795 -823.69795 0.014697588 -0.098639949 0.049736965 0.092995747 -823.69795 0 1277300 -823.69795 -823.69795 -9.7718399e-05 -0.00075554323 0.0009859689 -0.00052358087 -823.69795 0 1277400 -823.69795 -823.69795 -2.8019793e-05 -0.00010797046 7.2943369e-05 -4.9032289e-05 -823.69795 0 1277500 -823.69795 -823.69795 -1.3323263e-05 -1.1855686e-05 -9.9316811e-06 -1.8182423e-05 -823.69795 0 1277573 -823.69795 -823.69795 1.2676532e-07 1.0473737e-07 1.6392375e-07 1.1163485e-07 -823.69795 0 Loop time of 1.04715 on 1 procs for 715 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 = -823.695542284 -823.697951239 -823.697951239 Force two-norm initial, final = 1.77309 4.05757e-10 Force max component initial, final = 1.70709 1.93223e-10 Final line search alpha, max atom move = 1 1.93223e-10 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7951 | 0.7951 | 0.7951 | 0.0 | 75.93 Neigh | 0.12269 | 0.12269 | 0.12269 | 0.0 | 11.72 Comm | 0.040059 | 0.040059 | 0.040059 | 0.0 | 3.83 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.08854 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59389 ave 59389 max 59389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59389 Ave neighs/atom = 511.974 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277573 -823.84984 -823.84984 -713.66486 199.14091 -55.184196 -2284.9513 -823.84984 0 1277600 -823.85525 -823.85525 -232.02766 -541.21227 -419.49641 264.6257 -823.85525 0 1277700 -823.85597 -823.85597 -2.4194715 -8.6237457 -5.2858411 6.6511722 -823.85597 0 1277800 -823.85598 -823.85598 1.0430073 5.2317659 -0.73842704 -1.3643171 -823.85598 0 1277900 -823.85598 -823.85598 -1.9574608 1.2539199 -1.8659826 -5.2603198 -823.85598 0 1278000 -823.85598 -823.85598 -0.32151958 -0.022538311 -0.39678366 -0.54523678 -823.85598 0 1278100 -823.85598 -823.85598 0.0082968182 0.014330587 -0.0034170735 0.013976941 -823.85598 0 1278200 -823.85598 -823.85598 -0.00060559823 -0.0095852483 0.00066561358 0.0071028401 -823.85598 0 1278300 -823.85598 -823.85598 2.4994277e-05 0.00014362301 0.00013751954 -0.00020615972 -823.85598 0 1278400 -823.85598 -823.85598 8.1028629e-08 4.5634092e-08 8.3119169e-08 1.1433263e-07 -823.85598 0 1278455 -823.85598 -823.85598 -4.9125287e-08 -1.78532e-08 -3.3022006e-08 -9.6500655e-08 -823.85598 0 Loop time of 1.28526 on 1 procs for 882 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 = -823.849839089 -823.855978777 -823.855978777 Force two-norm initial, final = 2.79475 1.25164e-10 Force max component initial, final = 2.69333 1.13747e-10 Final line search alpha, max atom move = 1 1.13747e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98012 | 0.98012 | 0.98012 | 0.0 | 76.26 Neigh | 0.14609 | 0.14609 | 0.14609 | 0.0 | 11.37 Comm | 0.048814 | 0.048814 | 0.048814 | 0.0 | 3.80 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.06 Other | | 0.1093 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 160 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 : 1278455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278455 -824.06448 -824.06448 -964.31426 260.84105 -45.958188 -3107.8256 -824.06448 0 1278500 -824.07552 -824.07552 -48.934856 -21.067378 247.56787 -373.30506 -824.07552 0 1278600 -824.07605 -824.07605 9.296037 30.309738 -13.569626 11.147999 -824.07605 0 1278700 -824.07607 -824.07607 -1.6431235 -0.33138897 -2.7875633 -1.8104184 -824.07607 0 1278800 -824.07607 -824.07607 2.7078763 2.9426258 3.1554224 2.0255806 -824.07607 0 1278900 -824.07607 -824.07607 -0.061280022 0.1527463 -0.29280397 -0.043782395 -824.07607 0 1279000 -824.07607 -824.07607 0.1349239 0.064283028 0.13954971 0.20093897 -824.07607 0 1279100 -824.07607 -824.07607 -0.082051442 -0.0087532005 -0.023722926 -0.2136782 -824.07607 0 1279200 -824.07607 -824.07607 0.016118265 0.033303036 0.01546856 -0.00041680131 -824.07607 0 1279300 -824.07607 -824.07607 0.00014096742 0.00028075978 0.00017126326 -2.9120776e-05 -824.07607 0 1279400 -824.07607 -824.07607 1.1608585e-05 -5.7501703e-05 6.7213417e-07 9.1655324e-05 -824.07607 0 1279500 -824.07607 -824.07607 1.3532158e-05 8.6639547e-06 1.5875125e-05 1.6057394e-05 -824.07607 0 1279554 -824.07607 -824.07607 -1.858871e-07 -1.6006057e-07 -1.7160625e-07 -2.2599447e-07 -824.07607 0 Loop time of 1.565 on 1 procs for 1099 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 = -824.064482099 -824.076068956 -824.076068956 Force two-norm initial, final = 3.79986 5.44269e-10 Force max component initial, final = 3.66258 2.66335e-10 Final line search alpha, max atom move = 1 2.66335e-10 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2436 | 1.2436 | 1.2436 | 0.0 | 79.47 Neigh | 0.12799 | 0.12799 | 0.12799 | 0.0 | 8.18 Comm | 0.056984 | 0.056984 | 0.056984 | 0.0 | 3.64 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.06 Other | | 0.1352 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 140 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 : 1279554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279554 -824.34179 -824.34179 -1247.6027 292.07475 -104.47226 -3930.4106 -824.34179 0 1279600 -824.35918 -824.35918 -53.968977 -98.083347 -19.662904 -44.16068 -824.35918 0 1279700 -824.36058 -824.36058 -28.667625 4.2529473 -39.801592 -50.45423 -824.36058 0 1279800 -824.36064 -824.36064 -6.8132457 -7.719052 -4.136989 -8.5836961 -824.36064 0 1279900 -824.36065 -824.36065 -4.160081 -2.6622211 -3.7831453 -6.0348766 -824.36065 0 1280000 -824.36065 -824.36065 -0.36909543 -0.20870041 0.73009074 -1.6286766 -824.36065 0 1280100 -824.36065 -824.36065 0.10621457 0.23909585 0.0039967013 0.075551166 -824.36065 0 1280200 -824.36065 -824.36065 0.038872487 0.17879743 -0.047866266 -0.014313701 -824.36065 0 1280300 -824.36065 -824.36065 -0.25220093 0.077052475 -0.49573555 -0.33791971 -824.36065 0 1280400 -824.36065 -824.36065 0.0031292093 0.001786147 -0.00063346777 0.0082349485 -824.36065 0 1280500 -824.36065 -824.36065 0.00030774595 0.00070027074 -7.5270415e-05 0.00029823752 -824.36065 0 1280600 -824.36065 -824.36065 0.00023021093 0.00030642962 5.9383191e-05 0.00032481997 -824.36065 0 1280674 -824.36065 -824.36065 -2.0334167e-07 -4.2937987e-07 -5.7777386e-07 3.9712874e-07 -824.36065 0 Loop time of 1.59664 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.341787842 -824.360646066 -824.360646066 Force two-norm initial, final = 4.80302 7.69966e-09 Force max component initial, final = 4.63082 1.504e-09 Final line search alpha, max atom move = 1 1.504e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 77.99 Neigh | 0.1519 | 0.1519 | 0.1519 | 0.0 | 9.51 Comm | 0.059813 | 0.059813 | 0.059813 | 0.0 | 3.75 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.06 Other | | 0.1385 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280674 -824.68482 -824.68482 -1478.1228 338.41719 -92.771571 -4680.014 -824.68482 0 1280700 -824.70894 -824.70894 697.43065 584.73759 795.25953 712.29484 -824.70894 0 1280800 -824.71233 -824.71233 47.105444 -94.7252 112.75973 123.2818 -824.71233 0 1280900 -824.71239 -824.71239 -2.8961097 -3.7129819 -6.7806047 1.8052577 -824.71239 0 1281000 -824.71239 -824.71239 1.1958466 2.7774671 -1.5884729 2.3985455 -824.71239 0 1281100 -824.71239 -824.71239 -0.55498386 -1.0635545 -1.3267291 0.72533201 -824.71239 0 1281200 -824.71239 -824.71239 0.076745694 -0.229856 0.15102554 0.30906754 -824.71239 0 1281300 -824.71239 -824.71239 0.11370952 0.19013766 0.11775532 0.03323558 -824.71239 0 1281389 -824.71239 -824.71239 0.015281291 0.010782063 0.013805603 0.021256207 -824.71239 0 Loop time of 1.07678 on 1 procs for 715 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 = -824.684818555 -824.712389398 -824.712389398 Force two-norm initial, final = 5.72087 5.59852e-05 Force max component initial, final = 5.51219 2.5036e-05 Final line search alpha, max atom move = 1 2.5036e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79295 | 0.79295 | 0.79295 | 0.0 | 73.64 Neigh | 0.15256 | 0.15256 | 0.15256 | 0.0 | 14.17 Comm | 0.04189 | 0.04189 | 0.04189 | 0.0 | 3.89 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.06 Other | | 0.08863 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 Neighbor list builds = 166 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281389 -825.095 -825.095 -1746.6875 303.51121 -101.06019 -5442.5136 -825.095 0 1281400 -825.12485 -825.12485 -220.89078 -899.8268 -1134.7545 1371.909 -825.12485 0 1281500 -825.1328 -825.1328 -18.09152 -24.466793 -24.569267 -5.2385009 -825.1328 0 1281600 -825.1329 -825.1329 17.395529 43.951886 21.097125 -12.862425 -825.1329 0 1281700 -825.13291 -825.13291 -2.9171641 -0.66256645 -2.4507677 -5.638158 -825.13291 0 1281800 -825.13291 -825.13291 -1.9723462 2.90807 -1.6224848 -7.2026239 -825.13291 0 1281900 -825.13291 -825.13291 -0.25892443 -0.19968225 -0.12580863 -0.4512824 -825.13291 0 1282000 -825.13291 -825.13291 0.029217744 0.019301125 0.032941215 0.035410891 -825.13291 0 1282100 -825.13291 -825.13291 -2.5580971e-07 -0.00036179986 0.00099201696 -0.00063098453 -825.13291 0 1282198 -825.13291 -825.13291 -2.8399951e-07 1.7786757e-07 6.4239554e-07 -1.6722616e-06 -825.13291 0 Loop time of 1.2527 on 1 procs for 809 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 = -825.095000564 -825.132909513 -825.132909513 Force two-norm initial, final = 6.64591 2.12509e-09 Force max component initial, final = 6.40777 1.96886e-09 Final line search alpha, max atom move = 1 1.96886e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91022 | 0.91022 | 0.91022 | 0.0 | 72.66 Neigh | 0.19074 | 0.19074 | 0.19074 | 0.0 | 15.23 Comm | 0.049605 | 0.049605 | 0.049605 | 0.0 | 3.96 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.1013 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 208 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282198 -825.57217 -825.57217 -1976.2811 262.93741 -88.458716 -6103.322 -825.57217 0 1282200 -825.57484 -825.57484 -915.11316 -1372.0235 -1335.7163 -37.599698 -825.57484 0 1282300 -825.62079 -825.62079 49.666641 126.27987 -166.09652 188.81657 -825.62079 0 1282400 -825.62122 -825.62122 -27.722685 -16.342632 -14.719361 -52.106062 -825.62122 0 1282500 -825.62123 -825.62123 1.7892526 10.067058 -4.0664232 -0.63287703 -825.62123 0 1282600 -825.62123 -825.62123 0.41737291 0.19051941 0.43904825 0.62255106 -825.62123 0 1282700 -825.62124 -825.62124 0.21699013 1.4477338 -0.46260601 -0.33415746 -825.62124 0 1282800 -825.62124 -825.62124 -0.071274282 0.20403775 0.19522803 -0.61308863 -825.62124 0 1282900 -825.62124 -825.62124 0.0025389561 0.0031807826 0.0022570867 0.0021789989 -825.62124 0 1283000 -825.62124 -825.62124 -0.00017293914 -0.00020110347 -0.00015521109 -0.00016250288 -825.62124 0 1283009 -825.62124 -825.62124 2.4189398e-05 9.7047953e-05 -6.3059586e-05 3.8579828e-05 -825.62124 0 Loop time of 1.3002 on 1 procs for 811 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 = -825.572173197 -825.621235627 -825.621235627 Force two-norm initial, final = 7.45048 1.44065e-07 Force max component initial, final = 7.18249 1.1414e-07 Final line search alpha, max atom move = 1 1.1414e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91768 | 0.91768 | 0.91768 | 0.0 | 70.58 Neigh | 0.22779 | 0.22779 | 0.22779 | 0.0 | 17.52 Comm | 0.051691 | 0.051691 | 0.051691 | 0.0 | 3.98 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.1021 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59490 ave 59490 max 59490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59490 Ave neighs/atom = 512.845 Neighbor list builds = 246 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283009 -826.11126 -826.11126 -2194.0631 166.70078 -85.252654 -6663.6374 -826.11126 0 1283100 -826.1691 -826.1691 327.0645 702.27424 69.872249 209.04702 -826.1691 0 1283200 -826.17045 -826.17045 -14.611963 -41.999673 17.807394 -19.64361 -826.17045 0 1283300 -826.17049 -826.17049 -8.7972165 -44.371938 -6.8079476 24.788236 -826.17049 0 1283400 -826.17049 -826.17049 0.33462597 2.9266643 0.13487836 -2.0576647 -826.17049 0 1283500 -826.17049 -826.17049 -4.592691 -4.5850649 -6.0721524 -3.1208556 -826.17049 0 1283600 -826.17049 -826.17049 -0.31165937 -0.20682807 -0.13223042 -0.59591962 -826.17049 0 1283700 -826.17049 -826.17049 -0.023719186 0.14084315 -0.36623227 0.15423156 -826.17049 0 1283800 -826.17049 -826.17049 -0.045754262 -0.10598172 -0.011009948 -0.020271114 -826.17049 0 1283900 -826.17049 -826.17049 -0.00068568859 -0.0072504352 0.0092325263 -0.0040391569 -826.17049 0 1284000 -826.17049 -826.17049 -2.344085e-05 0.00050981727 -0.00017928196 -0.00040085786 -826.17049 0 1284052 -826.17049 -826.17049 7.3228633e-06 -0.001045684 0.0022324491 -0.0011647966 -826.17049 0 Loop time of 1.61964 on 1 procs for 1043 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 = -826.111261932 -826.17049394 -826.17049394 Force two-norm initial, final = 8.13072 3.82564e-06 Force max component initial, final = 7.83785 2.62455e-06 Final line search alpha, max atom move = 1 2.62455e-06 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1691 | 1.1691 | 1.1691 | 0.0 | 72.18 Neigh | 0.25708 | 0.25708 | 0.25708 | 0.0 | 15.87 Comm | 0.063196 | 0.063196 | 0.063196 | 0.0 | 3.90 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.06 Other | | 0.1292 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 280 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284052 -826.69669 -826.69669 -2302.0739 34.081605 -19.02538 -6921.2779 -826.69669 0 1284100 -826.75991 -826.75991 133.51795 -18.486075 431.32918 -12.289257 -826.75991 0 1284200 -826.76225 -826.76225 11.513274 15.139599 31.664995 -12.264772 -826.76225 0 1284300 -826.76227 -826.76227 -29.605462 -25.707275 -22.289732 -40.819379 -826.76227 0 1284400 -826.76227 -826.76227 0.80435027 -4.3915063 17.484647 -10.68009 -826.76227 0 1284500 -826.76227 -826.76227 0.017306006 0.15158418 -0.033625734 -0.066040428 -826.76227 0 1284600 -826.76227 -826.76227 -0.027311073 -0.017974507 -0.035900381 -0.028058332 -826.76227 0 1284700 -826.76227 -826.76227 -0.027671411 0.0092729431 -0.016370376 -0.075916801 -826.76227 0 1284800 -826.76227 -826.76227 -0.0096847843 -0.0051855055 -0.011714622 -0.012154225 -826.76227 0 1284900 -826.76227 -826.76227 4.1964512e-07 -4.0987383e-07 2.7589318e-06 -1.0901226e-06 -826.76227 0 1284923 -826.76227 -826.76227 -5.2811841e-07 -6.4253675e-07 -4.6824858e-07 -4.7356989e-07 -826.76227 0 Loop time of 1.32368 on 1 procs for 871 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 = -826.69668814 -826.762274212 -826.762274212 Force two-norm initial, final = 8.44904 1.1019e-09 Force max component initial, final = 8.13641 7.54834e-10 Final line search alpha, max atom move = 1 7.54834e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98157 | 0.98157 | 0.98157 | 0.0 | 74.16 Neigh | 0.18178 | 0.18178 | 0.18178 | 0.0 | 13.73 Comm | 0.050872 | 0.050872 | 0.050872 | 0.0 | 3.84 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.06 Other | | 0.1085 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 196 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284923 -827.29648 -827.29648 -2314.4105 -192.3828 82.892931 -6833.7416 -827.29648 0 1285000 -827.35951 -827.35951 78.232797 440.35852 -11.369693 -194.29044 -827.35951 0 1285100 -827.36152 -827.36152 47.594223 97.357807 12.55384 32.871022 -827.36152 0 1285200 -827.36155 -827.36155 -6.2480454 -4.9994535 -2.0463947 -11.698288 -827.36155 0 1285300 -827.36156 -827.36156 -0.82893405 1.4209382 -0.52030296 -3.3874374 -827.36156 0 1285400 -827.36156 -827.36156 -0.19854521 0.60024018 -1.0210537 -0.17482208 -827.36156 0 1285500 -827.36156 -827.36156 -0.67337783 -0.47091074 -0.91106618 -0.63815656 -827.36156 0 1285584 -827.36156 -827.36156 0.1578972 0.41083189 0.046733749 0.016125952 -827.36156 0 Loop time of 1.119 on 1 procs for 661 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 = -827.296479274 -827.361562317 -827.361562317 Force two-norm initial, final = 8.35023 0.000501312 Force max component initial, final = 8.02903 0.000482372 Final line search alpha, max atom move = 1 0.000482372 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74181 | 0.74181 | 0.74181 | 0.0 | 66.29 Neigh | 0.24799 | 0.24799 | 0.24799 | 0.0 | 22.16 Comm | 0.045685 | 0.045685 | 0.045685 | 0.0 | 4.08 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.05 Other | | 0.08284 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 270 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285584 -827.85814 -827.85814 -2144.9553 -483.51066 227.93757 -6179.2927 -827.85814 0 1285600 -827.90415 -827.90415 -17.256485 -63.675615 117.21616 -105.31 -827.90415 0 1285700 -827.91172 -827.91172 -4.6137268 140.13135 -0.24433599 -153.7282 -827.91172 0 1285800 -827.91186 -827.91186 14.602672 -7.8997451 34.833767 16.873993 -827.91186 0 1285900 -827.91187 -827.91187 -1.4222266 0.77415694 2.5487181 -7.5895547 -827.91187 0 1286000 -827.91188 -827.91188 -1.2458587 -1.9708542 -0.65953454 -1.1071873 -827.91188 0 1286100 -827.91188 -827.91188 0.0063739237 0.049699031 0.02695956 -0.05753682 -827.91188 0 1286118 -827.91188 -827.91188 0.21322483 0.22866124 0.19814132 0.21287193 -827.91188 0 Loop time of 0.927489 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 = -827.858142133 -827.911875038 -827.911875038 Force two-norm initial, final = 7.57779 0.00046581 Force max component initial, final = 7.25618 0.000268358 Final line search alpha, max atom move = 1 0.000268358 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59997 | 0.59997 | 0.59997 | 0.0 | 64.69 Neigh | 0.22123 | 0.22123 | 0.22123 | 0.0 | 23.85 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 4.17 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.05 Other | | 0.06705 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 240 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286118 -828.30667 -828.30667 -1683.9811 -766.54121 485.88434 -4771.2864 -828.30667 0 1286200 -828.33797 -828.33797 -99.400246 131.90815 -267.12543 -162.98346 -828.33797 0 1286300 -828.33834 -828.33834 53.925808 64.53385 1.7706541 95.472921 -828.33834 0 1286400 -828.33835 -828.33835 -2.3994477 0.73886227 -2.3366339 -5.6005715 -828.33835 0 1286500 -828.33836 -828.33836 -0.40682195 -0.67096018 2.005834 -2.5553396 -828.33836 0 1286600 -828.33836 -828.33836 -0.29810228 -0.83665607 -0.8181732 0.76052241 -828.33836 0 1286700 -828.33836 -828.33836 0.20045473 0.35645162 -0.1569464 0.40185897 -828.33836 0 1286800 -828.33836 -828.33836 0.21147465 0.21833709 -0.096859307 0.51294618 -828.33836 0 1286900 -828.33836 -828.33836 -0.034809263 0.15932548 -0.12673646 -0.1370168 -828.33836 0 1286906 -828.33836 -828.33836 0.012915601 0.092690923 -0.012766712 -0.041177407 -828.33836 0 Loop time of 1.23177 on 1 procs for 788 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 = -828.30666754 -828.33835749 -828.33835749 Force two-norm initial, final = 5.93162 0.000168805 Force max component initial, final = 5.60012 0.000108751 Final line search alpha, max atom move = 1 0.000108751 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88648 | 0.88648 | 0.88648 | 0.0 | 71.97 Neigh | 0.19853 | 0.19853 | 0.19853 | 0.0 | 16.12 Comm | 0.048042 | 0.048042 | 0.048042 | 0.0 | 3.90 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.06 Other | | 0.09786 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 216 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286906 -828.56185 -828.56185 -963.41102 -1053.3395 810.85427 -2647.7478 -828.56185 0 1287000 -828.57115 -828.57115 -0.26153177 20.132887 8.7963219 -29.713805 -828.57115 0 1287100 -828.57136 -828.57136 -5.5671797 -4.8417267 -6.6261455 -5.2336669 -828.57136 0 1287200 -828.57136 -828.57136 -8.5805639 3.3359001 -19.675515 -9.4020768 -828.57136 0 1287300 -828.57136 -828.57136 1.0041299 1.2493013 -0.54496781 2.3080563 -828.57136 0 1287400 -828.57136 -828.57136 0.3026631 -0.520318 0.887169 0.5411383 -828.57136 0 1287500 -828.57136 -828.57136 0.10726915 -0.0188468 0.14456166 0.1960926 -828.57136 0 1287502 -828.57136 -828.57136 0.090773005 0.32851261 -0.035726346 -0.020467247 -828.57136 0 Loop time of 0.919276 on 1 procs for 596 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 = -828.561852848 -828.571361623 -828.571361623 Force two-norm initial, final = 3.59457 0.000451783 Force max component initial, final = 3.10661 0.0003854 Final line search alpha, max atom move = 1 0.0003854 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67302 | 0.67302 | 0.67302 | 0.0 | 73.21 Neigh | 0.13603 | 0.13603 | 0.13603 | 0.0 | 14.80 Comm | 0.035575 | 0.035575 | 0.035575 | 0.0 | 3.87 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.06 Other | | 0.074 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 148 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 : 1287502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287502 -828.58435 -828.58435 -69.004884 -1231.8581 1114.0043 -89.160836 -828.58435 0 1287600 -828.58458 -828.58458 0.18430767 0.031690801 -0.45864916 0.97988135 -828.58458 0 1287700 -828.58458 -828.58458 0.8190517 0.48535637 1.1064851 0.86531366 -828.58458 0 1287800 -828.58458 -828.58458 0.058115091 -0.087326851 0.00078232058 0.2608898 -828.58458 0 1287900 -828.58458 -828.58458 -0.0087770999 -0.0078382018 -0.0021697422 -0.016323356 -828.58458 0 1288000 -828.58458 -828.58458 -0.00011010234 -0.0001064335 0.00027216936 -0.00049604287 -828.58458 0 1288100 -828.58458 -828.58458 -2.7068256e-05 -3.7170251e-05 -6.6854792e-06 -3.7349039e-05 -828.58458 0 1288142 -828.58458 -828.58458 -3.5493772e-06 -5.264489e-06 5.8897938e-06 -1.1273437e-05 -828.58458 0 Loop time of 0.847077 on 1 procs for 640 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 = -828.584346126 -828.584578673 -828.584578673 Force two-norm initial, final = 1.9515 1.62118e-08 Force max component initial, final = 1.44507 1.32246e-08 Final line search alpha, max atom move = 1 1.32246e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71852 | 0.71852 | 0.71852 | 0.0 | 84.82 Neigh | 0.01842 | 0.01842 | 0.01842 | 0.0 | 2.17 Comm | 0.029859 | 0.029859 | 0.029859 | 0.0 | 3.52 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.07 Other | | 0.0796 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1288142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288142 -828.40231 -828.40231 715.1676 -1328.2415 1305.7516 2167.9926 -828.40231 0 1288200 -828.40823 -828.40823 -304.60749 -147.26897 -559.84823 -206.70527 -828.40823 0 1288300 -828.40852 -828.40852 -10.791594 -5.6512806 2.3965479 -29.120049 -828.40852 0 1288400 -828.40853 -828.40853 -0.23445461 -0.097626727 -0.21782261 -0.3879145 -828.40853 0 1288500 -828.40853 -828.40853 -0.089818355 -0.48332205 0.36481888 -0.1509519 -828.40853 0 1288600 -828.40853 -828.40853 0.18526388 -0.055943973 0.73294013 -0.12120452 -828.40853 0 1288700 -828.40853 -828.40853 -0.0042775276 0.00047697962 -0.0092926288 -0.0040169337 -828.40853 0 1288800 -828.40853 -828.40853 0.0080711786 0.007872918 0.011649934 0.0046906835 -828.40853 0 1288900 -828.40853 -828.40853 -2.4938434e-05 -2.3845459e-05 -2.8943798e-05 -2.2026047e-05 -828.40853 0 1289000 -828.40853 -828.40853 4.9620401e-09 1.9956883e-07 -2.1021966e-07 2.5536951e-08 -828.40853 0 1289016 -828.40853 -828.40853 1.8124934e-07 2.4735289e-07 6.2442323e-08 2.339528e-07 -828.40853 0 Loop time of 1.24642 on 1 procs for 874 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 = -828.402308415 -828.408525884 -828.408525884 Force two-norm initial, final = 3.43914 4.14058e-10 Force max component initial, final = 2.5432 2.90261e-10 Final line search alpha, max atom move = 1 2.90261e-10 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97623 | 0.97623 | 0.97623 | 0.0 | 78.32 Neigh | 0.11332 | 0.11332 | 0.11332 | 0.0 | 9.09 Comm | 0.046679 | 0.046679 | 0.046679 | 0.0 | 3.75 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.06 Other | | 0.1093 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 124 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 : 1289016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289016 -828.09331 -828.09331 1292.6877 -1225.863 1368.4969 3735.4292 -828.09331 0 1289100 -828.1103 -828.1103 111.05348 160.23236 151.39214 21.535925 -828.1103 0 1289200 -828.11057 -828.11057 -5.3730504 -5.1750651 0.28158583 -11.225672 -828.11057 0 1289300 -828.11057 -828.11057 -1.8100151 -1.6494031 -0.74149654 -3.0391457 -828.11057 0 1289400 -828.11057 -828.11057 -0.96462442 -0.70609267 -3.6164822 1.4287016 -828.11057 0 1289500 -828.11057 -828.11057 0.097077529 0.57050894 -0.40208663 0.12281028 -828.11057 0 1289600 -828.11057 -828.11057 -0.17486345 -0.89559577 0.13940655 0.23159885 -828.11057 0 1289700 -828.11057 -828.11057 -0.085565991 -0.019663812 -0.1925339 -0.044500259 -828.11057 0 1289800 -828.11057 -828.11057 -0.015890017 -0.011751418 -0.043070242 0.0071516096 -828.11057 0 1289900 -828.11057 -828.11057 0.015811903 0.03688849 0.054589825 -0.044042607 -828.11057 0 1290000 -828.11057 -828.11057 -0.0041394053 -0.035755514 -0.010145656 0.033482955 -828.11057 0 1290100 -828.11057 -828.11057 -0.022199392 -0.061061178 -0.065267194 0.059730197 -828.11057 0 1290200 -828.11057 -828.11057 0.0020495687 -0.0084729346 0.0073573918 0.0072642489 -828.11057 0 1290300 -828.11057 -828.11057 0.0066492289 -0.0065408767 0.021937965 0.004550598 -828.11057 0 1290400 -828.11057 -828.11057 0.0011264805 0.0022114475 -0.0009168214 0.0020848154 -828.11057 0 1290500 -828.11057 -828.11057 5.9600825e-05 0.00010719755 0.00010334979 -3.1744871e-05 -828.11057 0 1290600 -828.11057 -828.11057 2.9849882e-08 -9.1598455e-08 -6.2735198e-08 2.438833e-07 -828.11057 0 1290646 -828.11057 -828.11057 1.9470758e-08 2.9523097e-08 3.0400127e-08 -1.5109494e-09 -828.11057 0 Loop time of 2.26655 on 1 procs for 1630 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 = -828.093312757 -828.110574935 -828.110574935 Force two-norm initial, final = 5.0574 9.07905e-11 Force max component initial, final = 4.38249 3.567e-11 Final line search alpha, max atom move = 1 3.567e-11 Iterations, force evaluations = 1630 3260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8269 | 1.8269 | 1.8269 | 0.0 | 80.60 Neigh | 0.14999 | 0.14999 | 0.14999 | 0.0 | 6.62 Comm | 0.083125 | 0.083125 | 0.083125 | 0.0 | 3.67 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.01 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.06 Other | | 0.2048 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59730 ave 59730 max 59730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59730 Ave neighs/atom = 514.914 Neighbor list builds = 164 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 : 1290646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290646 -827.73752 -827.73752 1570.518 -1116.4324 1312.9579 4515.0285 -827.73752 0 1290700 -827.76037 -827.76037 374.51621 124.74635 636.89715 361.90513 -827.76037 0 1290800 -827.76128 -827.76128 15.179854 25.248122 43.24698 -22.955539 -827.76128 0 1290900 -827.7613 -827.7613 -0.18877369 2.5057651 0.68155751 -3.7536437 -827.7613 0 1291000 -827.7613 -827.7613 -0.99765626 -6.8227198 5.5388962 -1.7091451 -827.7613 0 1291100 -827.7613 -827.7613 0.011253985 -0.45027873 0.13612324 0.34791745 -827.7613 0 1291200 -827.7613 -827.7613 0.048753652 -0.069522828 0.011683759 0.20410002 -827.7613 0 1291300 -827.7613 -827.7613 0.0013677245 -0.03352571 -0.018255098 0.055883982 -827.7613 0 1291400 -827.7613 -827.7613 -0.0016939431 -0.003847122 -0.0031414628 0.0019067553 -827.7613 0 1291500 -827.7613 -827.7613 2.5959907e-08 5.4227798e-08 3.5031192e-08 -1.1379269e-08 -827.7613 0 1291600 -827.7613 -827.7613 -6.6407993e-09 -1.041992e-08 -3.6160876e-09 -5.8863903e-09 -827.7613 0 Loop time of 1.3976 on 1 procs for 954 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 = -827.737515399 -827.761302507 -827.761302507 Force two-norm initial, final = 5.88147 1.97122e-11 Force max component initial, final = 5.29841 1.22334e-11 Final line search alpha, max atom move = 1 1.22334e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 76.81 Neigh | 0.15257 | 0.15257 | 0.15257 | 0.0 | 10.92 Comm | 0.052386 | 0.052386 | 0.052386 | 0.0 | 3.75 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00084591 | 0.00084591 | 0.00084591 | 0.0 | 0.06 Other | | 0.1182 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 167 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291600 -827.38946 -827.38946 1606.4952 -937.40103 1146.7216 4610.1652 -827.38946 0 1291700 -827.41328 -827.41328 14.564862 30.87418 -19.067801 31.888206 -827.41328 0 1291800 -827.41341 -827.41341 -0.69829328 1.2671274 -2.1884166 -1.1735906 -827.41341 0 1291900 -827.41341 -827.41341 0.049184728 -0.31332475 -0.28552633 0.74640526 -827.41341 0 1292000 -827.41342 -827.41342 0.20581552 -0.057116505 0.32188631 0.35267676 -827.41342 0 1292100 -827.41342 -827.41342 -0.2433858 0.24907605 0.027190631 -1.0064241 -827.41342 0 1292200 -827.41342 -827.41342 -0.0062743072 -0.040522845 -0.017587109 0.039287033 -827.41342 0 1292300 -827.41342 -827.41342 -0.00047582903 0.00076330166 0.00089190544 -0.0030826942 -827.41342 0 1292400 -827.41342 -827.41342 2.2978557e-07 1.4337727e-07 2.9079743e-07 2.5518201e-07 -827.41342 0 1292449 -827.41342 -827.41342 -1.9022329e-09 1.4992151e-08 2.5265889e-08 -4.5964739e-08 -827.41342 0 Loop time of 1.24699 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.389462418 -827.41341586 -827.41341586 Force two-norm initial, final = 5.89416 9.99971e-11 Force max component initial, final = 5.41163 5.39528e-11 Final line search alpha, max atom move = 1 5.39528e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94786 | 0.94786 | 0.94786 | 0.0 | 76.01 Neigh | 0.14549 | 0.14549 | 0.14549 | 0.0 | 11.67 Comm | 0.047262 | 0.047262 | 0.047262 | 0.0 | 3.79 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.06 Other | | 0.1055 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 159 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292449 -827.08114 -827.08114 1419.921 -795.34323 953.21368 4101.8925 -827.08114 0 1292500 -827.09941 -827.09941 -20.373988 -80.037075 13.849532 5.065578 -827.09941 0 1292600 -827.10042 -827.10042 -12.022436 -15.940914 -5.4059853 -14.72041 -827.10042 0 1292700 -827.10044 -827.10044 -0.91036168 -1.6219133 1.1694877 -2.2786594 -827.10044 0 1292800 -827.10044 -827.10044 0.89167195 0.83279715 0.82933261 1.0128861 -827.10044 0 1292900 -827.10044 -827.10044 0.3830368 0.77207428 0.18345656 0.19357955 -827.10044 0 1293000 -827.10044 -827.10044 -0.14536807 -0.13616175 0.2780842 -0.57802668 -827.10044 0 1293100 -827.10044 -827.10044 -0.039896853 -0.19790433 -0.072155809 0.15036959 -827.10044 0 1293200 -827.10044 -827.10044 0.0079425616 0.010907421 0.028252976 -0.015332712 -827.10044 0 1293300 -827.10044 -827.10044 4.9314298e-05 0.00081319843 -9.3284321e-05 -0.00057197121 -827.10044 0 1293400 -827.10044 -827.10044 0.00010881238 7.2977066e-05 0.00013018611 0.00012327397 -827.10044 0 1293500 -827.10044 -827.10044 1.0998894e-06 4.3502333e-07 1.2678688e-06 1.596776e-06 -827.10044 0 1293569 -827.10044 -827.10044 -1.3145967e-08 -2.2958507e-08 -3.3833869e-08 1.7354474e-08 -827.10044 0 Loop time of 1.56128 on 1 procs for 1120 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 = -827.081135535 -827.100437685 -827.100437685 Force two-norm initial, final = 5.22313 6.75454e-11 Force max component initial, final = 4.81647 3.97371e-11 Final line search alpha, max atom move = 1 3.97371e-11 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2508 | 1.2508 | 1.2508 | 0.0 | 80.12 Neigh | 0.11431 | 0.11431 | 0.11431 | 0.0 | 7.32 Comm | 0.057195 | 0.057195 | 0.057195 | 0.0 | 3.66 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.1378 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 125 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293569 -826.82763 -826.82763 1198.0458 -603.92962 763.20779 3434.8592 -826.82763 0 1293600 -826.83997 -826.83997 37.836602 110.84865 -35.213108 37.874266 -826.83997 0 1293700 -826.84103 -826.84103 -13.050203 -20.550091 -10.88553 -7.7149865 -826.84103 0 1293800 -826.84104 -826.84104 1.0132727 -8.4416592 10.395494 1.085983 -826.84104 0 1293900 -826.84104 -826.84104 -8.2927638 -8.4799708 -12.058935 -4.3393852 -826.84104 0 1294000 -826.84104 -826.84104 -0.20625068 -1.5097446 0.26181364 0.62917895 -826.84104 0 1294100 -826.84104 -826.84104 1.2140557 1.0900076 1.6320158 0.9201437 -826.84104 0 1294200 -826.84104 -826.84104 -0.027964384 -0.0056921951 -0.017832333 -0.060368624 -826.84104 0 1294300 -826.84104 -826.84104 -0.10829251 -0.03471454 -0.20301086 -0.087152146 -826.84104 0 1294400 -826.84104 -826.84104 -0.00058316126 -0.00066303741 -0.00075813203 -0.00032831435 -826.84104 0 1294500 -826.84104 -826.84104 -1.8544873e-05 -1.0489529e-05 -5.1246655e-05 6.1015635e-06 -826.84104 0 1294600 -826.84104 -826.84104 -1.4322329e-07 -6.9423001e-07 2.0133867e-07 6.322146e-08 -826.84104 0 1294649 -826.84104 -826.84104 6.3590862e-09 3.4635612e-09 -5.9987827e-09 2.161248e-08 -826.84104 0 Loop time of 1.52739 on 1 procs for 1080 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 = -826.827625163 -826.841044161 -826.841044161 Force two-norm initial, final = 4.34932 7.10839e-11 Force max component initial, final = 4.03436 2.5384e-11 Final line search alpha, max atom move = 1 2.5384e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2071 | 1.2071 | 1.2071 | 0.0 | 79.03 Neigh | 0.12939 | 0.12939 | 0.12939 | 0.0 | 8.47 Comm | 0.05641 | 0.05641 | 0.05641 | 0.0 | 3.69 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.06 Other | | 0.1333 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 141 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 : 1294649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294649 -826.63765 -826.63765 910.015 -443.15347 564.35054 2608.8479 -826.63765 0 1294700 -826.64499 -826.64499 -195.3014 -16.879623 -255.68936 -313.33521 -826.64499 0 1294800 -826.64538 -826.64538 -0.41030456 3.8875978 -0.41030592 -4.7082056 -826.64538 0 1294900 -826.64539 -826.64539 0.48398989 -3.3585043 6.4064014 -1.5959274 -826.64539 0 1295000 -826.64539 -826.64539 -0.10184964 0.52970869 -0.27142556 -0.56383204 -826.64539 0 1295100 -826.64539 -826.64539 -0.045729527 -0.39653057 0.10974062 0.14960137 -826.64539 0 1295200 -826.64539 -826.64539 0.060801686 0.022598015 0.13805742 0.021749628 -826.64539 0 1295300 -826.64539 -826.64539 0.0030553486 0.10790722 -0.21479064 0.11604947 -826.64539 0 1295400 -826.64539 -826.64539 -0.00075868892 -0.0037858816 0.0040485751 -0.0025387603 -826.64539 0 1295500 -826.64539 -826.64539 -0.0022484573 -0.0012800715 -0.0034018274 -0.0020634731 -826.64539 0 1295600 -826.64539 -826.64539 0.00015730928 8.7834041e-05 4.0758556e-05 0.00034333525 -826.64539 0 1295700 -826.64539 -826.64539 -5.113878e-07 8.0951228e-06 2.8517951e-05 -3.8147237e-05 -826.64539 0 1295800 -826.64539 -826.64539 4.9284049e-08 1.2211307e-08 -6.2470628e-08 1.9811147e-07 -826.64539 0 1295809 -826.64539 -826.64539 7.425618e-08 8.1210966e-08 1.2303837e-07 1.8519204e-08 -826.64539 0 Loop time of 1.62943 on 1 procs for 1160 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 = -826.637647902 -826.645390664 -826.645390664 Force two-norm initial, final = 3.29464 1.79879e-10 Force max component initial, final = 3.06491 1.44571e-10 Final line search alpha, max atom move = 1 1.44571e-10 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 79.37 Neigh | 0.13158 | 0.13158 | 0.13158 | 0.0 | 8.08 Comm | 0.06016 | 0.06016 | 0.06016 | 0.0 | 3.69 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.06 Other | | 0.1432 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 143 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 : 1295809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295809 -826.51475 -826.51475 561.30876 -328.5221 343.294 1669.1544 -826.51475 0 1295900 -826.51797 -826.51797 22.045026 33.725098 -38.336354 70.746333 -826.51797 0 1296000 -826.518 -826.518 -0.89701844 -0.11525127 -1.4373562 -1.1384479 -826.518 0 1296100 -826.518 -826.518 0.12187344 -0.12208742 -0.39661918 0.88432692 -826.518 0 1296200 -826.518 -826.518 -0.32533194 -0.48663902 0.37785662 -0.86721342 -826.518 0 1296238 -826.518 -826.518 -0.42172828 -0.07711904 -0.57971892 -0.60834687 -826.518 0 Loop time of 0.671523 on 1 procs for 429 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 = -826.514749784 -826.518002138 -826.518002138 Force two-norm initial, final = 2.11428 0.00106496 Force max component initial, final = 1.96132 0.00071482 Final line search alpha, max atom move = 1 0.00071482 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47922 | 0.47922 | 0.47922 | 0.0 | 71.36 Neigh | 0.11112 | 0.11112 | 0.11112 | 0.0 | 16.55 Comm | 0.026584 | 0.026584 | 0.026584 | 0.0 | 3.96 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.06 Other | | 0.05413 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59616 ave 59616 max 59616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59616 Ave neighs/atom = 513.931 Neighbor list builds = 119 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296238 -826.46028 -826.46028 264.14991 -120.49985 154.983 757.96657 -826.46028 0 1296300 -826.46093 -826.46093 8.1835376 12.639194 15.737602 -3.8261837 -826.46093 0 1296400 -826.46095 -826.46095 -2.2708358 3.8792 -7.2579614 -3.433746 -826.46095 0 1296500 -826.46095 -826.46095 -0.033087134 -1.8103885 0.20959073 1.5015364 -826.46095 0 1296600 -826.46095 -826.46095 0.10116915 0.13785154 -0.0020000818 0.167656 -826.46095 0 1296700 -826.46095 -826.46095 -0.11110873 -0.18441563 -0.033990219 -0.11492032 -826.46095 0 1296719 -826.46095 -826.46095 0.001509632 0.0014554093 0.00012285509 0.0029506316 -826.46095 0 Loop time of 0.719168 on 1 procs for 481 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 = -826.460275239 -826.460949363 -826.460949363 Force two-norm initial, final = 0.953734 8.77331e-06 Force max component initial, final = 0.890743 3.4675e-06 Final line search alpha, max atom move = 1 3.4675e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53784 | 0.53784 | 0.53784 | 0.0 | 74.79 Neigh | 0.092653 | 0.092653 | 0.092653 | 0.0 | 12.88 Comm | 0.027774 | 0.027774 | 0.027774 | 0.0 | 3.86 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.06 Other | | 0.06039 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59568 ave 59568 max 59568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59568 Ave neighs/atom = 513.517 Neighbor list builds = 101 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296719 -826.47421 -826.47421 -56.49106 28.063337 -32.712891 -164.82363 -826.47421 0 1296800 -826.47424 -826.47424 -1.2269852 -3.8728009 4.6393515 -4.4475062 -826.47424 0 1296900 -826.47424 -826.47424 0.086687118 -1.3187936 -1.057778 2.636633 -826.47424 0 1297000 -826.47424 -826.47424 0.098890266 1.7510557 -0.16760525 -1.2867797 -826.47424 0 1297100 -826.47424 -826.47424 -0.51762484 -0.71808075 -0.50971196 -0.32508181 -826.47424 0 1297200 -826.47424 -826.47424 -0.0072277182 -0.017249755 0.0027532915 -0.0071866911 -826.47424 0 1297300 -826.47424 -826.47424 -0.017343225 -0.026218426 -0.0076131806 -0.018198069 -826.47424 0 1297400 -826.47424 -826.47424 -6.4418701e-05 -0.0010365391 0.00090427629 -6.0993309e-05 -826.47424 0 1297405 -826.47424 -826.47424 4.1786307e-05 0.0010704487 -0.00050988355 -0.00043520625 -826.47424 0 Loop time of 0.920235 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 = -826.474205899 -826.4742375 -826.4742375 Force two-norm initial, final = 0.207244 2.26882e-06 Force max component initial, final = 0.193707 1.25802e-06 Final line search alpha, max atom move = 1 1.25802e-06 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75706 | 0.75706 | 0.75706 | 0.0 | 82.27 Neigh | 0.043582 | 0.043582 | 0.043582 | 0.0 | 4.74 Comm | 0.033558 | 0.033558 | 0.033558 | 0.0 | 3.65 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.06 Other | | 0.0853 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 1297405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297405 -826.55681 -826.55681 -375.1791 176.25942 -221.48117 -1080.3156 -826.55681 0 1297500 -826.55817 -826.55817 -1.3532623 10.574214 -3.0322127 -11.601788 -826.55817 0 1297600 -826.55818 -826.55818 -2.5501512 -2.8145292 -2.9759893 -1.859935 -826.55818 0 1297700 -826.55818 -826.55818 0.29042305 -0.31427048 0.27713675 0.90840288 -826.55818 0 1297800 -826.55818 -826.55818 -0.022353432 -0.022873575 -0.020763569 -0.023423151 -826.55818 0 1297891 -826.55818 -826.55818 -0.0020699663 -0.002649499 -0.0016448537 -0.0019155463 -826.55818 0 Loop time of 0.768902 on 1 procs for 486 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 = -826.556810174 -826.558181305 -826.558181305 Force two-norm initial, final = 1.35821 4.32253e-06 Force max component initial, final = 1.26962 3.11346e-06 Final line search alpha, max atom move = 1 3.11346e-06 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53883 | 0.53883 | 0.53883 | 0.0 | 70.08 Neigh | 0.13782 | 0.13782 | 0.13782 | 0.0 | 17.92 Comm | 0.030902 | 0.030902 | 0.030902 | 0.0 | 4.02 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.06 Other | | 0.06083 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297891 -826.70761 -826.70761 -623.29498 362.47785 -358.66476 -1873.698 -826.70761 0 1297900 -826.71082 -826.71082 -674.42849 -54.213036 -631.54173 -1337.5307 -826.71082 0 1298000 -826.71201 -826.71201 -21.252761 -112.57656 102.25862 -53.440342 -826.71201 0 1298100 -826.71204 -826.71204 -7.5414007 -14.880785 -6.8219399 -0.9214773 -826.71204 0 1298200 -826.71204 -826.71204 0.27709831 -1.5994417 1.8308924 0.59984422 -826.71204 0 1298300 -826.71204 -826.71204 -0.014093729 0.0063855305 -0.048890151 0.00022343372 -826.71204 0 1298400 -826.71204 -826.71204 -0.0010388711 4.5754302e-05 -0.0013386264 -0.0018237411 -826.71204 0 1298500 -826.71204 -826.71204 -1.7816168e-05 -3.5388285e-05 -1.4535216e-06 -1.6606696e-05 -826.71204 0 1298524 -826.71204 -826.71204 -9.6933528e-06 -1.7675752e-05 7.3629574e-06 -1.8767264e-05 -826.71204 0 Loop time of 0.942613 on 1 procs for 633 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 = -826.707614059 -826.712038781 -826.712038781 Force two-norm initial, final = 2.36717 4.04946e-08 Force max component initial, final = 2.20184 2.20543e-08 Final line search alpha, max atom move = 1 2.20543e-08 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6952 | 0.6952 | 0.6952 | 0.0 | 73.75 Neigh | 0.13133 | 0.13133 | 0.13133 | 0.0 | 13.93 Comm | 0.03682 | 0.03682 | 0.03682 | 0.0 | 3.91 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.05 Other | | 0.07862 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 145 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 : 1298524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298524 -826.92379 -826.92379 -928.3467 472.75856 -571.61424 -2686.1844 -826.92379 0 1298600 -826.93279 -826.93279 12.768993 10.754046 33.02365 -5.4707171 -826.93279 0 1298700 -826.9329 -826.9329 -0.6667341 -7.9319292 3.9600763 1.9716506 -826.9329 0 1298800 -826.9329 -826.9329 -1.0071089 -0.091249195 -3.361159 0.43108159 -826.9329 0 1298900 -826.9329 -826.9329 -1.2513066 -1.7042821 -0.65633917 -1.3932985 -826.9329 0 1299000 -826.9329 -826.9329 -0.080325439 -0.015943432 -0.2816839 0.056651015 -826.9329 0 1299016 -826.9329 -826.9329 -0.12218888 -0.051168206 -0.072248206 -0.24315022 -826.9329 0 Loop time of 0.797143 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 = -826.923790662 -826.932901916 -826.932901916 Force two-norm initial, final = 3.3941 0.000382938 Force max component initial, final = 3.15618 0.000285699 Final line search alpha, max atom move = 1 0.000285699 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54203 | 0.54203 | 0.54203 | 0.0 | 68.00 Neigh | 0.16082 | 0.16082 | 0.16082 | 0.0 | 20.18 Comm | 0.032608 | 0.032608 | 0.032608 | 0.0 | 4.09 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.06 Other | | 0.06113 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 177 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299016 -827.19976 -827.19976 -1169.177 615.85829 -754.96534 -3368.4241 -827.19976 0 1299100 -827.21403 -827.21403 -0.63593762 -38.782965 -101.09416 137.96931 -827.21403 0 1299200 -827.21434 -827.21434 -1.8796574 -3.5584721 8.7591668 -10.839667 -827.21434 0 1299300 -827.21434 -827.21434 1.2068536 -4.7290109 16.768838 -8.4192667 -827.21434 0 1299400 -827.21435 -827.21435 0.49835653 0.13159752 0.68990156 0.67357051 -827.21435 0 1299489 -827.21435 -827.21435 -0.00076859407 -0.067776233 -0.015274582 0.080745033 -827.21435 0 Loop time of 0.772245 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.199759231 -827.214345571 -827.214345571 Force two-norm initial, final = 4.26997 0.000133439 Force max component initial, final = 3.95698 9.48561e-05 Final line search alpha, max atom move = 1 9.48561e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5222 | 0.5222 | 0.5222 | 0.0 | 67.62 Neigh | 0.15892 | 0.15892 | 0.15892 | 0.0 | 20.58 Comm | 0.03159 | 0.03159 | 0.03159 | 0.0 | 4.09 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Other | | 0.05906 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 175 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299489 -827.52437 -827.52437 -1339.8966 731.34383 -920.27239 -3830.7613 -827.52437 0 1299500 -827.54031 -827.54031 60.086244 169.31544 -312.15418 323.09748 -827.54031 0 1299600 -827.54408 -827.54408 3.6442822 -1.9648514 -13.586863 26.484561 -827.54408 0 1299700 -827.54409 -827.54409 0.091922125 -3.5375734 0.8251409 2.9881989 -827.54409 0 1299800 -827.5441 -827.5441 -0.27023204 -0.21934253 0.32692338 -0.91827696 -827.5441 0 1299900 -827.5441 -827.5441 0.11048842 0.17148077 0.23460248 -0.074617994 -827.5441 0 1300000 -827.5441 -827.5441 0.0004568349 0.0058857045 -0.0013726369 -0.0031425629 -827.5441 0 1300089 -827.5441 -827.5441 -0.0012825536 -0.001335602 -0.00046133068 -0.0020507281 -827.5441 0 Loop time of 0.92774 on 1 procs for 600 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 = -827.524370023 -827.544096568 -827.544096568 Force two-norm initial, final = 4.88284 2.9414e-06 Force max component initial, final = 4.49895 2.40853e-06 Final line search alpha, max atom move = 1 2.40853e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66643 | 0.66643 | 0.66643 | 0.0 | 71.83 Neigh | 0.14954 | 0.14954 | 0.14954 | 0.0 | 16.12 Comm | 0.036588 | 0.036588 | 0.036588 | 0.0 | 3.94 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.06 Other | | 0.07452 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 164 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300089 -827.87643 -827.87643 -1420.3662 889.1766 -1061.0847 -4089.1905 -827.87643 0 1300100 -827.89439 -827.89439 328.23726 1216.5418 -1016.0313 784.20129 -827.89439 0 1300200 -827.89888 -827.89888 16.619255 -2.1838032 7.6803049 44.361263 -827.89888 0 1300300 -827.89895 -827.89895 -3.8898788 -16.134858 0.42970062 4.0355211 -827.89895 0 1300400 -827.89895 -827.89895 0.5494925 -5.6916617 5.0047055 2.3354336 -827.89895 0 1300500 -827.89895 -827.89895 0.53939204 0.87995217 1.0908173 -0.35259337 -827.89895 0 1300600 -827.89895 -827.89895 0.17081017 0.42027244 1.100856 -1.0086979 -827.89895 0 1300700 -827.89895 -827.89895 -0.092947171 -0.1259481 -0.40932165 0.25642824 -827.89895 0 1300800 -827.89895 -827.89895 0.64913823 0.37461956 1.2278955 0.34489965 -827.89895 0 1300900 -827.89895 -827.89895 -0.035600266 -0.0086639848 -0.066100905 -0.032035909 -827.89895 0 1301000 -827.89895 -827.89895 0.00027623731 0.0010403101 -0.0012400352 0.001028437 -827.89895 0 1301100 -827.89895 -827.89895 0.00078727476 0.0014685391 8.9540524e-05 0.00080374464 -827.89895 0 1301200 -827.89895 -827.89895 5.4736498e-05 5.050051e-05 4.6258985e-05 6.745e-05 -827.89895 0 1301300 -827.89895 -827.89895 -1.8027688e-08 7.0219472e-08 1.8701825e-07 -3.1132079e-07 -827.89895 0 1301377 -827.89895 -827.89895 -6.8027588e-09 -1.2244123e-09 -3.5159178e-09 -1.5667946e-08 -827.89895 0 Loop time of 1.78182 on 1 procs for 1288 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 = -827.87643333 -827.898950685 -827.898950685 Force two-norm initial, final = 5.25581 2.42814e-11 Force max component initial, final = 4.80104 1.83965e-11 Final line search alpha, max atom move = 1 1.83965e-11 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4245 | 1.4245 | 1.4245 | 0.0 | 79.95 Neigh | 0.13101 | 0.13101 | 0.13101 | 0.0 | 7.35 Comm | 0.065803 | 0.065803 | 0.065803 | 0.0 | 3.69 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.06 Other | | 0.1591 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301377 -828.2177 -828.2177 -1317.3838 1044.0571 -1173.3152 -3822.8934 -828.2177 0 1301400 -828.23634 -828.23634 -16.989002 23.161781 -336.99484 262.86605 -828.23634 0 1301500 -828.23814 -828.23814 2.691602 13.995772 -2.7030487 -3.2179177 -828.23814 0 1301600 -828.23818 -828.23818 -12.244377 -20.874761 -18.88565 3.0272781 -828.23818 0 1301700 -828.23818 -828.23818 0.12094788 0.49493833 -0.58238853 0.45029383 -828.23818 0 1301800 -828.23818 -828.23818 -0.067549909 -0.061583379 -0.088980459 -0.052085889 -828.23818 0 1301900 -828.23818 -828.23818 0.119564 0.031685106 0.21501443 0.11199248 -828.23818 0 1301961 -828.23818 -828.23818 -0.0080518747 -0.0041497521 -0.015328961 -0.0046769106 -828.23818 0 Loop time of 0.901796 on 1 procs for 584 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 = -828.217695748 -828.238180188 -828.238180188 Force two-norm initial, final = 5.0297 4.87549e-05 Force max component initial, final = 4.48701 1.7989e-05 Final line search alpha, max atom move = 1 1.7989e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64415 | 0.64415 | 0.64415 | 0.0 | 71.43 Neigh | 0.14753 | 0.14753 | 0.14753 | 0.0 | 16.36 Comm | 0.036244 | 0.036244 | 0.036244 | 0.0 | 4.02 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.06 Other | | 0.07323 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301961 -828.4893 -828.4893 -1049.8968 1129.1494 -1243.921 -3034.9188 -828.4893 0 1302000 -828.5014 -828.5014 174.13203 -193.05541 -243.30499 958.7565 -828.5014 0 1302100 -828.50195 -828.50195 -7.332022 21.210699 -53.549088 10.342324 -828.50195 0 1302200 -828.50201 -828.50201 10.825843 10.929158 9.9713172 11.577052 -828.50201 0 1302300 -828.50201 -828.50201 -0.2278768 -0.60765969 -0.15863594 0.082665219 -828.50201 0 1302400 -828.50201 -828.50201 0.17225002 -0.35512388 0.35883097 0.51304298 -828.50201 0 1302500 -828.50201 -828.50201 -0.16278343 -0.15544898 -0.19314061 -0.1397607 -828.50201 0 1302600 -828.50201 -828.50201 0.0083555554 0.14078077 -0.017258392 -0.098455711 -828.50201 0 1302700 -828.50201 -828.50201 -0.0037904184 -0.0080224313 0.00086303733 -0.0042118613 -828.50201 0 1302800 -828.50201 -828.50201 -6.1930309e-05 -7.2955167e-05 -4.5924921e-05 -6.691084e-05 -828.50201 0 1302900 -828.50201 -828.50201 -2.6217483e-07 -1.64021e-06 2.2086739e-06 -1.3549883e-06 -828.50201 0 1303000 -828.50201 -828.50201 -7.8368107e-07 -1.252371e-06 -3.2796232e-07 -7.7070984e-07 -828.50201 0 1303053 -828.50201 -828.50201 2.976329e-08 3.3634921e-08 2.5571967e-08 3.0082984e-08 -828.50201 0 Loop time of 1.56064 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.489303395 -828.502013231 -828.502013231 Force two-norm initial, final = 4.20351 6.59986e-11 Force max component initial, final = 3.56116 3.94508e-11 Final line search alpha, max atom move = 1 3.94508e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2022 | 1.2022 | 1.2022 | 0.0 | 77.03 Neigh | 0.16097 | 0.16097 | 0.16097 | 0.0 | 10.31 Comm | 0.059643 | 0.059643 | 0.059643 | 0.0 | 3.82 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.06 Other | | 0.1367 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 178 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303053 -828.61465 -828.61465 -453.81574 1214.8628 -1195.595 -1380.7149 -828.61465 0 1303100 -828.61729 -828.61729 50.714267 57.79705 72.759684 21.586068 -828.61729 0 1303200 -828.61745 -828.61745 -8.2329281 -21.852553 -0.35024862 -2.4959821 -828.61745 0 1303300 -828.61745 -828.61745 -0.91927061 -1.4229291 -1.6737088 0.33882599 -828.61745 0 1303400 -828.61745 -828.61745 0.15872163 -0.50827524 -0.39687206 1.3813122 -828.61745 0 1303500 -828.61745 -828.61745 -0.075056818 -0.49276088 0.19717392 0.070416502 -828.61745 0 1303600 -828.61745 -828.61745 0.032794153 0.035080884 0.029696187 0.033605387 -828.61745 0 1303700 -828.61745 -828.61745 5.1998807e-06 2.3793466e-05 -1.9194353e-05 1.1000529e-05 -828.61745 0 1303800 -828.61745 -828.61745 2.8062735e-07 2.6313848e-06 2.8818427e-06 -4.6713454e-06 -828.61745 0 1303889 -828.61745 -828.61745 5.5889111e-09 6.3995065e-09 3.936383e-09 6.4308437e-09 -828.61745 0 Loop time of 1.21199 on 1 procs for 836 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 = -828.614646416 -828.617450064 -828.617450064 Force two-norm initial, final = 2.61795 1.51552e-11 Force max component initial, final = 1.61979 7.54462e-12 Final line search alpha, max atom move = 1 7.54462e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9196 | 0.9196 | 0.9196 | 0.0 | 75.88 Neigh | 0.1414 | 0.1414 | 0.1414 | 0.0 | 11.67 Comm | 0.046276 | 0.046276 | 0.046276 | 0.0 | 3.82 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.06 Other | | 0.1038 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303889 -828.52411 -828.52411 407.3668 1204.3197 -1028.6605 1046.4412 -828.52411 0 1303900 -828.5254 -828.5254 -45.650371 -56.821902 -27.481731 -52.64748 -828.5254 0 1304000 -828.52566 -828.52566 -75.830051 -151.14112 1.4755383 -77.824572 -828.52566 0 1304100 -828.52567 -828.52567 0.54278447 1.0337745 -0.028806872 0.62338575 -828.52567 0 1304200 -828.52567 -828.52567 -0.22555383 0.033589829 -0.41003239 -0.30021892 -828.52567 0 1304300 -828.52567 -828.52567 -0.038449666 -0.070878759 -0.059385736 0.014915497 -828.52567 0 1304400 -828.52567 -828.52567 -0.10054785 0.082407007 -0.17576528 -0.20828526 -828.52567 0 1304500 -828.52567 -828.52567 -0.29976647 -0.23199428 -0.34715348 -0.32015166 -828.52567 0 1304562 -828.52567 -828.52567 -0.01874929 0.057335097 0.026615525 -0.14019849 -828.52567 0 Loop time of 0.955931 on 1 procs for 673 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 = -828.52411262 -828.525669406 -828.525669406 Force two-norm initial, final = 2.25652 0.000195899 Force max component initial, final = 1.41272 0.000164458 Final line search alpha, max atom move = 1 0.000164458 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74067 | 0.74067 | 0.74067 | 0.0 | 77.48 Neigh | 0.095518 | 0.095518 | 0.095518 | 0.0 | 9.99 Comm | 0.0361 | 0.0361 | 0.0361 | 0.0 | 3.78 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.06 Other | | 0.08295 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304562 -828.19808 -828.19808 1380.9453 1067.8071 -762.06211 3837.0909 -828.19808 0 1304600 -828.2147 -828.2147 -383.75618 -1145.0622 -703.90605 697.69968 -828.2147 0 1304700 -828.21579 -828.21579 -35.477891 -47.517333 -61.289171 2.3728307 -828.21579 0 1304800 -828.21583 -828.21583 -8.5114854 0.44922405 -19.320847 -6.6628335 -828.21583 0 1304900 -828.21584 -828.21584 -0.40229566 -0.63218273 -0.26136691 -0.31333735 -828.21584 0 1305000 -828.21584 -828.21584 0.1983448 0.32040095 0.20096253 0.073670929 -828.21584 0 1305100 -828.21584 -828.21584 0.48670146 0.77792632 0.33678618 0.34539188 -828.21584 0 1305200 -828.21584 -828.21584 0.24203628 0.2522942 0.22235975 0.25145488 -828.21584 0 1305300 -828.21584 -828.21584 -0.021123824 0.072384312 -0.0080161519 -0.12773963 -828.21584 0 1305400 -828.21584 -828.21584 -0.0093684014 -0.016970697 -0.0028000936 -0.0083344135 -828.21584 0 1305500 -828.21584 -828.21584 -0.0002962251 -0.00060212509 -0.0010528575 0.00076630727 -828.21584 0 1305600 -828.21584 -828.21584 -1.5032666e-05 -6.194546e-05 5.5285132e-05 -3.8437669e-05 -828.21584 0 1305700 -828.21584 -828.21584 -5.2933919e-08 -1.8190879e-07 -2.923168e-07 3.1542383e-07 -828.21584 0 1305758 -828.21584 -828.21584 -2.429561e-09 -2.5317991e-09 3.9117491e-08 -4.3874375e-08 -828.21584 0 Loop time of 1.66974 on 1 procs for 1196 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 = -828.198082391 -828.215836149 -828.215836149 Force two-norm initial, final = 4.94145 9.43033e-11 Force max component initial, final = 4.50142 5.14674e-11 Final line search alpha, max atom move = 1 5.14674e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3161 | 1.3161 | 1.3161 | 0.0 | 78.82 Neigh | 0.1423 | 0.1423 | 0.1423 | 0.0 | 8.52 Comm | 0.062613 | 0.062613 | 0.062613 | 0.0 | 3.75 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0010161 | 0.0010161 | 0.0010161 | 0.0 | 0.06 Other | | 0.1475 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305758 -827.68902 -827.68902 2238.7317 838.96738 -457.19387 6334.4214 -827.68902 0 1305800 -827.73232 -827.73232 -271.45881 -377.90334 425.11821 -861.59128 -827.73232 0 1305900 -827.73428 -827.73428 15.616683 47.534722 43.415084 -44.099757 -827.73428 0 1306000 -827.7343 -827.7343 1.4567195 1.5377473 1.1817192 1.6506918 -827.7343 0 1306100 -827.7343 -827.7343 -0.36439028 2.2629261 -6.6863642 3.3302673 -827.7343 0 1306200 -827.7343 -827.7343 -0.50278643 -0.48200693 -1.4350051 0.40865271 -827.7343 0 1306300 -827.7343 -827.7343 -0.012880127 -0.1016291 -0.0078129518 0.070801668 -827.7343 0 1306400 -827.7343 -827.7343 -0.013139333 -0.084723003 0.10129768 -0.055992678 -827.7343 0 1306500 -827.7343 -827.7343 0.00067651241 0.00065383681 0.00063101373 0.00074468669 -827.7343 0 1306600 -827.7343 -827.7343 2.1221771e-07 -2.8333367e-06 1.952385e-06 1.5176048e-06 -827.7343 0 1306688 -827.7343 -827.7343 -5.4835665e-09 -2.0762644e-09 -7.018016e-08 5.5805725e-08 -827.7343 0 Loop time of 1.37596 on 1 procs for 930 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 = -827.689016877 -827.734301999 -827.734301999 Force two-norm initial, final = 7.82758 1.13476e-10 Force max component initial, final = 7.43298 8.23872e-11 Final line search alpha, max atom move = 1 8.23872e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0226 | 1.0226 | 1.0226 | 0.0 | 74.32 Neigh | 0.18394 | 0.18394 | 0.18394 | 0.0 | 13.37 Comm | 0.053651 | 0.053651 | 0.053651 | 0.0 | 3.90 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.06 Other | | 0.1148 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 204 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306688 -827.08849 -827.08849 2736.8312 470.63021 -243.16905 7983.0324 -827.08849 0 1306700 -827.14366 -827.14366 -100.75125 247.11451 -304.72157 -244.64669 -827.14366 0 1306800 -827.15626 -827.15626 -53.604593 -27.402073 -81.246345 -52.165361 -827.15626 0 1306900 -827.15665 -827.15665 -8.4390668 -5.2362952 -6.2726255 -13.80828 -827.15665 0 1307000 -827.15666 -827.15666 -0.17060193 -0.47767639 -0.30762601 0.2734966 -827.15666 0 1307100 -827.15666 -827.15666 0.76272533 0.87740763 0.99737419 0.41339417 -827.15666 0 1307200 -827.15666 -827.15666 -0.14434645 -0.095034352 0.17388883 -0.51189382 -827.15666 0 1307300 -827.15666 -827.15666 -0.012141463 -0.018992519 -0.0032485647 -0.014183306 -827.15666 0 1307400 -827.15666 -827.15666 0.00015484478 0.00015519022 0.0001541763 0.00015516782 -827.15666 0 1307500 -827.15666 -827.15666 -1.6363015e-07 -1.7291663e-07 -7.8077709e-07 4.6280326e-07 -827.15666 0 1307588 -827.15666 -827.15666 7.0915072e-09 7.2530056e-09 7.7675591e-09 6.2539569e-09 -827.15666 0 Loop time of 1.31262 on 1 procs for 900 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 = -827.088487882 -827.156663697 -827.156663697 Force two-norm initial, final = 9.77545 2.11632e-11 Force max component initial, final = 9.37128 9.12279e-12 Final line search alpha, max atom move = 1 9.12279e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98993 | 0.98993 | 0.98993 | 0.0 | 75.42 Neigh | 0.15944 | 0.15944 | 0.15944 | 0.0 | 12.15 Comm | 0.050831 | 0.050831 | 0.050831 | 0.0 | 3.87 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.06 Other | | 0.1115 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 174 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307588 -826.47565 -826.47565 2901.926 140.05714 -42.777863 8608.4988 -826.47565 0 1307600 -826.53842 -826.53842 -31.614123 47.734374 231.82239 -374.39914 -826.53842 0 1307700 -826.55277 -826.55277 88.107757 212.94297 28.6833 22.697004 -826.55277 0 1307800 -826.55295 -826.55295 10.508131 16.995695 7.3784249 7.1502725 -826.55295 0 1307900 -826.55296 -826.55296 3.4901893 1.590402 2.2896596 6.5905064 -826.55296 0 1308000 -826.55296 -826.55296 -0.05104583 -0.49875965 -0.33522967 0.68085183 -826.55296 0 1308100 -826.55296 -826.55296 0.054501441 0.33028266 -0.17495229 0.0081739575 -826.55296 0 1308200 -826.55296 -826.55296 0.022096995 0.057393083 -0.038822025 0.047719928 -826.55296 0 1308300 -826.55296 -826.55296 0.017834651 0.014036758 0.020886317 0.018580877 -826.55296 0 1308400 -826.55296 -826.55296 0.0004502158 -0.0022902709 -0.0014791238 0.0051200421 -826.55296 0 1308500 -826.55296 -826.55296 4.635187e-05 8.2271361e-05 -1.8852855e-05 7.5637105e-05 -826.55296 0 1308568 -826.55296 -826.55296 5.5635937e-07 1.2725815e-07 4.2191046e-07 1.1199095e-06 -826.55296 0 Loop time of 1.4461 on 1 procs for 980 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 = -826.475651545 -826.552964413 -826.552964413 Force two-norm initial, final = 10.5194 2.79461e-09 Force max component initial, final = 10.1106 1.31523e-09 Final line search alpha, max atom move = 1 1.31523e-09 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 74.66 Neigh | 0.1878 | 0.1878 | 0.1878 | 0.0 | 12.99 Comm | 0.056082 | 0.056082 | 0.056082 | 0.0 | 3.88 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.05 Other | | 0.1217 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 208 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308568 -825.8979 -825.8979 2830.6147 -97.491733 60.23887 8529.0968 -825.8979 0 1308600 -825.96698 -825.96698 39.97072 103.11582 1.4931668 15.303177 -825.96698 0 1308700 -825.97206 -825.97206 108.32341 315.05267 83.955627 -74.038056 -825.97206 0 1308800 -825.97226 -825.97226 -11.125484 -16.920783 -12.852854 -3.602815 -825.97226 0 1308900 -825.97226 -825.97226 -2.8458431 -0.29210758 -3.7624498 -4.4829719 -825.97226 0 1309000 -825.97227 -825.97227 -0.14400524 -0.11461536 -0.095592676 -0.22180768 -825.97227 0 1309100 -825.97227 -825.97227 -0.051417267 -0.07436507 -0.052249681 -0.02763705 -825.97227 0 1309200 -825.97227 -825.97227 0.038225714 0.05411615 0.083105422 -0.022544431 -825.97227 0 1309203 -825.97227 -825.97227 0.033426981 0.012927196 0.090621566 -0.0032678188 -825.97227 0 Loop time of 0.95644 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.897898694 -825.972265193 -825.972265193 Force two-norm initial, final = 10.4153 0.000126068 Force max component initial, final = 10.0229 0.000106546 Final line search alpha, max atom move = 1 0.000106546 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6988 | 0.6988 | 0.6988 | 0.0 | 73.06 Neigh | 0.13909 | 0.13909 | 0.13909 | 0.0 | 14.54 Comm | 0.038069 | 0.038069 | 0.038069 | 0.0 | 3.98 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.07975 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 153 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 : 1309203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309203 -825.37761 -825.37761 2612.8539 -265.09776 115.19725 7988.4622 -825.37761 0 1309300 -825.44158 -825.44158 -204.94949 -176.42522 -276.55643 -161.86681 -825.44158 0 1309400 -825.44205 -825.44205 3.5065447 18.681433 -6.2521594 -1.9096399 -825.44205 0 1309500 -825.44206 -825.44206 -4.5907014 -1.6892542 -10.46438 -1.6184705 -825.44206 0 1309600 -825.44206 -825.44206 2.0994191 0.8298702 3.5641221 1.904265 -825.44206 0 1309700 -825.44206 -825.44206 0.96800649 0.57634567 0.66595898 1.6617148 -825.44206 0 1309800 -825.44206 -825.44206 0.06035116 0.16208823 0.039107079 -0.020141829 -825.44206 0 1309870 -825.44206 -825.44206 0.043778374 0.056362767 0.053161781 0.021810573 -825.44206 0 Loop time of 1.0165 on 1 procs for 667 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 = -825.377609745 -825.442064506 -825.442064506 Force two-norm initial, final = 9.75225 0.000128853 Force max component initial, final = 9.39277 6.6313e-05 Final line search alpha, max atom move = 1 6.6313e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73865 | 0.73865 | 0.73865 | 0.0 | 72.67 Neigh | 0.15321 | 0.15321 | 0.15321 | 0.0 | 15.07 Comm | 0.040319 | 0.040319 | 0.040319 | 0.0 | 3.97 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.06 Other | | 0.08364 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59513 ave 59513 max 59513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59513 Ave neighs/atom = 513.043 Neighbor list builds = 168 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 : 1309870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309870 -825.58478 -825.58478 -624.77449 -145.73475 206.15245 -1934.7412 -825.58478 0 1309900 -825.58899 -825.58899 23.304964 7.3203142 26.987745 35.606833 -825.58899 0 1310000 -825.58936 -825.58936 8.3701441 -20.18455 31.704863 13.590119 -825.58936 0 1310100 -825.58939 -825.58939 -1.6513947 -0.21209492 -3.5452519 -1.1968372 -825.58939 0 1310200 -825.58939 -825.58939 -0.040916863 -1.299248 0.53975628 0.63674117 -825.58939 0 1310300 -825.58939 -825.58939 0.04657177 0.036600185 0.0060369383 0.097078186 -825.58939 0 1310400 -825.58939 -825.58939 0.030109732 -0.0089842778 0.0078802836 0.091433191 -825.58939 0 1310500 -825.58939 -825.58939 0.014224155 0.0045744901 0.0048662977 0.033231676 -825.58939 0 1310600 -825.58939 -825.58939 -0.0032348024 -0.0024683603 -0.003325075 -0.0039109719 -825.58939 0 1310700 -825.58939 -825.58939 -0.00027911321 0.00032330904 0.00038926835 -0.001549917 -825.58939 0 1310800 -825.58939 -825.58939 -0.00029303811 -0.00078626536 0.00052100229 -0.00061385126 -825.58939 0 1310900 -825.58939 -825.58939 -1.0538914e-05 4.8614288e-05 -0.0001982153 0.00011798427 -825.58939 0 1310985 -825.58939 -825.58939 -5.6615761e-08 0.00073773489 -0.00074108244 3.1777074e-06 -825.58939 0 Loop time of 1.56648 on 1 procs for 1115 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 = -825.584780144 -825.589391515 -825.589391515 Force two-norm initial, final = 2.38065 1.23551e-06 Force max component initial, final = 2.27609 8.71683e-07 Final line search alpha, max atom move = 1 8.71683e-07 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2358 | 1.2358 | 1.2358 | 0.0 | 78.89 Neigh | 0.13126 | 0.13126 | 0.13126 | 0.0 | 8.38 Comm | 0.05867 | 0.05867 | 0.05867 | 0.0 | 3.75 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.06 Other | | 0.1396 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310985 -825.0734 -825.0734 2317.8098 -345.33892 176.61682 7122.1514 -825.0734 0 1311000 -825.1158 -825.1158 -1294.6744 1798.2381 -3220.8944 -2461.3668 -825.1158 0 1311100 -825.12415 -825.12415 28.383381 44.724159 11.080352 29.345632 -825.12415 0 1311200 -825.12424 -825.12424 6.5491542 8.6718658 9.6883264 1.2872704 -825.12424 0 1311300 -825.12425 -825.12425 0.26725254 0.6903982 1.2470656 -1.1357062 -825.12425 0 1311400 -825.12425 -825.12425 -0.15403674 -0.097527728 0.3359996 -0.70058209 -825.12425 0 1311500 -825.12425 -825.12425 -0.22254119 -0.11790527 -0.27899068 -0.27072763 -825.12425 0 1311600 -825.12425 -825.12425 -0.030447736 0.01180218 -0.050557894 -0.052587494 -825.12425 0 1311700 -825.12425 -825.12425 -0.023840029 -0.043644403 0.01233011 -0.040205793 -825.12425 0 1311800 -825.12425 -825.12425 -0.0012503602 0.00071321567 -0.0051150943 0.00065079811 -825.12425 0 1311900 -825.12425 -825.12425 6.5842601e-07 3.6976553e-07 -2.26541e-07 1.8320535e-06 -825.12425 0 1312000 -825.12425 -825.12425 1.2505257e-06 9.3171376e-07 9.3299163e-07 1.8868716e-06 -825.12425 0 1312100 -825.12425 -825.12425 2.9244849e-08 2.2118929e-08 5.0121634e-08 1.5493985e-08 -825.12425 0 1312123 -825.12425 -825.12425 -1.5518088e-08 -4.324894e-09 -1.7049675e-08 -2.5179696e-08 -825.12425 0 Loop time of 1.62702 on 1 procs for 1138 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 = -825.073401546 -825.124247663 -825.124247663 Force two-norm initial, final = 8.69436 3.69236e-11 Force max component initial, final = 8.37743 2.96171e-11 Final line search alpha, max atom move = 1 2.96171e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2584 | 1.2584 | 1.2584 | 0.0 | 77.35 Neigh | 0.16479 | 0.16479 | 0.16479 | 0.0 | 10.13 Comm | 0.061948 | 0.061948 | 0.061948 | 0.0 | 3.81 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.06 Other | | 0.1406 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59483 ave 59483 max 59483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59483 Ave neighs/atom = 512.784 Neighbor list builds = 181 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 : 1312123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312123 -824.68803 -824.68803 1945.9637 -429.25885 172.48992 6094.66 -824.68803 0 1312200 -824.72514 -824.72514 35.511143 57.214229 10.77737 38.54183 -824.72514 0 1312300 -824.72609 -824.72609 14.748797 30.13526 -4.8807549 18.991886 -824.72609 0 1312400 -824.7261 -824.7261 -0.49996767 -0.36492695 0.29685241 -1.4318285 -824.7261 0 1312500 -824.7261 -824.7261 3.6279823 4.7042388 3.6600095 2.5196986 -824.7261 0 1312600 -824.7261 -824.7261 -0.027877021 -0.060683718 -0.012046133 -0.010901211 -824.7261 0 1312700 -824.7261 -824.7261 -0.0022085645 -0.0043020085 2.7580557e-05 -0.0023512655 -824.7261 0 1312800 -824.7261 -824.7261 3.9568268e-07 -6.0448441e-07 6.197823e-06 -4.4062905e-06 -824.7261 0 1312900 -824.7261 -824.7261 4.1107313e-08 5.5699278e-08 9.1424944e-08 -2.3802282e-08 -824.7261 0 1312901 -824.7261 -824.7261 -5.2657978e-09 -1.0877839e-08 -6.1506813e-09 1.2311266e-09 -824.7261 0 Loop time of 1.15236 on 1 procs for 778 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 = -824.688034003 -824.726097672 -824.726097672 Force two-norm initial, final = 7.45292 4.44197e-11 Force max component initial, final = 7.17238 1.33079e-11 Final line search alpha, max atom move = 1 1.33079e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8604 | 0.8604 | 0.8604 | 0.0 | 74.66 Neigh | 0.14954 | 0.14954 | 0.14954 | 0.0 | 12.98 Comm | 0.044685 | 0.044685 | 0.044685 | 0.0 | 3.88 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.06 Other | | 0.09688 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 164 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312901 -824.36867 -824.36867 1594.9719 -423.40401 128.6414 5079.6783 -824.36867 0 1313000 -824.39525 -824.39525 -9.9916929 10.937275 -30.885993 -10.02636 -824.39525 0 1313100 -824.39548 -824.39548 16.379397 -12.902381 30.179716 31.860857 -824.39548 0 1313200 -824.3955 -824.3955 0.030199843 -0.15389504 -2.9637444 3.2082389 -824.3955 0 1313257 -824.3955 -824.3955 -0.1959978 0.025039959 -0.28348773 -0.32954564 -824.3955 0 Loop time of 0.624585 on 1 procs for 356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.368667153 -824.395504058 -824.395504058 Force two-norm initial, final = 6.21626 0.000560298 Force max component initial, final = 5.98048 0.000387983 Final line search alpha, max atom move = 1 0.000387983 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39321 | 0.39321 | 0.39321 | 0.0 | 62.96 Neigh | 0.16022 | 0.16022 | 0.16022 | 0.0 | 25.65 Comm | 0.026166 | 0.026166 | 0.026166 | 0.0 | 4.19 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.05 Other | | 0.0446 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 1313257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313257 -824.11391 -824.11391 1270.8232 -371.52246 115.64659 4068.3454 -824.11391 0 1313300 -824.13058 -824.13058 -40.469164 -48.516857 -10.63984 -62.250795 -824.13058 0 1313400 -824.1313 -824.1313 -5.3259955 -1.4310796 -4.9762439 -9.5706628 -824.1313 0 1313500 -824.13132 -824.13132 14.468248 5.3760276 23.308754 14.719961 -824.13132 0 1313600 -824.13132 -824.13132 4.5952065 9.6515826 3.9487663 0.18527046 -824.13132 0 1313700 -824.13132 -824.13132 0.78200007 0.56771171 0.44339992 1.3348886 -824.13132 0 1313800 -824.13132 -824.13132 0.13963615 0.1157292 0.15263978 0.15053946 -824.13132 0 1313900 -824.13132 -824.13132 0.00026746831 -0.00051670023 -0.00034324412 0.0016623493 -824.13132 0 1314000 -824.13132 -824.13132 -8.1625489e-08 2.8880396e-06 -3.0384322e-06 -9.4483871e-08 -824.13132 0 1314032 -824.13132 -824.13132 1.0653583e-07 9.8592919e-08 1.5214156e-07 6.8873025e-08 -824.13132 0 Loop time of 1.12697 on 1 procs for 775 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 = -824.113914521 -824.131322796 -824.131322796 Force two-norm initial, final = 4.98163 5.62712e-10 Force max component initial, final = 4.79156 1.79235e-10 Final line search alpha, max atom move = 1 1.79235e-10 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8564 | 0.8564 | 0.8564 | 0.0 | 75.99 Neigh | 0.13097 | 0.13097 | 0.13097 | 0.0 | 11.62 Comm | 0.043086 | 0.043086 | 0.043086 | 0.0 | 3.82 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.06 Other | | 0.09568 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314032 -823.9212 -823.9212 969.8808 -286.44271 102.0133 3094.0718 -823.9212 0 1314100 -823.93095 -823.93095 -190.77054 -297.72348 -295.56665 20.978524 -823.93095 0 1314200 -823.93134 -823.93134 2.6442805 -4.6465213 4.3173142 8.2620487 -823.93134 0 1314300 -823.93134 -823.93134 -1.6417904 -0.32398739 -0.91725007 -3.6841338 -823.93134 0 1314400 -823.93134 -823.93134 0.099422416 -0.75136698 -0.63513858 1.6847728 -823.93134 0 1314500 -823.93134 -823.93134 0.39146065 0.19308476 0.37983505 0.60146213 -823.93134 0 1314600 -823.93134 -823.93134 -0.042934532 -0.13206299 0.039182821 -0.035923427 -823.93134 0 1314700 -823.93134 -823.93134 -0.024960102 0.084913028 -0.05430885 -0.10548448 -823.93134 0 1314800 -823.93134 -823.93134 0.0012086897 -0.019589528 0.010488937 0.01272666 -823.93134 0 1314900 -823.93134 -823.93134 3.0806291e-05 3.6796979e-05 2.2369877e-05 3.3252017e-05 -823.93134 0 1314998 -823.93134 -823.93134 3.3887367e-06 1.7623253e-07 6.2792042e-06 3.7107733e-06 -823.93134 0 Loop time of 1.37371 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.921195991 -823.931344659 -823.931344659 Force two-norm initial, final = 3.78793 8.76082e-09 Force max component initial, final = 3.64518 7.39919e-09 Final line search alpha, max atom move = 1 7.39919e-09 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0701 | 1.0701 | 1.0701 | 0.0 | 77.90 Neigh | 0.13157 | 0.13157 | 0.13157 | 0.0 | 9.58 Comm | 0.051639 | 0.051639 | 0.051639 | 0.0 | 3.76 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.06 Other | | 0.1194 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314998 -823.78846 -823.78846 658.65888 -217.60202 63.13894 2130.4397 -823.78846 0 1315000 -823.78878 -823.78878 52.693033 249.85679 214.93065 -306.70834 -823.78878 0 1315100 -823.79323 -823.79323 -100.27953 -85.014428 -144.65147 -71.172681 -823.79323 0 1315200 -823.79333 -823.79333 1.5151267 2.5726987 0.17078753 1.8018938 -823.79333 0 1315300 -823.79333 -823.79333 0.38701303 2.815888 0.94277331 -2.5976222 -823.79333 0 1315400 -823.79333 -823.79333 0.096981236 -0.14206585 0.055188759 0.3778208 -823.79333 0 1315500 -823.79333 -823.79333 0.025244698 -0.044125547 -0.031718425 0.15157807 -823.79333 0 1315600 -823.79333 -823.79333 -0.019438115 -0.0097035176 -0.015705624 -0.032905205 -823.79333 0 1315623 -823.79333 -823.79333 0.0011028849 0.0046110708 -0.010336118 0.0090337017 -823.79333 0 Loop time of 0.92165 on 1 procs for 625 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 = -823.788456304 -823.79332888 -823.79332888 Force two-norm initial, final = 2.60954 2.02064e-05 Force max component initial, final = 2.51049 1.21818e-05 Final line search alpha, max atom move = 1 1.21818e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68978 | 0.68978 | 0.68978 | 0.0 | 74.84 Neigh | 0.11835 | 0.11835 | 0.11835 | 0.0 | 12.84 Comm | 0.035482 | 0.035482 | 0.035482 | 0.0 | 3.85 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.05 Other | | 0.07742 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315623 -823.7138 -823.7138 377.02316 -99.347354 29.92752 1200.4893 -823.7138 0 1315700 -823.71533 -823.71533 -128.12048 -93.10391 -202.23266 -89.024874 -823.71533 0 1315800 -823.71536 -823.71536 -9.6561294 -14.26198 -5.6817475 -9.0246606 -823.71536 0 1315900 -823.71536 -823.71536 -1.0877175 -0.55328819 -0.132212 -2.5776522 -823.71536 0 1316000 -823.71536 -823.71536 0.078392745 0.30891514 -0.010327915 -0.063408991 -823.71536 0 1316100 -823.71536 -823.71536 0.00035864561 -0.00024699679 3.7719706e-05 0.0012852139 -823.71536 0 1316200 -823.71536 -823.71536 -2.6960045e-05 -4.1201031e-05 -7.7493479e-05 3.7814374e-05 -823.71536 0 1316300 -823.71536 -823.71536 -3.8152424e-07 -1.2013219e-06 2.4299992e-07 -1.8625073e-07 -823.71536 0 1316400 -823.71536 -823.71536 -1.1419516e-07 -8.5034547e-08 -5.0859915e-08 -2.0669102e-07 -823.71536 0 1316419 -823.71536 -823.71536 -6.1697737e-09 -7.290201e-08 -5.3217491e-08 1.0761018e-07 -823.71536 0 Loop time of 1.11259 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.713800362 -823.715362564 -823.715362564 Force two-norm initial, final = 1.46723 1.68095e-10 Force max component initial, final = 1.41488 1.26828e-10 Final line search alpha, max atom move = 1 1.26828e-10 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87984 | 0.87984 | 0.87984 | 0.0 | 79.08 Neigh | 0.090641 | 0.090641 | 0.090641 | 0.0 | 8.15 Comm | 0.041595 | 0.041595 | 0.041595 | 0.0 | 3.74 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.09974 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 1316419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316419 -823.69694 -823.69694 93.221596 -18.955076 14.995712 283.62415 -823.69694 0 1316500 -823.69703 -823.69703 -3.2527127 -8.2029414 5.4768551 -7.0320519 -823.69703 0 1316600 -823.69703 -823.69703 0.19448023 0.24631402 0.035719786 0.3014069 -823.69703 0 1316700 -823.69703 -823.69703 -0.051141057 -0.018433384 -0.083852967 -0.051136821 -823.69703 0 1316800 -823.69703 -823.69703 0.026895712 -0.13048416 -0.056958278 0.26812957 -823.69703 0 1316900 -823.69703 -823.69703 0.00041957919 0.0031996194 -0.0024081358 0.00046725393 -823.69703 0 1317000 -823.69703 -823.69703 5.6861085e-05 7.5535073e-05 5.4117535e-05 4.0930647e-05 -823.69703 0 1317100 -823.69703 -823.69703 1.5479192e-06 2.8962055e-07 3.0382017e-06 1.3159353e-06 -823.69703 0 1317129 -823.69703 -823.69703 -1.0027738e-06 -9.534852e-07 -1.1632473e-06 -8.9158904e-07 -823.69703 0 Loop time of 0.961647 on 1 procs for 710 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 = -823.696943335 -823.69703305 -823.69703305 Force two-norm initial, final = 0.346782 2.08638e-09 Force max component initial, final = 0.334307 1.37114e-09 Final line search alpha, max atom move = 1 1.37114e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7903 | 0.7903 | 0.7903 | 0.0 | 82.18 Neigh | 0.047631 | 0.047631 | 0.047631 | 0.0 | 4.95 Comm | 0.034797 | 0.034797 | 0.034797 | 0.0 | 3.62 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.06 Other | | 0.08817 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1317129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317129 -823.73728 -823.73728 -170.45545 68.779075 7.2878207 -587.43323 -823.73728 0 1317200 -823.73766 -823.73766 -32.581621 -70.911675 2.8656593 -29.698846 -823.73766 0 1317300 -823.73767 -823.73767 0.65234326 0.94573307 0.52780299 0.48349371 -823.73767 0 1317400 -823.73767 -823.73767 1.2493787 1.3021788 1.3712934 1.074664 -823.73767 0 1317500 -823.73767 -823.73767 -0.11960245 -0.10559118 -0.096774833 -0.15644134 -823.73767 0 1317600 -823.73767 -823.73767 -0.014695872 -0.011782269 -0.022938931 -0.0093664159 -823.73767 0 1317700 -823.73767 -823.73767 -0.0001317382 -0.00018287463 -5.2902221e-05 -0.00015943776 -823.73767 0 1317800 -823.73767 -823.73767 -9.4486701e-06 -1.5839129e-05 -5.3330347e-06 -7.1738466e-06 -823.73767 0 1317898 -823.73767 -823.73767 1.1273065e-07 3.5455384e-07 -6.4404148e-08 4.8042251e-08 -823.73767 0 Loop time of 1.10004 on 1 procs for 769 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 = -823.737275725 -823.737674221 -823.737674221 Force two-norm initial, final = 0.721078 4.34068e-10 Force max component initial, final = 0.692421 4.179e-10 Final line search alpha, max atom move = 1 4.179e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85515 | 0.85515 | 0.85515 | 0.0 | 77.74 Neigh | 0.10798 | 0.10798 | 0.10798 | 0.0 | 9.82 Comm | 0.041406 | 0.041406 | 0.041406 | 0.0 | 3.76 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.06 Other | | 0.09473 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59386 ave 59386 max 59386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59386 Ave neighs/atom = 511.948 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317898 -823.83515 -823.83515 -433.65439 176.76937 -23.967481 -1453.765 -823.83515 0 1317900 -823.8353 -823.8353 -214.21053 -310.63795 -291.12546 -40.868169 -823.8353 0 1318000 -823.83758 -823.83758 77.990988 122.34343 234.34245 -122.71292 -823.83758 0 1318100 -823.83759 -823.83759 -0.61765339 -1.6182466 -0.99139607 0.75668253 -823.83759 0 1318200 -823.83759 -823.83759 0.89373533 0.15176512 2.0091206 0.52032029 -823.83759 0 1318300 -823.83759 -823.83759 -0.10812782 0.26843988 -0.55472518 -0.038098173 -823.83759 0 1318400 -823.83759 -823.83759 -0.027226945 -0.034548099 0.0003703234 -0.047503059 -823.83759 0 1318500 -823.83759 -823.83759 -0.00085243186 0.0060309476 -0.0054379087 -0.0031503345 -823.83759 0 1318579 -823.83759 -823.83759 0.0068476765 0.0047868781 0.012241102 0.0035150493 -823.83759 0 Loop time of 0.969907 on 1 procs for 681 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 = -823.835146384 -823.837592054 -823.837592054 Force two-norm initial, final = 1.78393 1.64413e-05 Force max component initial, final = 1.71351 1.44267e-05 Final line search alpha, max atom move = 1 1.44267e-05 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75745 | 0.75745 | 0.75745 | 0.0 | 78.09 Neigh | 0.091183 | 0.091183 | 0.091183 | 0.0 | 9.40 Comm | 0.036413 | 0.036413 | 0.036413 | 0.0 | 3.75 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.08415 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 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 : 1318579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318579 -823.99194 -823.99194 -721.65844 209.32243 -67.421338 -2306.8764 -823.99194 0 1318600 -823.99735 -823.99735 235.72336 475.59036 370.3648 -138.78509 -823.99735 0 1318700 -823.99818 -823.99818 -5.339892 -1.9008211 -6.0589803 -8.0598746 -823.99818 0 1318800 -823.99819 -823.99819 -0.79765041 -1.1588909 -1.0633762 -0.17068404 -823.99819 0 1318900 -823.99819 -823.99819 -0.39165616 -0.12715005 -0.045418137 -1.0024003 -823.99819 0 1319000 -823.99819 -823.99819 -0.053154674 -0.14820495 -0.060009326 0.048750254 -823.99819 0 1319100 -823.99819 -823.99819 -0.00020166398 -0.00021416535 -0.00047962524 8.8798658e-05 -823.99819 0 1319200 -823.99819 -823.99819 -1.0421323e-06 -4.9481113e-07 -1.3324262e-06 -1.2991596e-06 -823.99819 0 1319268 -823.99819 -823.99819 -5.3166619e-08 -9.5870155e-08 -3.7857088e-08 -2.5772614e-08 -823.99819 0 Loop time of 1.00207 on 1 procs for 689 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 = -823.991939237 -823.99819281 -823.99819281 Force two-norm initial, final = 2.82254 4.19348e-10 Force max component initial, final = 2.71873 1.12963e-10 Final line search alpha, max atom move = 1 1.12963e-10 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76618 | 0.76618 | 0.76618 | 0.0 | 76.46 Neigh | 0.1116 | 0.1116 | 0.1116 | 0.0 | 11.14 Comm | 0.038148 | 0.038148 | 0.038148 | 0.0 | 3.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.06 Other | | 0.08537 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59437 Ave neighs/atom = 512.388 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 : 1319268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319268 -824.20956 -824.20956 -995.87702 251.57259 -105.20244 -3134.0012 -824.20956 0 1319300 -824.22014 -824.22014 -46.680877 18.632769 -527.51878 368.84338 -824.22014 0 1319400 -824.22132 -824.22132 -5.0960528 21.081626 -48.267955 11.898171 -824.22132 0 1319500 -824.22135 -824.22135 -7.2489696 -12.975173 -13.926058 5.1543222 -824.22135 0 1319600 -824.22135 -824.22135 -0.56751707 1.0371389 1.7624422 -4.5021323 -824.22135 0 1319700 -824.22135 -824.22135 -0.17085382 -0.14805043 -0.20835039 -0.15616063 -824.22135 0 1319736 -824.22135 -824.22135 -0.0040527306 -0.0098126428 -0.0033396443 0.00099409543 -824.22135 0 Loop time of 0.745806 on 1 procs for 468 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 = -824.209562745 -824.221347769 -824.221347769 Force two-norm initial, final = 3.83231 5.9598e-05 Force max component initial, final = 3.69283 1.15591e-05 Final line search alpha, max atom move = 1 1.15591e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51945 | 0.51945 | 0.51945 | 0.0 | 69.65 Neigh | 0.13771 | 0.13771 | 0.13771 | 0.0 | 18.46 Comm | 0.029913 | 0.029913 | 0.029913 | 0.0 | 4.01 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.05 Other | | 0.05826 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319736 -824.49021 -824.49021 -1244.919 312.8238 -112.13637 -3935.4446 -824.49021 0 1319800 -824.50859 -824.50859 -29.10888 -23.934625 -16.343405 -47.048608 -824.50859 0 1319900 -824.50919 -824.50919 1.0241797 1.7483664 18.75553 -17.431357 -824.50919 0 1320000 -824.5092 -824.5092 -0.70397172 -4.4000719 3.9020438 -1.6138871 -824.5092 0 1320100 -824.5092 -824.5092 -0.21198677 0.082472163 -0.98562103 0.26718856 -824.5092 0 1320200 -824.5092 -824.5092 0.0095323122 0.12214727 -0.053371523 -0.040178808 -824.5092 0 1320300 -824.5092 -824.5092 0.15995957 -0.015526048 0.30482515 0.19057961 -824.5092 0 1320400 -824.5092 -824.5092 0.03930904 -0.0045114441 0.081848878 0.040589685 -824.5092 0 1320500 -824.5092 -824.5092 -0.0038926999 0.0078780423 -0.011153633 -0.0084025086 -824.5092 0 1320531 -824.5092 -824.5092 -0.0074565042 -0.006416532 -0.0075677775 -0.0083852031 -824.5092 0 Loop time of 1.19349 on 1 procs for 795 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 = -824.490213799 -824.509200086 -824.509200086 Force two-norm initial, final = 4.81211 1.84491e-05 Force max component initial, final = 4.63597 9.87781e-06 Final line search alpha, max atom move = 1 9.87781e-06 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89307 | 0.89307 | 0.89307 | 0.0 | 74.83 Neigh | 0.15581 | 0.15581 | 0.15581 | 0.0 | 13.05 Comm | 0.045705 | 0.045705 | 0.045705 | 0.0 | 3.83 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.05 Other | | 0.09812 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 170 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 : 1320531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320531 -824.83609 -824.83609 -1506.7645 332.53752 -145.93829 -4706.8927 -824.83609 0 1320600 -824.86312 -824.86312 -24.715737 -82.973618 -25.560085 34.386491 -824.86312 0 1320700 -824.86391 -824.86391 7.6122246 2.8135934 6.2283874 13.794693 -824.86391 0 1320800 -824.86392 -824.86392 -18.530495 2.1086385 -17.885196 -39.814929 -824.86392 0 1320900 -824.86392 -824.86392 -3.616224 -1.1213301 -5.9881686 -3.7391733 -824.86392 0 1321000 -824.86392 -824.86392 -0.2906659 -0.41658819 -0.31105427 -0.14435522 -824.86392 0 1321100 -824.86392 -824.86392 0.0010713036 0.0011743296 0.00079071189 0.0012488693 -824.86392 0 1321200 -824.86392 -824.86392 -1.1518321e-05 0.00023640466 -0.00026208067 -8.8789497e-06 -824.86392 0 1321300 -824.86392 -824.86392 2.6317986e-09 4.4150484e-07 3.3201887e-08 -4.6681133e-07 -824.86392 0 1321359 -824.86392 -824.86392 4.1686452e-09 4.6376917e-08 6.6368077e-09 -4.0507789e-08 -824.86392 0 Loop time of 1.22567 on 1 procs for 828 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 = -824.836093474 -824.863921319 -824.863921319 Force two-norm initial, final = 5.75369 8.38361e-11 Force max component initial, final = 5.54293 5.45904e-11 Final line search alpha, max atom move = 1 5.45904e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91968 | 0.91968 | 0.91968 | 0.0 | 75.04 Neigh | 0.15551 | 0.15551 | 0.15551 | 0.0 | 12.69 Comm | 0.047023 | 0.047023 | 0.047023 | 0.0 | 3.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.06 Other | | 0.1026 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321359 -825.24856 -825.24856 -1747.6076 322.06591 -153.37419 -5411.5144 -825.24856 0 1321400 -825.28383 -825.28383 -223.66564 -130.31156 -395.88877 -144.7966 -825.28383 0 1321500 -825.28628 -825.28628 13.020034 21.390716 24.751925 -7.0825384 -825.28628 0 1321600 -825.28631 -825.28631 1.2379852 -0.66435234 6.13382 -1.755512 -825.28631 0 1321700 -825.28632 -825.28632 -0.27521979 -0.38155065 -0.72525318 0.28114444 -825.28632 0 1321800 -825.28632 -825.28632 0.2631761 0.25742012 -1.009159 1.5412672 -825.28632 0 1321900 -825.28632 -825.28632 0.022576719 -0.059253702 0.10404141 0.022942452 -825.28632 0 1322000 -825.28632 -825.28632 -0.0012574803 -0.00024359072 -0.002059439 -0.0014694112 -825.28632 0 1322049 -825.28632 -825.28632 -0.00055047243 0.00012673531 -0.00097761769 -0.0008005349 -825.28632 0 Loop time of 1.08011 on 1 procs for 690 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 = -825.248563484 -825.286321817 -825.286321817 Force two-norm initial, final = 6.6129 1.50268e-06 Force max component initial, final = 6.3702 1.15035e-06 Final line search alpha, max atom move = 1 1.15035e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76873 | 0.76873 | 0.76873 | 0.0 | 71.17 Neigh | 0.18085 | 0.18085 | 0.18085 | 0.0 | 16.74 Comm | 0.043208 | 0.043208 | 0.043208 | 0.0 | 4.00 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.06 Other | | 0.08654 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 Neighbor list builds = 196 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322049 -825.72559 -825.72559 -1983.2184 278.56039 -144.49637 -6083.7192 -825.72559 0 1322100 -825.77204 -825.77204 3.8711814 -8.2445382 269.06768 -249.2096 -825.77204 0 1322200 -825.77399 -825.77399 17.002554 -16.608831 34.500923 33.115569 -825.77399 0 1322300 -825.77403 -825.77403 -16.328094 -27.620131 -13.433155 -7.9309968 -825.77403 0 1322400 -825.77404 -825.77404 -1.9139235 -2.8492949 -0.11050313 -2.7819724 -825.77404 0 1322500 -825.77404 -825.77404 -0.097820029 -0.1102743 -0.10655235 -0.076633439 -825.77404 0 1322600 -825.77404 -825.77404 5.6893851e-05 0.0010820356 0.00053084229 -0.0014421964 -825.77404 0 1322700 -825.77404 -825.77404 1.7380198e-05 1.9829729e-05 1.1623624e-05 2.0687241e-05 -825.77404 0 1322800 -825.77404 -825.77404 1.8011804e-06 9.053951e-06 -5.3140876e-06 1.6636778e-06 -825.77404 0 1322826 -825.77404 -825.77404 -4.8971266e-07 3.1462896e-07 -1.1470407e-06 -6.3672629e-07 -825.77404 0 Loop time of 1.20207 on 1 procs for 777 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 = -825.725587906 -825.774037324 -825.774037324 Force two-norm initial, final = 7.42737 1.59338e-09 Force max component initial, final = 7.15825 1.34903e-09 Final line search alpha, max atom move = 1 1.34903e-09 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87107 | 0.87107 | 0.87107 | 0.0 | 72.46 Neigh | 0.18541 | 0.18541 | 0.18541 | 0.0 | 15.42 Comm | 0.047205 | 0.047205 | 0.047205 | 0.0 | 3.93 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.06 Other | | 0.09755 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322826 -826.25953 -826.25953 -2151.872 195.17462 -125.87028 -6524.9203 -826.25953 0 1322900 -826.31583 -826.31583 62.720563 134.51942 67.526155 -13.883883 -826.31583 0 1323000 -826.31653 -826.31653 -103.31992 -62.813606 -9.4790506 -237.66709 -826.31653 0 1323100 -826.31659 -826.31659 -1.3139516 -1.7151723 0.96794241 -3.194625 -826.31659 0 1323200 -826.31659 -826.31659 0.35292453 -0.026667408 0.39925679 0.68618422 -826.31659 0 1323300 -826.31659 -826.31659 0.11727582 0.23069805 0.13917317 -0.01804378 -826.31659 0 1323400 -826.31659 -826.31659 -0.058008048 -0.014043593 -0.049695397 -0.11028515 -826.31659 0 1323464 -826.31659 -826.31659 -0.010464755 -0.0051860938 -0.021170805 -0.0050373672 -826.31659 0 Loop time of 1.03359 on 1 procs for 638 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 = -826.259533005 -826.316594153 -826.316594153 Force two-norm initial, final = 7.96632 2.70462e-05 Force max component initial, final = 7.67348 2.48857e-05 Final line search alpha, max atom move = 1 2.48857e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71614 | 0.71614 | 0.71614 | 0.0 | 69.29 Neigh | 0.19484 | 0.19484 | 0.19484 | 0.0 | 18.85 Comm | 0.041488 | 0.041488 | 0.041488 | 0.0 | 4.01 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.05 Other | | 0.08046 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 212 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323464 -826.82942 -826.82942 -2228.1147 71.070987 -52.369565 -6703.0455 -826.82942 0 1323500 -826.88597 -826.88597 63.990631 197.68787 152.54636 -158.26234 -826.88597 0 1323600 -826.89089 -826.89089 -232.98968 -343.89162 -148.43655 -206.64086 -826.89089 0 1323700 -826.89099 -826.89099 5.8762838 39.227693 8.4991265 -30.097968 -826.89099 0 1323800 -826.891 -826.891 -0.8176799 -1.2035053 -0.27072582 -0.9788086 -826.891 0 1323900 -826.891 -826.891 -0.3019821 0.83406951 -2.7951694 1.0551536 -826.891 0 1324000 -826.891 -826.891 -0.040208862 -0.045338756 -0.046284913 -0.029002919 -826.891 0 1324100 -826.891 -826.891 -0.0028821368 0.0077244422 -0.0063648967 -0.010005956 -826.891 0 1324200 -826.891 -826.891 -9.4639245e-07 -1.6039494e-06 -5.7925792e-06 4.5573512e-06 -826.891 0 1324300 -826.891 -826.891 3.5170731e-08 -4.9468416e-09 -4.2586653e-07 5.3632556e-07 -826.891 0 1324371 -826.891 -826.891 -5.4337826e-09 -2.1532771e-08 -1.0510075e-08 1.5741498e-08 -826.891 0 Loop time of 1.3863 on 1 procs for 907 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 = -826.829419877 -826.890999214 -826.890999214 Force two-norm initial, final = 8.18438 4.08094e-11 Force max component initial, final = 7.87877 2.5293e-11 Final line search alpha, max atom move = 1 2.5293e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 74.33 Neigh | 0.1894 | 0.1894 | 0.1894 | 0.0 | 13.66 Comm | 0.052946 | 0.052946 | 0.052946 | 0.0 | 3.82 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.1125 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 206 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324371 -827.3987 -827.3987 -2202.0203 -147.79918 19.663093 -6477.9248 -827.3987 0 1324400 -827.4526 -827.4526 -114.02059 56.463042 -180.49844 -218.02637 -827.4526 0 1324500 -827.45666 -827.45666 -13.317397 -16.548507 -18.153981 -5.2497024 -827.45666 0 1324600 -827.45671 -827.45671 -3.3790821 -7.8109733 -1.2938723 -1.0324007 -827.45671 0 1324700 -827.45671 -827.45671 7.8830209 -1.3084867 14.342223 10.615327 -827.45671 0 1324800 -827.45671 -827.45671 -2.0691161 -0.60522051 -0.88975794 -4.7123699 -827.45671 0 1324900 -827.45671 -827.45671 0.16055997 0.034768249 0.22470341 0.22220826 -827.45671 0 1325000 -827.45671 -827.45671 0.0026497728 -0.0060021874 0.0045614193 0.0093900865 -827.45671 0 1325100 -827.45671 -827.45671 -0.00044910028 -0.00037406949 -0.0004203609 -0.00055287045 -827.45671 0 1325200 -827.45671 -827.45671 1.6627523e-08 -8.1279103e-08 -2.2995871e-08 1.5415754e-07 -827.45671 0 1325252 -827.45671 -827.45671 3.0011434e-08 4.6193533e-08 1.9722855e-08 2.4117913e-08 -827.45671 0 Loop time of 1.33618 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.398704385 -827.456714282 -827.456714282 Force two-norm initial, final = 7.91357 9.46315e-11 Force max component initial, final = 7.61007 5.42329e-11 Final line search alpha, max atom move = 1 5.42329e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 75.04 Neigh | 0.1695 | 0.1695 | 0.1695 | 0.0 | 12.69 Comm | 0.051054 | 0.051054 | 0.051054 | 0.0 | 3.82 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.06 Other | | 0.112 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325252 -827.90723 -827.90723 -1953.0016 -418.86451 194.78147 -5634.9218 -827.90723 0 1325300 -827.94878 -827.94878 -62.878216 -115.76802 -85.549902 12.683276 -827.94878 0 1325400 -827.95074 -827.95074 4.2614153 9.2481126 -7.2887717 10.824905 -827.95074 0 1325500 -827.95076 -827.95076 1.6683328 -0.013308711 4.8767782 0.14152876 -827.95076 0 1325600 -827.95076 -827.95076 -1.5786179 3.4427936 -1.748222 -6.4304253 -827.95076 0 1325700 -827.95076 -827.95076 -0.12554275 -0.39638427 -1.5932294 1.6129854 -827.95076 0 1325800 -827.95076 -827.95076 0.1698679 0.01339986 0.7081457 -0.21194185 -827.95076 0 1325900 -827.95076 -827.95076 -0.2604197 0.68627751 -0.65123995 -0.81629665 -827.95076 0 1326000 -827.95076 -827.95076 0.04488546 -0.24828506 0.35700229 0.025939141 -827.95076 0 1326100 -827.95076 -827.95076 0.00048768313 -0.0081769941 0.0065558714 0.0030841721 -827.95076 0 1326200 -827.95076 -827.95076 -0.00098197973 -0.0010361874 -0.00084749397 -0.0010622578 -827.95076 0 1326300 -827.95076 -827.95076 -8.6368072e-07 -4.8885525e-06 4.7920512e-07 1.8183052e-06 -827.95076 0 1326350 -827.95076 -827.95076 -8.2990536e-07 -6.7974683e-07 -1.1409185e-06 -6.6905077e-07 -827.95076 0 Loop time of 1.6122 on 1 procs for 1098 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 = -827.907231597 -827.950764726 -827.950764726 Force two-norm initial, final = 6.90409 1.77483e-09 Force max component initial, final = 6.6164 1.33907e-09 Final line search alpha, max atom move = 1 1.33907e-09 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2582 | 1.2582 | 1.2582 | 0.0 | 78.04 Neigh | 0.15732 | 0.15732 | 0.15732 | 0.0 | 9.76 Comm | 0.059183 | 0.059183 | 0.059183 | 0.0 | 3.67 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.06 Other | | 0.1364 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326350 -828.2763 -828.2763 -1371.2495 -670.94073 460.80747 -3903.6152 -828.2763 0 1326400 -828.29636 -828.29636 -104.25817 145.52158 -175.77317 -282.52291 -828.29636 0 1326500 -828.29743 -828.29743 -34.138207 -33.314534 -27.304322 -41.795765 -828.29743 0 1326600 -828.29745 -828.29745 -0.28544984 0.074894915 0.64107064 -1.5723151 -828.29745 0 1326700 -828.29745 -828.29745 2.5767348 6.1382323 -1.5058078 3.0977801 -828.29745 0 1326800 -828.29745 -828.29745 0.022744751 0.085988917 0.16909098 -0.18684565 -828.29745 0 1326900 -828.29745 -828.29745 -0.0013496283 -0.0023909301 0.00045305614 -0.0021110109 -828.29745 0 1326946 -828.29745 -828.29745 -0.0042104747 -0.018517293 0.0044553331 0.0014305357 -828.29745 0 Loop time of 0.918246 on 1 procs for 596 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 = -828.276303375 -828.297453875 -828.297453875 Force two-norm initial, final = 4.871 2.48994e-05 Force max component initial, final = 4.5816 2.17269e-05 Final line search alpha, max atom move = 1 2.17269e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66932 | 0.66932 | 0.66932 | 0.0 | 72.89 Neigh | 0.13877 | 0.13877 | 0.13877 | 0.0 | 15.11 Comm | 0.035641 | 0.035641 | 0.035641 | 0.0 | 3.88 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.06 Other | | 0.07388 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326946 -828.43427 -828.43427 -592.915 -928.05105 748.23723 -1598.9312 -828.43427 0 1327000 -828.43751 -828.43751 -42.12765 16.819606 -24.241637 -118.96092 -828.43751 0 1327100 -828.43774 -828.43774 -13.170266 -21.484721 1.6678493 -19.693925 -828.43774 0 1327200 -828.43774 -828.43774 -0.32783467 -1.7871206 0.19893854 0.60467809 -828.43774 0 1327300 -828.43775 -828.43775 -0.096453379 -0.13167954 -0.096944005 -0.060736595 -828.43775 0 1327400 -828.43775 -828.43775 -0.18081183 -0.37356411 -0.10382661 -0.065044772 -828.43775 0 1327500 -828.43775 -828.43775 -0.12813751 -0.10937781 -0.20680491 -0.068229814 -828.43775 0 1327581 -828.43775 -828.43775 0.20399604 0.026963758 0.49848216 0.086542186 -828.43775 0 Loop time of 0.955122 on 1 procs for 635 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 = -828.434268452 -828.43774513 -828.43774513 Force two-norm initial, final = 2.40522 0.000633923 Force max component initial, final = 1.8761 0.000584763 Final line search alpha, max atom move = 1 0.000584763 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7134 | 0.7134 | 0.7134 | 0.0 | 74.69 Neigh | 0.12571 | 0.12571 | 0.12571 | 0.0 | 13.16 Comm | 0.03647 | 0.03647 | 0.03647 | 0.0 | 3.82 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.05 Other | | 0.0789 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 136 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 : 1327581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327581 -828.36218 -828.36218 284.26651 -1091.371 1004.4189 939.75159 -828.36218 0 1327600 -828.36335 -828.36335 -68.512408 -50.972695 -147.4676 -7.0969287 -828.36335 0 1327700 -828.3635 -828.3635 2.4022837 7.4810341 8.7364988 -9.0106816 -828.3635 0 1327800 -828.3635 -828.3635 0.4487672 -1.6013588 2.2968446 0.65081581 -828.3635 0 1327900 -828.3635 -828.3635 0.13483782 0.10028579 0.54160427 -0.23737661 -828.3635 0 1328000 -828.3635 -828.3635 0.002884943 0.027639739 0.0044696847 -0.023454595 -828.3635 0 1328029 -828.3635 -828.3635 -0.054966676 0.059049992 -0.21818489 -0.0057651333 -828.3635 0 Loop time of 0.687327 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 = -828.362183599 -828.363499535 -828.363499535 Force two-norm initial, final = 2.08594 0.000269746 Force max component initial, final = 1.28041 0.000255956 Final line search alpha, max atom move = 1 0.000255956 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50479 | 0.50479 | 0.50479 | 0.0 | 73.44 Neigh | 0.087541 | 0.087541 | 0.087541 | 0.0 | 12.74 Comm | 0.038106 | 0.038106 | 0.038106 | 0.0 | 5.54 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.06 Other | | 0.05641 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1328029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328029 -828.10881 -828.10881 1025.4624 -1156.0632 1177.6304 3054.82 -828.10881 0 1328100 -828.12012 -828.12012 -173.10285 -167.71915 -303.56679 -48.022619 -828.12012 0 1328200 -828.12044 -828.12044 -2.2181678 -0.25100567 -2.011731 -4.3917668 -828.12044 0 1328300 -828.12044 -828.12044 -0.70501066 -0.77785569 -1.2827292 -0.054447139 -828.12044 0 1328400 -828.12044 -828.12044 0.085663064 0.087605185 0.031782801 0.13760121 -828.12044 0 1328500 -828.12044 -828.12044 0.028955554 -0.096666028 0.30216519 -0.1186325 -828.12044 0 1328591 -828.12044 -828.12044 -0.0188269 -0.013894515 -0.014549458 -0.028036726 -828.12044 0 Loop time of 0.850761 on 1 procs for 562 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 = -828.108811775 -828.120444906 -828.120444906 Force two-norm initial, final = 4.21163 5.15542e-05 Force max component initial, final = 3.58415 3.28928e-05 Final line search alpha, max atom move = 1 3.28928e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63104 | 0.63104 | 0.63104 | 0.0 | 74.17 Neigh | 0.11542 | 0.11542 | 0.11542 | 0.0 | 13.57 Comm | 0.033035 | 0.033035 | 0.033035 | 0.0 | 3.88 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.06 Other | | 0.07067 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328591 -827.75742 -827.75742 1555.6012 -1046.7044 1220.9812 4492.5267 -827.75742 0 1328600 -827.77433 -827.77433 -284.68398 1952.4798 220.79168 -3027.3234 -827.77433 0 1328700 -827.78041 -827.78041 -48.914789 -42.460286 -31.014292 -73.269789 -827.78041 0 1328800 -827.78048 -827.78048 -1.8934497 -5.3051078 -3.78464 3.4093989 -827.78048 0 1328900 -827.78048 -827.78048 -3.7868633 -4.2971351 -4.5692339 -2.4942209 -827.78048 0 1329000 -827.78048 -827.78048 0.055877391 0.15221739 0.13589325 -0.12047846 -827.78048 0 1329100 -827.78048 -827.78048 -0.43112785 -0.75908044 0.10147826 -0.63578135 -827.78048 0 1329200 -827.78048 -827.78048 -0.22420699 -0.0090615318 -0.33112422 -0.33243523 -827.78048 0 1329300 -827.78048 -827.78048 -0.048048849 -0.039242713 -0.19419624 0.089292404 -827.78048 0 1329397 -827.78048 -827.78048 -0.0022296791 -0.0083513377 -0.0061537076 0.0078160081 -827.78048 0 Loop time of 1.22043 on 1 procs for 806 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 = -827.757423778 -827.780483941 -827.780483941 Force two-norm initial, final = 5.80352 1.67351e-05 Force max component initial, final = 5.27197 9.80485e-06 Final line search alpha, max atom move = 1 9.80485e-06 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90049 | 0.90049 | 0.90049 | 0.0 | 73.78 Neigh | 0.17034 | 0.17034 | 0.17034 | 0.0 | 13.96 Comm | 0.047612 | 0.047612 | 0.047612 | 0.0 | 3.90 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.06 Other | | 0.1011 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59614 ave 59614 max 59614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59614 Ave neighs/atom = 513.914 Neighbor list builds = 186 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1329397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329397 -827.38114 -827.38114 1681.5677 -1002.4853 1139.0506 4908.1379 -827.38114 0 1329400 -827.38458 -827.38458 1739.5131 914.7339 187.1196 4116.6859 -827.38458 0 1329500 -827.40844 -827.40844 14.316325 21.297761 7.1485959 14.502618 -827.40844 0 1329600 -827.40862 -827.40862 18.657696 29.302702 -5.4484901 32.118877 -827.40862 0 1329700 -827.40864 -827.40864 -0.5614096 -0.29571909 0.0046575869 -1.3931673 -827.40864 0 1329800 -827.40864 -827.40864 -0.54778485 0.75328262 -1.2120762 -1.1845609 -827.40864 0 1329900 -827.40864 -827.40864 -0.050538248 0.0022460348 -0.12357845 -0.030282333 -827.40864 0 1330000 -827.40864 -827.40864 -0.049983924 -0.096968256 0.0095405365 -0.062524052 -827.40864 0 1330100 -827.40864 -827.40864 -0.068294233 -0.39563983 0.012230098 0.17852703 -827.40864 0 1330200 -827.40864 -827.40864 -0.027653133 -0.064267476 -0.004941023 -0.013750899 -827.40864 0 1330300 -827.40864 -827.40864 -0.0015297981 -0.0009614392 -0.0022934298 -0.0013345252 -827.40864 0 1330400 -827.40864 -827.40864 -0.00032176692 -0.00018376179 -0.0003737297 -0.00040780929 -827.40864 0 1330500 -827.40864 -827.40864 -7.6602529e-07 1.0092163e-06 -9.5913799e-07 -2.3481542e-06 -827.40864 0 1330569 -827.40864 -827.40864 2.0671173e-07 3.570153e-07 -6.159531e-07 8.7907301e-07 -827.40864 0 Loop time of 1.698 on 1 procs for 1172 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 = -827.38113939 -827.408636531 -827.408636531 Force two-norm initial, final = 6.25988 1.39073e-09 Force max component initial, final = 5.76135 1.03183e-09 Final line search alpha, max atom move = 1 1.03183e-09 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3107 | 1.3107 | 1.3107 | 0.0 | 77.19 Neigh | 0.17742 | 0.17742 | 0.17742 | 0.0 | 10.45 Comm | 0.063975 | 0.063975 | 0.063975 | 0.0 | 3.77 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.06 Other | | 0.1447 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 193 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330569 -827.02566 -827.02566 1637.5889 -861.38933 998.84528 4775.3107 -827.02566 0 1330600 -827.04945 -827.04945 6.3580961 249.85352 -286.28615 55.506921 -827.04945 0 1330700 -827.05136 -827.05136 47.715892 82.162002 1.087108 59.898567 -827.05136 0 1330800 -827.05144 -827.05144 -0.29038239 -3.5302984 -1.3750902 4.0342414 -827.05144 0 1330900 -827.05144 -827.05144 0.30168111 -4.9934973 2.1129352 3.7856054 -827.05144 0 1331000 -827.05145 -827.05145 -0.62218492 -2.2135225 -1.1969537 1.5439215 -827.05145 0 1331100 -827.05145 -827.05145 -0.10282354 -0.40108479 -0.045382006 0.13799618 -827.05145 0 1331200 -827.05145 -827.05145 -0.081486779 -0.051639487 -0.15854002 -0.034280836 -827.05145 0 1331300 -827.05145 -827.05145 0.0038262038 0.015856996 -0.011836572 0.0074581872 -827.05145 0 1331400 -827.05145 -827.05145 2.925966e-05 -0.0014225026 0.001043554 0.00046672751 -827.05145 0 1331500 -827.05145 -827.05145 2.0255264e-08 8.185202e-08 -2.4656358e-07 2.2547735e-07 -827.05145 0 1331600 -827.05145 -827.05145 -1.5860145e-08 -2.2173737e-08 -1.9493162e-08 -5.9135359e-09 -827.05145 0 1331616 -827.05145 -827.05145 9.498404e-09 1.5805481e-08 8.0727627e-09 4.6169685e-09 -827.05145 0 Loop time of 1.54874 on 1 procs for 1047 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 = -827.025660095 -827.051445464 -827.051445464 Force two-norm initial, final = 6.03837 3.52803e-11 Force max component initial, final = 5.60723 1.8567e-11 Final line search alpha, max atom move = 1 1.8567e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1935 | 1.1935 | 1.1935 | 0.0 | 77.06 Neigh | 0.16113 | 0.16113 | 0.16113 | 0.0 | 10.40 Comm | 0.058452 | 0.058452 | 0.058452 | 0.0 | 3.77 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.06 Other | | 0.1345 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 176 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331616 -826.71614 -826.71614 1432.3164 -715.47465 828.32548 4184.0984 -826.71614 0 1331700 -826.73573 -826.73573 -59.429255 -25.955738 -105.92603 -46.405996 -826.73573 0 1331800 -826.7362 -826.7362 -3.9017382 3.8449664 -23.911924 8.3617428 -826.7362 0 1331900 -826.73621 -826.73621 -4.0265013 -6.6440041 -1.9445168 -3.490983 -826.73621 0 1332000 -826.73621 -826.73621 -0.00016953664 0.034632208 0.11466255 -0.14980337 -826.73621 0 1332100 -826.73621 -826.73621 -0.039284939 -0.099652016 -0.10305299 0.084850192 -826.73621 0 1332200 -826.73621 -826.73621 0.00011503047 -0.00029317083 0.00030912586 0.00032913639 -826.73621 0 1332212 -826.73621 -826.73621 0.00044656499 0.0017036646 0.0032813584 -0.003645328 -826.73621 0 Loop time of 0.911598 on 1 procs for 596 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 = -826.716137947 -826.73621066 -826.73621066 Force two-norm initial, final = 5.27582 6.10899e-06 Force max component initial, final = 4.9146 4.28163e-06 Final line search alpha, max atom move = 1 4.28163e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66572 | 0.66572 | 0.66572 | 0.0 | 73.03 Neigh | 0.13598 | 0.13598 | 0.13598 | 0.0 | 14.92 Comm | 0.035329 | 0.035329 | 0.035329 | 0.0 | 3.88 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.06 Other | | 0.07394 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 147 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332212 -826.46476 -826.46476 1156.881 -563.96369 629.8675 3404.7393 -826.46476 0 1332300 -826.47802 -826.47802 -41.364161 -88.725352 14.637406 -50.004536 -826.47802 0 1332400 -826.47819 -826.47819 -39.285765 -33.181166 -30.082072 -54.594057 -826.47819 0 1332500 -826.47819 -826.47819 2.0306533 3.1164894 0.83764776 2.1378228 -826.47819 0 1332600 -826.47819 -826.47819 -0.8823066 -1.7802756 2.5022273 -3.3688715 -826.47819 0 1332700 -826.47819 -826.47819 -0.021490005 -0.024433889 0.047825872 -0.087861996 -826.47819 0 1332800 -826.47819 -826.47819 0.052560899 0.04106901 -0.11057601 0.22718969 -826.47819 0 1332900 -826.47819 -826.47819 -0.0038297368 -0.011135806 0.00029023324 -0.00064363728 -826.47819 0 1333000 -826.47819 -826.47819 -0.00013479953 -0.00011380361 2.1895584e-05 -0.00031249056 -826.47819 0 1333100 -826.47819 -826.47819 1.7440655e-08 -2.2756247e-07 2.0080811e-07 7.9076328e-08 -826.47819 0 1333167 -826.47819 -826.47819 2.9432544e-10 2.3260892e-09 -5.751504e-09 4.3083911e-09 -826.47819 0 Loop time of 1.36171 on 1 procs for 955 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 = -826.464759047 -826.478194789 -826.478194789 Force two-norm initial, final = 4.28157 3.01238e-11 Force max component initial, final = 4.00034 7.6238e-12 Final line search alpha, max atom move = 1 7.6238e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 78.55 Neigh | 0.12215 | 0.12215 | 0.12215 | 0.0 | 8.97 Comm | 0.050496 | 0.050496 | 0.050496 | 0.0 | 3.71 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.06 Other | | 0.1184 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 133 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 : 1333167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333167 -826.27742 -826.27742 890.58112 -407.37115 480.52274 2598.5918 -826.27742 0 1333200 -826.28452 -826.28452 18.81919 -16.537672 -0.91350818 73.908752 -826.28452 0 1333300 -826.28506 -826.28506 123.99385 192.08974 53.509013 126.3828 -826.28506 0 1333400 -826.2851 -826.2851 -2.1328625 -2.7958807 -3.0627738 -0.53993302 -826.2851 0 1333500 -826.2851 -826.2851 1.5992075 0.38638506 2.0125353 2.3987023 -826.2851 0 1333600 -826.2851 -826.2851 0.001821852 0.0038991267 -0.0043593108 0.00592574 -826.2851 0 1333700 -826.2851 -826.2851 0.00011239299 0.00062611777 1.8820805e-05 -0.0003077596 -826.2851 0 1333800 -826.2851 -826.2851 1.5007471e-05 -2.8710831e-05 3.8558223e-05 3.5175021e-05 -826.2851 0 1333900 -826.2851 -826.2851 -2.139685e-06 -2.2377336e-06 -1.8640856e-06 -2.3172359e-06 -826.2851 0 1334000 -826.2851 -826.2851 -9.6959709e-08 -3.1532126e-07 1.0264449e-07 -7.8202359e-08 -826.2851 0 1334011 -826.2851 -826.2851 1.5710259e-08 -9.8437839e-09 8.5531429e-09 4.8421417e-08 -826.2851 0 Loop time of 1.20403 on 1 procs for 844 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.277421088 -826.285103032 -826.285103032 Force two-norm initial, final = 3.25899 1.30084e-10 Force max component initial, final = 3.0539 5.69048e-11 Final line search alpha, max atom move = 1 5.69048e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94325 | 0.94325 | 0.94325 | 0.0 | 78.34 Neigh | 0.11103 | 0.11103 | 0.11103 | 0.0 | 9.22 Comm | 0.044885 | 0.044885 | 0.044885 | 0.0 | 3.73 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.06 Other | | 0.104 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59592 ave 59592 max 59592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59592 Ave neighs/atom = 513.724 Neighbor list builds = 121 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 : 1334011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334011 -826.15693 -826.15693 564.03281 -292.23538 306.08176 1678.2521 -826.15693 0 1334100 -826.16014 -826.16014 -29.085813 -35.641174 51.359574 -102.97584 -826.16014 0 1334200 -826.16017 -826.16017 10.690233 31.679016 4.024261 -3.632579 -826.16017 0 1334300 -826.16017 -826.16017 3.4324583 1.3703313 3.5534658 5.3735777 -826.16017 0 1334400 -826.16017 -826.16017 -0.016579953 -0.069068689 -0.042834269 0.062163099 -826.16017 0 1334500 -826.16017 -826.16017 -0.0029234007 -0.004314031 0.00031933594 -0.004775507 -826.16017 0 1334600 -826.16017 -826.16017 -0.0017381165 -0.0017340898 -0.0013367403 -0.0021435194 -826.16017 0 1334700 -826.16017 -826.16017 -9.0371957e-05 -7.7355803e-05 -0.00010244878 -9.1311284e-05 -826.16017 0 1334780 -826.16017 -826.16017 -1.6100654e-07 4.6526665e-07 -7.3186556e-07 -2.1642072e-07 -826.16017 0 Loop time of 1.15104 on 1 procs for 769 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 = -826.156934663 -826.160167797 -826.160167797 Force two-norm initial, final = 2.10858 1.22769e-09 Force max component initial, final = 1.97267 8.60352e-10 Final line search alpha, max atom move = 1 8.60352e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85752 | 0.85752 | 0.85752 | 0.0 | 74.50 Neigh | 0.1522 | 0.1522 | 0.1522 | 0.0 | 13.22 Comm | 0.044588 | 0.044588 | 0.044588 | 0.0 | 3.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.06 Other | | 0.09595 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 166 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334780 -826.10405 -826.10405 258.29717 -109.14977 131.50121 752.54009 -826.10405 0 1334800 -826.10462 -826.10462 123.89744 201.73947 33.584794 136.36804 -826.10462 0 1334900 -826.1047 -826.1047 -3.8095791 -8.5007967 0.9125341 -3.8404746 -826.1047 0 1335000 -826.10471 -826.10471 -0.151494 -0.49729803 0.17623743 -0.13342139 -826.10471 0 1335100 -826.10471 -826.10471 -0.151592 -0.064182911 -0.31402026 -0.07657283 -826.10471 0 1335200 -826.10471 -826.10471 0.0099119039 0.00074605736 0.0041702858 0.024819368 -826.10471 0 1335300 -826.10471 -826.10471 -0.0010050267 0.0028063673 -0.01203321 0.0062117629 -826.10471 0 1335308 -826.10471 -826.10471 0.0021037724 0.0015401335 -0.00011662665 0.0048878103 -826.10471 0 Loop time of 0.746847 on 1 procs for 528 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 = -826.104052261 -826.104707525 -826.104707525 Force two-norm initial, final = 0.940112 6.22788e-06 Force max component initial, final = 0.884668 5.74598e-06 Final line search alpha, max atom move = 1 5.74598e-06 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59115 | 0.59115 | 0.59115 | 0.0 | 79.15 Neigh | 0.061591 | 0.061591 | 0.061591 | 0.0 | 8.25 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 3.71 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.06578 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 67 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 : 1335308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335308 -826.11847 -826.11847 -76.171419 7.4371842 -36.779344 -199.1721 -826.11847 0 1335400 -826.11851 -826.11851 4.0393292 -2.2576068 2.5318392 11.843755 -826.11851 0 1335500 -826.11851 -826.11851 2.4558344 2.8716524 4.2448018 0.2510491 -826.11851 0 1335600 -826.11851 -826.11851 -0.25303395 -1.0915077 0.67157698 -0.33917117 -826.11851 0 1335700 -826.11851 -826.11851 -0.027743854 -0.1766126 -0.1061111 0.19949214 -826.11851 0 1335800 -826.11851 -826.11851 0.0049366327 0.010133246 0.0055671153 -0.00089046293 -826.11851 0 1335900 -826.11851 -826.11851 2.1374004e-06 0.0021796434 0.00018595752 -0.0023591887 -826.11851 0 1335936 -826.11851 -826.11851 0.00079618954 0.0016920709 0.0008633497 -0.00016685195 -826.11851 0 Loop time of 0.847775 on 1 procs for 628 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 = -826.118467312 -826.118506352 -826.118506352 Force two-norm initial, final = 0.24507 2.26609e-06 Force max component initial, final = 0.234155 1.98924e-06 Final line search alpha, max atom move = 1 1.98924e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69236 | 0.69236 | 0.69236 | 0.0 | 81.67 Neigh | 0.045383 | 0.045383 | 0.045383 | 0.0 | 5.35 Comm | 0.031177 | 0.031177 | 0.031177 | 0.0 | 3.68 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.07 Other | | 0.07818 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 50 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 : 1335936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335936 -826.20052 -826.20052 -357.16805 183.8107 -185.32288 -1069.992 -826.20052 0 1336000 -826.20185 -826.20185 16.459603 66.75933 10.670951 -28.051471 -826.20185 0 1336100 -826.20189 -826.20189 -6.2458496 5.8067159 -7.5796228 -16.964642 -826.20189 0 1336200 -826.20189 -826.20189 0.11597355 0.22306433 -0.031237351 0.15609367 -826.20189 0 1336300 -826.20189 -826.20189 0.020743505 -0.46258917 0.14060987 0.38420982 -826.20189 0 1336400 -826.20189 -826.20189 -0.0044657842 -0.024586748 0.1609522 -0.14976281 -826.20189 0 1336435 -826.20189 -826.20189 -0.049202904 -0.25831884 0.0028441366 0.10786599 -826.20189 0 Loop time of 0.73799 on 1 procs for 499 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 = -826.200520559 -826.201890213 -826.201890213 Force two-norm initial, final = 1.34129 0.000355425 Force max component initial, final = 1.25791 0.000303657 Final line search alpha, max atom move = 1 0.000303657 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55156 | 0.55156 | 0.55156 | 0.0 | 74.74 Neigh | 0.095579 | 0.095579 | 0.095579 | 0.0 | 12.95 Comm | 0.028508 | 0.028508 | 0.028508 | 0.0 | 3.86 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.06 Other | | 0.06184 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336435 -826.34971 -826.34971 -608.54139 354.2559 -314.30764 -1865.5724 -826.34971 0 1336500 -826.35401 -826.35401 -41.166168 29.893591 -126.37824 -27.013861 -826.35401 0 1336600 -826.35419 -826.35419 -14.922797 -16.749092 -6.1862203 -21.833079 -826.35419 0 1336700 -826.35419 -826.35419 -1.1336377 -3.1960243 4.4111053 -4.6159939 -826.35419 0 1336800 -826.35419 -826.35419 1.7227633 3.3562128 0.88193037 0.93014688 -826.35419 0 1336900 -826.35419 -826.35419 -0.050453501 -0.0092146605 -0.063738638 -0.078407204 -826.35419 0 1337000 -826.35419 -826.35419 -0.019540092 -0.02997108 -0.015917089 -0.012732107 -826.35419 0 1337100 -826.35419 -826.35419 -0.0021898339 -0.00093527503 -0.002196554 -0.0034376728 -826.35419 0 1337200 -826.35419 -826.35419 1.008453e-08 -9.4626232e-07 1.0403877e-06 -6.3871804e-08 -826.35419 0 1337203 -826.35419 -826.35419 1.0377039e-07 3.1492682e-07 2.8423267e-07 -2.8784832e-07 -826.35419 0 Loop time of 1.12288 on 1 procs for 768 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.349714279 -826.354192618 -826.354192618 Force two-norm initial, final = 2.34889 1.61892e-09 Force max component initial, final = 2.19303 3.70142e-10 Final line search alpha, max atom move = 1 3.70142e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84756 | 0.84756 | 0.84756 | 0.0 | 75.48 Neigh | 0.1364 | 0.1364 | 0.1364 | 0.0 | 12.15 Comm | 0.043243 | 0.043243 | 0.043243 | 0.0 | 3.85 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.06 Other | | 0.0948 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337203 -826.56474 -826.56474 -881.57058 449.61223 -450.07853 -2644.2454 -826.56474 0 1337300 -826.57366 -826.57366 31.182619 31.978196 42.18772 19.381942 -826.57366 0 1337400 -826.57384 -826.57384 -3.9261433 -1.7447606 -9.4351392 -0.59853015 -826.57384 0 1337500 -826.57384 -826.57384 3.7627108 1.5507843 13.140209 -3.4028607 -826.57384 0 1337600 -826.57384 -826.57384 0.17551079 0.36309543 0.50552179 -0.34208485 -826.57384 0 1337700 -826.57384 -826.57384 0.11913027 0.25128902 0.0040336063 0.10206819 -826.57384 0 1337800 -826.57384 -826.57384 0.010309478 0.022704745 0.010860844 -0.0026371569 -826.57384 0 1337900 -826.57384 -826.57384 0.01274636 0.0048817645 0.022278648 0.011078668 -826.57384 0 1338000 -826.57384 -826.57384 -2.6346496e-06 2.3792798e-06 -2.1658455e-05 1.1375226e-05 -826.57384 0 1338021 -826.57384 -826.57384 7.9607334e-06 -2.4237839e-05 6.2515864e-05 -1.4395825e-05 -826.57384 0 Loop time of 1.18912 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 = -826.564744965 -826.57383848 -826.57383848 Force two-norm initial, final = 3.31968 8.09586e-08 Force max component initial, final = 3.10794 7.34653e-08 Final line search alpha, max atom move = 1 7.34653e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9027 | 0.9027 | 0.9027 | 0.0 | 75.91 Neigh | 0.13866 | 0.13866 | 0.13866 | 0.0 | 11.66 Comm | 0.045552 | 0.045552 | 0.045552 | 0.0 | 3.83 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.06 Other | | 0.1014 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338021 -826.8408 -826.8408 -1168.9547 561.07218 -640.93482 -3427.0014 -826.8408 0 1338100 -826.85537 -826.85537 -29.558697 -4.0603527 -153.19136 68.575624 -826.85537 0 1338200 -826.85578 -826.85578 2.6527937 4.4753169 0.4945092 2.9885552 -826.85578 0 1338300 -826.85578 -826.85578 -2.0702456 -2.6638613 -2.3822025 -1.1646731 -826.85578 0 1338400 -826.85578 -826.85578 0.17414905 0.22552768 0.13679799 0.1601215 -826.85578 0 1338500 -826.85578 -826.85578 0.34238772 0.32290349 0.25483546 0.4494242 -826.85578 0 1338600 -826.85578 -826.85578 0.12374919 0.018143761 0.082077424 0.27102639 -826.85578 0 1338700 -826.85578 -826.85578 0.25010037 0.22846877 0.21784595 0.30398639 -826.85578 0 1338800 -826.85578 -826.85578 -0.061896553 -0.09580931 -0.066778561 -0.023101788 -826.85578 0 1338890 -826.85578 -826.85578 -0.014976605 -0.018010341 -0.013475134 -0.013444339 -826.85578 0 Loop time of 1.24442 on 1 procs for 869 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 = -826.840795139 -826.855779978 -826.855779978 Force two-norm initial, final = 4.3025 3.10537e-05 Force max component initial, final = 4.02715 2.11575e-05 Final line search alpha, max atom move = 1 2.11575e-05 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95842 | 0.95842 | 0.95842 | 0.0 | 77.02 Neigh | 0.1307 | 0.1307 | 0.1307 | 0.0 | 10.50 Comm | 0.047234 | 0.047234 | 0.047234 | 0.0 | 3.80 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.06 Other | | 0.1072 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338890 -827.16951 -827.16951 -1368.1721 667.50777 -788.0253 -3983.9988 -827.16951 0 1338900 -827.18615 -827.18615 -548.47721 -127.25527 -992.29432 -525.88203 -827.18615 0 1339000 -827.19005 -827.19005 10.868925 41.73011 50.41418 -59.537514 -827.19005 0 1339100 -827.1902 -827.1902 -0.70858646 -3.2265989 1.3725202 -0.27168065 -827.1902 0 1339200 -827.19021 -827.19021 -0.467294 -1.9388088 -0.072296488 0.6092233 -827.19021 0 1339300 -827.19021 -827.19021 0.19548171 0.22103058 0.28144238 0.083972161 -827.19021 0 1339400 -827.19021 -827.19021 -0.0046679567 -0.010005697 0.00010285593 -0.004101029 -827.19021 0 1339500 -827.19021 -827.19021 1.7777772e-05 -1.7170111e-06 2.5606739e-05 2.9443587e-05 -827.19021 0 1339588 -827.19021 -827.19021 -1.1107647e-07 -1.5241538e-06 1.4319733e-07 1.0477271e-06 -827.19021 0 Loop time of 1.04736 on 1 procs for 698 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 = -827.169507517 -827.19020649 -827.19020649 Force two-norm initial, final = 5.01503 2.25283e-09 Force max component initial, final = 4.68046 1.7899e-09 Final line search alpha, max atom move = 1 1.7899e-09 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77382 | 0.77382 | 0.77382 | 0.0 | 73.88 Neigh | 0.14505 | 0.14505 | 0.14505 | 0.0 | 13.85 Comm | 0.040936 | 0.040936 | 0.040936 | 0.0 | 3.91 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.05 Other | | 0.08684 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339588 -827.53356 -827.53356 -1532.1221 765.93541 -956.68898 -4405.6128 -827.53356 0 1339600 -827.55366 -827.55366 285.23401 494.95432 74.735859 286.01185 -827.55366 0 1339700 -827.55838 -827.55838 -10.085526 -1.0865499 43.963347 -73.133375 -827.55838 0 1339800 -827.55853 -827.55853 -2.1306193 -6.5557033 3.2464219 -3.0825764 -827.55853 0 1339900 -827.55854 -827.55854 -1.857989 -1.274149 -2.3904139 -1.909404 -827.55854 0 1340000 -827.55854 -827.55854 -0.90261152 -2.2469731 0.74675789 -1.2076194 -827.55854 0 1340100 -827.55854 -827.55854 -0.082436712 -0.007336848 -0.041314479 -0.19865881 -827.55854 0 1340200 -827.55854 -827.55854 -0.0035517906 -0.0027484745 0.0022069139 -0.010113811 -827.55854 0 1340300 -827.55854 -827.55854 0.00029076455 -0.0014695142 -0.0011763388 0.0035181467 -827.55854 0 1340400 -827.55854 -827.55854 -2.647979e-06 3.2574192e-06 4.8180372e-06 -1.6019393e-05 -827.55854 0 1340500 -827.55854 -827.55854 -1.407259e-07 8.374187e-08 -2.3400786e-07 -2.719117e-07 -827.55854 0 1340570 -827.55854 -827.55854 -1.5037406e-08 -9.9749159e-09 -8.0878027e-10 -3.4328521e-08 -827.55854 0 Loop time of 1.43301 on 1 procs for 982 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 = -827.533555471 -827.558538681 -827.558538681 Force two-norm initial, final = 5.56355 5.78098e-11 Force max component initial, final = 5.17421 4.03194e-11 Final line search alpha, max atom move = 1 4.03194e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.084 | 1.084 | 1.084 | 0.0 | 75.65 Neigh | 0.17153 | 0.17153 | 0.17153 | 0.0 | 11.97 Comm | 0.054993 | 0.054993 | 0.054993 | 0.0 | 3.84 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.06 Other | | 0.1214 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 188 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340570 -827.90162 -827.90162 -1450.4133 909.4118 -1019.6921 -4240.9595 -827.90162 0 1340600 -827.92365 -827.92365 47.158704 -950.16546 939.48577 152.15581 -827.92365 0 1340700 -827.92574 -827.92574 -0.80524912 -1.6618209 -4.6755903 3.9216638 -827.92574 0 1340800 -827.92594 -827.92594 0.76094252 -2.2766799 2.8464205 1.7130869 -827.92594 0 1340900 -827.92594 -827.92594 -0.79166275 -0.73758154 -1.2313906 -0.40601605 -827.92594 0 1341000 -827.92594 -827.92594 -0.42719807 -0.61988778 -0.36512091 -0.29658552 -827.92594 0 1341100 -827.92594 -827.92594 -0.062064281 0.14499263 -0.13571361 -0.19547186 -827.92594 0 1341200 -827.92594 -827.92594 -0.33721313 -0.76188486 -0.5698926 0.32013807 -827.92594 0 1341300 -827.92594 -827.92594 -0.79927545 -1.1250788 -0.30307654 -0.96967106 -827.92594 0 1341400 -827.92594 -827.92594 0.00046366393 -0.00072868434 -0.0094165516 0.011536228 -827.92594 0 1341500 -827.92594 -827.92594 -0.00041544746 -0.00034819992 5.9126744e-05 -0.0009572692 -827.92594 0 1341600 -827.92594 -827.92594 4.9257816e-05 3.9476675e-05 9.8404044e-05 9.8927287e-06 -827.92594 0 1341700 -827.92594 -827.92594 2.3372735e-07 2.2489746e-07 2.0930846e-07 2.6697614e-07 -827.92594 0 1341741 -827.92594 -827.92594 -2.0589113e-07 -1.6134844e-07 -2.7855021e-07 -1.7777474e-07 -827.92594 0 Loop time of 1.6723 on 1 procs for 1171 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 = -827.901620137 -827.925940436 -827.925940436 Force two-norm initial, final = 5.42636 4.66883e-10 Force max component initial, final = 4.97917 3.26967e-10 Final line search alpha, max atom move = 1 3.26967e-10 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2909 | 1.2909 | 1.2909 | 0.0 | 77.19 Neigh | 0.16987 | 0.16987 | 0.16987 | 0.0 | 10.16 Comm | 0.063918 | 0.063918 | 0.063918 | 0.0 | 3.82 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.06 Other | | 0.1464 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 186 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 : 1341741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341741 -828.22061 -828.22061 -1262.4733 960.92376 -1085.2061 -3663.1375 -828.22061 0 1341800 -828.23767 -828.23767 -51.911948 -115.05489 12.751045 -53.431996 -828.23767 0 1341900 -828.23852 -828.23852 -13.053097 -14.748722 -21.065517 -3.3450524 -828.23852 0 1342000 -828.23854 -828.23854 1.4973417 4.1655289 -1.4806166 1.8071128 -828.23854 0 1342100 -828.23854 -828.23854 1.5158725 2.1289751 0.7778298 1.6408126 -828.23854 0 1342200 -828.23854 -828.23854 0.041607249 0.45544098 -0.56976225 0.23914301 -828.23854 0 1342300 -828.23854 -828.23854 0.00024526543 -0.00049178531 0.00056532557 0.00066225604 -828.23854 0 1342400 -828.23854 -828.23854 -1.1953003e-06 -1.8866086e-05 2.9871559e-06 1.2293029e-05 -828.23854 0 1342485 -828.23854 -828.23854 -1.580331e-08 -3.1832243e-08 2.907583e-08 -4.4653515e-08 -828.23854 0 Loop time of 1.10763 on 1 procs for 744 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 = -828.220614479 -828.238536509 -828.238536509 Force two-norm initial, final = 4.78705 8.96848e-11 Force max component initial, final = 4.29944 5.24135e-11 Final line search alpha, max atom move = 1 5.24135e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81936 | 0.81936 | 0.81936 | 0.0 | 73.97 Neigh | 0.15099 | 0.15099 | 0.15099 | 0.0 | 13.63 Comm | 0.043464 | 0.043464 | 0.043464 | 0.0 | 3.92 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00067353 | 0.00067353 | 0.00067353 | 0.0 | 0.06 Other | | 0.093 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 167 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342485 -828.41911 -828.41911 -741.4742 1034.4815 -1050.2224 -2208.6817 -828.41911 0 1342500 -828.42476 -828.42476 -405.45285 -460.82247 -779.62671 24.090625 -828.42476 0 1342600 -828.42584 -828.42584 -13.607764 21.522587 -49.037493 -13.308386 -828.42584 0 1342700 -828.42585 -828.42585 -0.036761918 -3.7211178 0.036343182 3.5744889 -828.42585 0 1342800 -828.42585 -828.42585 2.0991654 5.6902263 1.4252472 -0.81797737 -828.42585 0 1342900 -828.42585 -828.42585 -0.0086850688 0.58804992 -0.50388835 -0.11021678 -828.42585 0 1343000 -828.42585 -828.42585 0.018892312 -0.019489391 0.086940624 -0.010774298 -828.42585 0 1343100 -828.42585 -828.42585 0.031438919 -0.060448484 0.10588502 0.048880226 -828.42585 0 1343200 -828.42585 -828.42585 0.042444305 -0.30455187 0.27548905 0.15639573 -828.42585 0 1343300 -828.42585 -828.42585 -0.0048996641 -0.023410928 -0.036511165 0.045223101 -828.42585 0 1343400 -828.42585 -828.42585 -0.00024495183 -0.001016537 -0.0027563154 0.0030379969 -828.42585 0 1343500 -828.42585 -828.42585 -3.5478086e-05 -0.00022210837 0.00011876645 -3.0923355e-06 -828.42585 0 1343600 -828.42585 -828.42585 -3.130477e-05 -2.4819324e-05 -2.3319088e-05 -4.5775899e-05 -828.42585 0 1343618 -828.42585 -828.42585 1.74619e-07 5.1383703e-08 2.7431434e-07 1.9815897e-07 -828.42585 0 Loop time of 1.6225 on 1 procs for 1133 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 = -828.419114227 -828.425852365 -828.425852365 Force two-norm initial, final = 3.2083 4.10338e-10 Force max component initial, final = 2.59167 3.21877e-10 Final line search alpha, max atom move = 1 3.21877e-10 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2972 | 1.2972 | 1.2972 | 0.0 | 79.95 Neigh | 0.125 | 0.125 | 0.125 | 0.0 | 7.70 Comm | 0.05869 | 0.05869 | 0.05869 | 0.0 | 3.62 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.06 Other | | 0.1404 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 1343618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343618 -828.42119 -828.42119 37.057217 1019.5077 -910.8117 2.4756327 -828.42119 0 1343700 -828.42134 -828.42134 0.0092881786 0.0020676145 0.00073297778 0.025063944 -828.42134 0 1343800 -828.42134 -828.42134 1.0807494e-05 5.9209861e-05 -7.7955367e-05 5.1167987e-05 -828.42134 0 1343900 -828.42134 -828.42134 1.2124675e-07 -1.2823249e-06 2.1873495e-06 -5.4128439e-07 -828.42134 0 1344000 -828.42134 -828.42134 -8.9250743e-08 4.4727339e-07 -1.1581691e-06 4.4314352e-07 -828.42134 0 1344080 -828.42134 -828.42134 -1.2638288e-08 -2.0671038e-08 -2.6892589e-09 -1.4554567e-08 -828.42134 0 Loop time of 0.587166 on 1 procs for 462 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 = -828.421191564 -828.42134126 -828.42134126 Force two-norm initial, final = 1.60393 4.1173e-11 Force max component initial, final = 1.19611 2.42487e-11 Final line search alpha, max atom move = 1 2.42487e-11 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50942 | 0.50942 | 0.50942 | 0.0 | 86.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020423 | 0.020423 | 0.020423 | 0.0 | 3.48 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.07 Other | | 0.05682 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 1344080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344080 -828.18817 -828.18817 976.2948 897.80391 -692.76618 2723.8467 -828.18817 0 1344100 -828.19622 -828.19622 60.833471 56.195235 48.982958 77.322219 -828.19622 0 1344200 -828.19729 -828.19729 -25.892484 -29.561432 -5.7130133 -42.403006 -828.19729 0 1344300 -828.19733 -828.19733 -9.2955171 -18.237408 -9.2123981 -0.43674558 -828.19733 0 1344400 -828.19733 -828.19733 -0.6143343 -0.062117949 -3.0682281 1.2873432 -828.19733 0 1344500 -828.19733 -828.19733 0.13458355 0.21879528 -0.047480007 0.23243538 -828.19733 0 1344600 -828.19733 -828.19733 0.15298559 -0.053020344 0.40537942 0.1065977 -828.19733 0 1344610 -828.19733 -828.19733 0.10909682 0.24619893 -0.078143755 0.15923529 -828.19733 0 Loop time of 0.817895 on 1 procs for 530 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 = -828.18816918 -828.197327289 -828.197327289 Force two-norm initial, final = 3.58905 0.000391908 Force max component initial, final = 3.19571 0.000288888 Final line search alpha, max atom move = 1 0.000288888 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58441 | 0.58441 | 0.58441 | 0.0 | 71.45 Neigh | 0.13454 | 0.13454 | 0.13454 | 0.0 | 16.45 Comm | 0.032584 | 0.032584 | 0.032584 | 0.0 | 3.98 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.06 Other | | 0.06576 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 149 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 : 1344610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344610 -827.75169 -827.75169 1880.9897 695.97678 -409.2982 5356.2904 -827.75169 0 1344700 -827.78445 -827.78445 -318.16066 -183.26956 -526.89919 -244.31321 -827.78445 0 1344800 -827.78464 -827.78464 7.3344508 22.286141 10.148545 -10.431333 -827.78464 0 1344900 -827.78466 -827.78466 -14.675255 2.7046993 -12.095371 -34.635094 -827.78466 0 1345000 -827.78466 -827.78466 -0.75141346 -0.84997882 -1.1354106 -0.26885094 -827.78466 0 1345100 -827.78466 -827.78466 -1.0027895 -1.4061001 -1.9824032 0.38013492 -827.78466 0 1345200 -827.78466 -827.78466 -0.062360247 -0.12676609 -0.12680418 0.066489522 -827.78466 0 1345300 -827.78466 -827.78466 -0.042089858 0.015573406 -0.058933651 -0.08290933 -827.78466 0 1345400 -827.78466 -827.78466 -0.003174489 0.056421237 -0.04153075 -0.024413954 -827.78466 0 1345500 -827.78466 -827.78466 -1.7069317e-06 7.4043411e-06 -1.1175219e-05 -1.3499166e-06 -827.78466 0 1345600 -827.78466 -827.78466 -1.3178815e-06 1.923093e-06 -6.7949402e-06 9.1820263e-07 -827.78466 0 1345675 -827.78466 -827.78466 -5.4975695e-08 -1.0900691e-08 -1.4419994e-07 -9.8264545e-09 -827.78466 0 Loop time of 1.55015 on 1 procs for 1065 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 = -827.751691626 -827.784660607 -827.784660607 Force two-norm initial, final = 6.61889 1.71467e-10 Force max component initial, final = 6.28532 1.69275e-10 Final line search alpha, max atom move = 1 1.69275e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 75.57 Neigh | 0.18629 | 0.18629 | 0.18629 | 0.0 | 12.02 Comm | 0.059764 | 0.059764 | 0.059764 | 0.0 | 3.86 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.06 Other | | 0.1314 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 206 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345675 -827.1958 -827.1958 2509.0244 401.81437 -150.4766 7275.7356 -827.1958 0 1345700 -827.24863 -827.24863 274.1245 883.07916 -1243.8248 1183.1191 -827.24863 0 1345800 -827.2527 -827.2527 -199.69523 -218.71221 -110.02753 -270.34596 -827.2527 0 1345900 -827.25318 -827.25318 11.504516 2.1689108 20.460646 11.88399 -827.25318 0 1346000 -827.25319 -827.25319 -3.7906 -5.7255679 0.69799782 -6.34423 -827.25319 0 1346100 -827.25319 -827.25319 0.047123673 -0.12311599 0.15524429 0.10924272 -827.25319 0 1346200 -827.25319 -827.25319 -0.015995451 0.04950476 -0.058819424 -0.03867169 -827.25319 0 1346300 -827.25319 -827.25319 -0.11192952 -0.071192668 -0.038665041 -0.22593085 -827.25319 0 1346400 -827.25319 -827.25319 -0.0002576713 -0.0032332222 0.0033168874 -0.00085667911 -827.25319 0 1346500 -827.25319 -827.25319 -4.9986298e-06 -4.3494535e-06 -3.5967399e-06 -7.0496959e-06 -827.25319 0 1346514 -827.25319 -827.25319 -1.1061716e-07 6.818625e-07 8.1949264e-07 -1.8332066e-06 -827.25319 0 Loop time of 1.2585 on 1 procs for 839 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 = -827.195802834 -827.253187173 -827.253187173 Force two-norm initial, final = 8.90515 9.41772e-09 Force max component initial, final = 8.54061 2.26285e-09 Final line search alpha, max atom move = 1 2.26285e-09 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9261 | 0.9261 | 0.9261 | 0.0 | 73.59 Neigh | 0.17723 | 0.17723 | 0.17723 | 0.0 | 14.08 Comm | 0.049199 | 0.049199 | 0.049199 | 0.0 | 3.91 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.06 Other | | 0.105 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 195 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346514 -826.60626 -826.60626 2731.8703 59.247088 16.669625 8119.6942 -826.60626 0 1346600 -826.67576 -826.67576 108.13145 30.119178 186.09928 108.17589 -826.67576 0 1346700 -826.67626 -826.67626 14.487793 32.564991 -3.8052017 14.703589 -826.67626 0 1346800 -826.67628 -826.67628 -1.5749345 -8.2013274 0.34780376 3.1287201 -826.67628 0 1346900 -826.67628 -826.67628 -0.62430824 -0.3293667 -0.80272856 -0.74082946 -826.67628 0 1347000 -826.67628 -826.67628 -0.029586077 -0.045828273 -0.048761819 0.005831861 -826.67628 0 1347100 -826.67628 -826.67628 0.0015013912 0.0033575744 -0.0012644103 0.0024110095 -826.67628 0 1347200 -826.67628 -826.67628 0.0022453503 -0.0059515503 0.011444176 0.0012434256 -826.67628 0 1347300 -826.67628 -826.67628 1.4028075e-06 5.0424756e-06 -1.8769922e-06 1.0429389e-06 -826.67628 0 1347326 -826.67628 -826.67628 -2.7214064e-07 -1.2137186e-06 -3.006884e-06 3.4041806e-06 -826.67628 0 Loop time of 1.21194 on 1 procs for 812 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 = -826.60625993 -826.676282223 -826.676282223 Force two-norm initial, final = 9.92407 6.82777e-09 Force max component initial, final = 9.53569 3.99754e-09 Final line search alpha, max atom move = 1 3.99754e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89352 | 0.89352 | 0.89352 | 0.0 | 73.73 Neigh | 0.16588 | 0.16588 | 0.16588 | 0.0 | 13.69 Comm | 0.047183 | 0.047183 | 0.047183 | 0.0 | 3.89 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.06 Other | | 0.1045 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 183 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347326 -826.03882 -826.03882 2739.7623 -142.19541 108.45019 8253.0321 -826.03882 0 1347400 -826.10763 -826.10763 -25.027452 -216.36931 185.81816 -44.531208 -826.10763 0 1347500 -826.10906 -826.10906 21.044981 -10.497345 54.67815 18.954137 -826.10906 0 1347600 -826.10908 -826.10908 -2.6450373 -4.0928431 -1.3178064 -2.5244623 -826.10908 0 1347700 -826.10908 -826.10908 0.45252735 0.33943333 -0.050680163 1.0688289 -826.10908 0 1347800 -826.10908 -826.10908 0.49729241 1.0026284 0.6047725 -0.11552364 -826.10908 0 1347825 -826.10908 -826.10908 -0.053391077 -0.0079567164 -0.035248624 -0.11696789 -826.10908 0 Loop time of 0.842923 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 = -826.038815026 -826.109083837 -826.109083837 Force two-norm initial, final = 10.0809 0.000264736 Force max component initial, final = 9.69733 0.00013743 Final line search alpha, max atom move = 1 0.00013743 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55052 | 0.55052 | 0.55052 | 0.0 | 65.31 Neigh | 0.19289 | 0.19289 | 0.19289 | 0.0 | 22.88 Comm | 0.035443 | 0.035443 | 0.035443 | 0.0 | 4.20 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.05 Other | | 0.06352 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347825 -825.5219 -825.5219 2559.1571 -298.28263 167.01834 7808.7357 -825.5219 0 1347900 -825.58362 -825.58362 7.5850363 -78.778479 -91.107935 192.64152 -825.58362 0 1348000 -825.58423 -825.58423 -4.7885775 -23.966925 17.383596 -7.782404 -825.58423 0 1348100 -825.58424 -825.58424 1.61658 -3.4160418 6.2299523 2.0358296 -825.58424 0 1348200 -825.58425 -825.58425 0.66075042 1.613913 -0.37876139 0.74709963 -825.58425 0 1348300 -825.58425 -825.58425 -0.025658412 0.13015973 0.11740035 -0.32453531 -825.58425 0 1348400 -825.58425 -825.58425 -0.048355314 -0.0076168049 -0.11123361 -0.026215526 -825.58425 0 1348500 -825.58425 -825.58425 0.013473451 0.030927512 0.033624178 -0.024131337 -825.58425 0 1348525 -825.58425 -825.58425 0.0079877623 0.01614884 0.0027384739 0.0050759729 -825.58425 0 Loop time of 1.12646 on 1 procs for 700 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 = -825.521895953 -825.584247026 -825.584247026 Force two-norm initial, final = 9.53919 2.35024e-05 Force max component initial, final = 9.18022 1.8997e-05 Final line search alpha, max atom move = 1 1.8997e-05 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77522 | 0.77522 | 0.77522 | 0.0 | 68.82 Neigh | 0.21621 | 0.21621 | 0.21621 | 0.0 | 19.19 Comm | 0.046026 | 0.046026 | 0.046026 | 0.0 | 4.09 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.05 Other | | 0.08825 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 237 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348525 -825.74732 -825.74732 -736.34913 -158.53738 197.70654 -2248.2166 -825.74732 0 1348600 -825.7532 -825.7532 -23.578579 88.18841 263.94901 -422.87316 -825.7532 0 1348700 -825.75337 -825.75337 -9.616687 -9.6450767 -0.99347798 -18.211506 -825.75337 0 1348800 -825.75338 -825.75338 2.0081313 1.895028 2.6358321 1.4935337 -825.75338 0 1348900 -825.75338 -825.75338 0.82348948 1.1742644 0.60019753 0.69600652 -825.75338 0 1349000 -825.75338 -825.75338 0.060150973 0.050986547 -0.053843019 0.18330939 -825.75338 0 1349100 -825.75338 -825.75338 0.074531715 0.031463737 0.080350337 0.11178107 -825.75338 0 1349200 -825.75338 -825.75338 0.00562269 0.0092479381 0.0054490217 0.0021711103 -825.75338 0 1349300 -825.75338 -825.75338 4.996717e-07 4.2328315e-06 -6.7526598e-06 4.0188433e-06 -825.75338 0 1349309 -825.75338 -825.75338 2.5913749e-07 2.972887e-07 4.1654508e-07 6.3578678e-08 -825.75338 0 Loop time of 1.15988 on 1 procs for 784 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 = -825.747321034 -825.753377323 -825.753377323 Force two-norm initial, final = 2.75689 1.1325e-09 Force max component initial, final = 2.64448 4.89869e-10 Final line search alpha, max atom move = 1 4.89869e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87125 | 0.87125 | 0.87125 | 0.0 | 75.12 Neigh | 0.14398 | 0.14398 | 0.14398 | 0.0 | 12.41 Comm | 0.045027 | 0.045027 | 0.045027 | 0.0 | 3.88 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.09878 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 158 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349309 -825.23982 -825.23982 2290.7811 -394.09997 242.74185 7023.7015 -825.23982 0 1349400 -825.28918 -825.28918 -2.6902344 -50.100291 52.847376 -10.817789 -825.28918 0 1349500 -825.28976 -825.28976 -70.357172 -61.256821 -81.505145 -68.30955 -825.28976 0 1349600 -825.28977 -825.28977 4.5907243 9.3066159 7.3624422 -2.8968852 -825.28977 0 1349700 -825.28977 -825.28977 2.1582345 1.0235699 7.007214 -1.5560804 -825.28977 0 1349800 -825.28977 -825.28977 0.30301914 -0.18973377 0.74306712 0.35572407 -825.28977 0 1349900 -825.28977 -825.28977 -0.12906451 -0.0076657083 -0.17976556 -0.19976227 -825.28977 0 1350000 -825.28977 -825.28977 0.0057220124 0.0055914403 0.0091744864 0.0024001105 -825.28977 0 1350100 -825.28977 -825.28977 1.5656808e-06 2.2995056e-06 6.4856816e-07 1.7489685e-06 -825.28977 0 1350200 -825.28977 -825.28977 8.6506516e-08 4.9417717e-08 1.3484519e-07 7.5256643e-08 -825.28977 0 1350203 -825.28977 -825.28977 6.1764247e-08 1.286046e-07 -9.7095369e-08 1.537835e-07 -825.28977 0 Loop time of 1.31494 on 1 procs for 894 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 = -825.239824712 -825.289770808 -825.289770808 Force two-norm initial, final = 8.58113 2.81789e-10 Force max component initial, final = 8.26023 1.80853e-10 Final line search alpha, max atom move = 1 1.80853e-10 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98828 | 0.98828 | 0.98828 | 0.0 | 75.16 Neigh | 0.16429 | 0.16429 | 0.16429 | 0.0 | 12.49 Comm | 0.050757 | 0.050757 | 0.050757 | 0.0 | 3.86 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.06 Other | | 0.1107 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59505 ave 59505 max 59505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59505 Ave neighs/atom = 512.974 Neighbor list builds = 180 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350203 -824.85307 -824.85307 1933.6642 -451.02163 203.72715 6048.2872 -824.85307 0 1350300 -824.88996 -824.88996 -889.98623 -508.96417 -1296.698 -864.29656 -824.88996 0 1350400 -824.89073 -824.89073 14.249017 1.7023653 14.747986 26.296701 -824.89073 0 1350500 -824.89074 -824.89074 -0.24497175 0.92653377 -2.5007863 0.83933726 -824.89074 0 1350600 -824.89074 -824.89074 -0.30944687 -0.077879058 -0.37689789 -0.47356367 -824.89074 0 1350700 -824.89075 -824.89075 0.015946088 0.0039923526 -0.04589287 0.089738782 -824.89075 0 1350800 -824.89075 -824.89075 -0.12888071 -0.10436117 -0.11809052 -0.16419044 -824.89075 0 1350900 -824.89075 -824.89075 0.014663448 0.012482567 0.00051618434 0.030991594 -824.89075 0 1350990 -824.89075 -824.89075 1.5459863e-06 6.8938013e-07 1.1773792e-06 2.7711996e-06 -824.89075 0 Loop time of 1.22096 on 1 procs for 787 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 = -824.853074999 -824.890745131 -824.890745131 Force two-norm initial, final = 7.40042 2.30675e-08 Force max component initial, final = 7.11656 4.55789e-09 Final line search alpha, max atom move = 1 4.55789e-09 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8746 | 0.8746 | 0.8746 | 0.0 | 71.63 Neigh | 0.19942 | 0.19942 | 0.19942 | 0.0 | 16.33 Comm | 0.048266 | 0.048266 | 0.048266 | 0.0 | 3.95 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.05 Other | | 0.09786 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 218 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350990 -824.53161 -824.53161 1601.4368 -437.61801 182.03875 5059.8896 -824.53161 0 1351000 -824.55291 -824.55291 928.07336 1778.7532 228.20167 777.26523 -824.55291 0 1351100 -824.55814 -824.55814 -41.225104 -50.357583 -69.902589 -3.4151397 -824.55814 0 1351200 -824.5583 -824.5583 4.3482724 1.728069 0.85944901 10.457299 -824.5583 0 1351300 -824.5583 -824.5583 -0.22779813 0.65753651 -3.3044178 1.9634869 -824.5583 0 1351400 -824.55831 -824.55831 0.10973939 0.42750914 -0.33804422 0.23975326 -824.55831 0 1351500 -824.55831 -824.55831 -0.0011523374 -0.053406527 -0.010785334 0.060734849 -824.55831 0 1351600 -824.55831 -824.55831 0.0091807683 -0.0016921316 0.021375847 0.0078585893 -824.55831 0 1351700 -824.55831 -824.55831 -0.0076832254 0.025189549 0.013769898 -0.062009124 -824.55831 0 1351714 -824.55831 -824.55831 -0.0029171401 0.00054186099 0.0016599106 -0.010953192 -824.55831 0 Loop time of 1.08798 on 1 procs for 724 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 = -824.53161219 -824.5583054 -824.5583054 Force two-norm initial, final = 6.19649 1.47433e-05 Force max component initial, final = 5.9561 1.28931e-05 Final line search alpha, max atom move = 1 1.28931e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80229 | 0.80229 | 0.80229 | 0.0 | 73.74 Neigh | 0.15266 | 0.15266 | 0.15266 | 0.0 | 14.03 Comm | 0.042471 | 0.042471 | 0.042471 | 0.0 | 3.90 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.06 Other | | 0.08981 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 168 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351714 -824.27462 -824.27462 1297.6636 -358.9981 163.03988 4088.949 -824.27462 0 1351800 -824.2919 -824.2919 -4.5508275 -33.147434 19.689201 -0.19424965 -824.2919 0 1351900 -824.29212 -824.29212 -3.6556033 5.3776877 -9.9302159 -6.4142817 -824.29212 0 1352000 -824.29213 -824.29213 -0.76391988 0.01748339 -1.3648389 -0.94440415 -824.29213 0 1352100 -824.29213 -824.29213 0.7283955 0.86166557 0.23770155 1.0858194 -824.29213 0 1352200 -824.29213 -824.29213 0.13778841 0.34484082 0.070047348 -0.0015229287 -824.29213 0 1352300 -824.29213 -824.29213 0.046783616 0.10121178 0.0085025225 0.030636545 -824.29213 0 1352400 -824.29213 -824.29213 0.011280982 0.013905562 0.013871662 0.0060657228 -824.29213 0 1352500 -824.29213 -824.29213 -5.0448317e-05 9.2731396e-05 -8.6803798e-05 -0.00015727255 -824.29213 0 1352600 -824.29213 -824.29213 -7.9273429e-05 3.5660181e-05 -9.1229233e-05 -0.00018225123 -824.29213 0 1352700 -824.29213 -824.29213 -1.1760931e-06 -4.5731526e-07 -1.4982216e-06 -1.5727424e-06 -824.29213 0 1352796 -824.29213 -824.29213 3.7496071e-08 2.9944358e-08 3.2744075e-08 4.9799781e-08 -824.29213 0 Loop time of 1.50024 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.274621432 -824.292131603 -824.292131603 Force two-norm initial, final = 5.00598 9.92705e-11 Force max component initial, final = 4.81493 5.86416e-11 Final line search alpha, max atom move = 1 5.86416e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.198 | 1.198 | 1.198 | 0.0 | 79.85 Neigh | 0.112 | 0.112 | 0.112 | 0.0 | 7.47 Comm | 0.055278 | 0.055278 | 0.055278 | 0.0 | 3.68 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.07 Other | | 0.1338 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352796 -824.08021 -824.08021 967.93824 -299.29657 112.66853 3090.4427 -824.08021 0 1352800 -824.0829 -824.0829 -2505.5752 -3829.3039 -3979.7911 292.36955 -824.0829 0 1352900 -824.09027 -824.09027 -33.309533 -78.619082 9.8316017 -31.141118 -824.09027 0 1353000 -824.09036 -824.09036 -33.369348 -29.838393 -42.213181 -28.05647 -824.09036 0 1353100 -824.09037 -824.09037 -1.5963813 -1.7284825 -0.8529178 -2.2077436 -824.09037 0 1353200 -824.09037 -824.09037 0.076329766 -0.96195405 0.90053025 0.29041309 -824.09037 0 1353300 -824.09037 -824.09037 0.0035213451 -0.0021970162 0.0030079004 0.009753151 -824.09037 0 1353400 -824.09037 -824.09037 9.231022e-05 0.0004395339 0.00039332064 -0.00055592389 -824.09037 0 1353500 -824.09037 -824.09037 1.9516467e-06 -0.00010734842 3.8705347e-05 7.4498012e-05 -824.09037 0 1353600 -824.09037 -824.09037 -1.7449253e-09 -5.4643917e-08 2.8921701e-08 2.0487439e-08 -824.09037 0 1353655 -824.09037 -824.09037 -2.6294526e-08 -4.5072893e-08 -2.0829781e-07 1.7448712e-07 -824.09037 0 Loop time of 1.26005 on 1 procs for 859 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 = -824.080209928 -824.090367076 -824.090367076 Force two-norm initial, final = 3.78575 3.34192e-10 Force max component initial, final = 3.64024 2.45405e-10 Final line search alpha, max atom move = 1 2.45405e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95086 | 0.95086 | 0.95086 | 0.0 | 75.46 Neigh | 0.15343 | 0.15343 | 0.15343 | 0.0 | 12.18 Comm | 0.048535 | 0.048535 | 0.048535 | 0.0 | 3.85 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.06 Other | | 0.1063 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353655 -823.94632 -823.94632 666.7182 -232.13094 97.582155 2134.7034 -823.94632 0 1353700 -823.95091 -823.95091 61.801846 32.088018 126.03459 27.282927 -823.95091 0 1353800 -823.9512 -823.9512 -5.598807 10.623729 -15.370664 -12.049486 -823.9512 0 1353900 -823.95121 -823.95121 0.18546356 2.9374322 -1.8667099 -0.51433164 -823.95121 0 1354000 -823.95121 -823.95121 -1.4253994 -0.88089654 -2.0038412 -1.3914605 -823.95121 0 1354100 -823.95121 -823.95121 -0.0025104719 0.016087195 -0.0079889318 -0.015629679 -823.95121 0 1354200 -823.95121 -823.95121 -4.9090092e-05 0.00030105013 -0.00015043548 -0.00029788493 -823.95121 0 1354300 -823.95121 -823.95121 -4.3333776e-06 -4.3191882e-06 2.6263493e-05 -3.4944438e-05 -823.95121 0 1354313 -823.95121 -823.95121 2.0262181e-05 3.9837328e-05 7.3639792e-06 1.3585235e-05 -823.95121 0 Loop time of 0.948702 on 1 procs for 658 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.946318435 -823.951209352 -823.951209352 Force two-norm initial, final = 2.61773 5.17521e-08 Force max component initial, final = 2.51505 4.69437e-08 Final line search alpha, max atom move = 1 4.69437e-08 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72787 | 0.72787 | 0.72787 | 0.0 | 76.72 Neigh | 0.10285 | 0.10285 | 0.10285 | 0.0 | 10.84 Comm | 0.035894 | 0.035894 | 0.035894 | 0.0 | 3.78 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.06 Other | | 0.08134 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354313 -823.8714 -823.8714 399.81669 -78.281979 55.889905 1221.8422 -823.8714 0 1354400 -823.87296 -823.87296 15.782516 23.664898 45.816717 -22.134067 -823.87296 0 1354500 -823.87298 -823.87298 -4.6700599 -3.2556844 -8.7928452 -1.96165 -823.87298 0 1354600 -823.87298 -823.87298 0.48195325 0.059318168 0.54657313 0.83996847 -823.87298 0 1354700 -823.87298 -823.87298 -0.21750667 -0.23662737 -0.18043467 -0.23545798 -823.87298 0 1354800 -823.87298 -823.87298 -0.001105078 -1.9970416e-05 0.00045789892 -0.0037531624 -823.87298 0 1354900 -823.87298 -823.87298 9.9982216e-05 1.9582403e-05 -1.6675318e-05 0.00029703956 -823.87298 0 1354960 -823.87298 -823.87298 -1.1552897e-05 1.77085e-05 6.0652134e-06 -5.8432404e-05 -823.87298 0 Loop time of 0.941558 on 1 procs for 647 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 = -823.87139576 -823.872977493 -823.872977493 Force two-norm initial, final = 1.49089 2.06628e-07 Force max component initial, final = 1.43978 6.8855e-08 Final line search alpha, max atom move = 1 6.8855e-08 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71288 | 0.71288 | 0.71288 | 0.0 | 75.71 Neigh | 0.11072 | 0.11072 | 0.11072 | 0.0 | 11.76 Comm | 0.036357 | 0.036357 | 0.036357 | 0.0 | 3.86 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.08089 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 120 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354960 -823.85497 -823.85497 73.932714 -33.651551 5.8362587 249.61343 -823.85497 0 1355000 -823.85504 -823.85504 -14.90355 -13.421606 -1.6229542 -29.66609 -823.85504 0 1355100 -823.85505 -823.85505 -0.34236534 -0.32309271 -0.41247699 -0.29152634 -823.85505 0 1355200 -823.85505 -823.85505 -0.098927126 -0.071559413 -0.021935302 -0.20328667 -823.85505 0 1355300 -823.85505 -823.85505 -0.13370864 -0.12086056 -0.27971 -0.00055537024 -823.85505 0 1355400 -823.85505 -823.85505 -0.0039149879 -0.0027684105 -0.0041622212 -0.0048143321 -823.85505 0 1355500 -823.85505 -823.85505 -3.1422303e-05 -3.2683013e-05 5.4787914e-05 -0.00011637181 -823.85505 0 1355600 -823.85505 -823.85505 -2.1689162e-06 -4.8786896e-07 -4.0115008e-06 -2.0073789e-06 -823.85505 0 1355700 -823.85505 -823.85505 -9.2334631e-09 2.8326432e-08 5.2002355e-08 -1.0802918e-07 -823.85505 0 1355759 -823.85505 -823.85505 4.5551647e-09 1.1022814e-08 3.5433686e-09 -9.0068816e-10 -823.85505 0 Loop time of 1.06482 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 = -823.854966235 -823.855045321 -823.855045321 Force two-norm initial, final = 0.308698 2.50878e-11 Force max component initial, final = 0.294165 1.29904e-11 Final line search alpha, max atom move = 1 1.29904e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89002 | 0.89002 | 0.89002 | 0.0 | 83.58 Neigh | 0.036649 | 0.036649 | 0.036649 | 0.0 | 3.44 Comm | 0.038045 | 0.038045 | 0.038045 | 0.0 | 3.57 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.06 Other | | 0.09926 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 1355759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355759 -823.89648 -823.89648 -186.43595 70.794861 -22.792907 -607.30979 -823.89648 0 1355800 -823.89687 -823.89687 -27.116655 -57.34492 -27.132554 3.1275072 -823.89687 0 1355900 -823.8969 -823.8969 6.1936247 10.468783 3.1673517 4.9447393 -823.8969 0 1356000 -823.8969 -823.8969 -0.67362313 -1.0406512 0.035163207 -1.0153814 -823.8969 0 1356100 -823.8969 -823.8969 0.77596508 1.2482085 -0.043228286 1.122915 -823.8969 0 1356200 -823.8969 -823.8969 -0.45859103 -0.27058906 -0.95070049 -0.15448355 -823.8969 0 1356300 -823.8969 -823.8969 -0.121345 0.007294257 -0.19031088 -0.18101837 -823.8969 0 1356400 -823.8969 -823.8969 -0.078258059 -0.0155382 -0.17083185 -0.048404129 -823.8969 0 1356500 -823.8969 -823.8969 -0.0039200865 -0.033943871 -0.059023592 0.081207204 -823.8969 0 1356600 -823.8969 -823.8969 -0.00026105936 0.00033789869 0.00022180956 -0.0013428863 -823.8969 0 1356700 -823.8969 -823.8969 -7.3915771e-07 -1.4894742e-05 -1.3272372e-05 2.5949641e-05 -823.8969 0 1356800 -823.8969 -823.8969 -8.8962991e-09 -2.3545675e-06 -2.7720874e-07 2.6050874e-06 -823.8969 0 1356827 -823.8969 -823.8969 -8.2338618e-09 2.6201852e-08 3.0948738e-08 -8.1852175e-08 -823.8969 0 Loop time of 1.46766 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.896476943 -823.896898741 -823.896898741 Force two-norm initial, final = 0.745453 1.34212e-10 Force max component initial, final = 0.715717 9.6463e-11 Final line search alpha, max atom move = 1 9.6463e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1873 | 1.1873 | 1.1873 | 0.0 | 80.90 Neigh | 0.093966 | 0.093966 | 0.093966 | 0.0 | 6.40 Comm | 0.053529 | 0.053529 | 0.053529 | 0.0 | 3.65 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.02 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.07 Other | | 0.1317 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 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 : 1356827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356827 -823.99638 -823.99638 -440.61937 182.35766 -35.103509 -1469.1123 -823.99638 0 1356900 -823.99885 -823.99885 -22.258935 -9.9027057 4.3589166 -61.233016 -823.99885 0 1357000 -823.99889 -823.99889 -2.0292846 -1.759028 -1.1069781 -3.2218477 -823.99889 0 1357100 -823.99889 -823.99889 -0.34915226 -0.12538343 -0.57593188 -0.34614146 -823.99889 0 1357200 -823.99889 -823.99889 0.21979201 0.25557539 0.14862106 0.25517957 -823.99889 0 1357300 -823.99889 -823.99889 0.0340983 0.049360357 0.026875311 0.026059232 -823.99889 0 1357400 -823.99889 -823.99889 -0.00080211254 -0.0096148999 -0.0057376458 0.012946208 -823.99889 0 1357500 -823.99889 -823.99889 -0.00035516105 -0.00051174203 -7.0001096e-05 -0.00048374001 -823.99889 0 1357600 -823.99889 -823.99889 1.8236375e-10 -2.2481146e-08 1.1299262e-08 1.1728975e-08 -823.99889 0 1357654 -823.99889 -823.99889 -6.0526757e-08 -1.6476262e-08 -9.5720381e-08 -6.9383627e-08 -823.99889 0 Loop time of 1.15911 on 1 procs for 827 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 = -823.996382503 -823.998886226 -823.998886226 Force two-norm initial, final = 1.80369 1.57938e-10 Force max component initial, final = 1.73127 1.12789e-10 Final line search alpha, max atom move = 1 1.12789e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91793 | 0.91793 | 0.91793 | 0.0 | 79.19 Neigh | 0.095404 | 0.095404 | 0.095404 | 0.0 | 8.23 Comm | 0.042889 | 0.042889 | 0.042889 | 0.0 | 3.70 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.06 Other | | 0.102 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59437 Ave neighs/atom = 512.388 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357654 -824.1559 -824.1559 -730.3818 217.74649 -85.020143 -2323.8717 -824.1559 0 1357700 -824.16191 -824.16191 -48.521163 -53.053178 99.791379 -192.30169 -824.16191 0 1357800 -824.16224 -824.16224 16.274155 122.3537 -123.11465 49.583421 -824.16224 0 1357900 -824.16227 -824.16227 -0.82304192 -2.287359 2.7915614 -2.9733282 -824.16227 0 1358000 -824.16227 -824.16227 0.011070805 1.6735268 -0.89543566 -0.74487871 -824.16227 0 1358100 -824.16227 -824.16227 0.13729042 0.039557156 0.13727404 0.23504006 -824.16227 0 1358200 -824.16227 -824.16227 0.25109441 0.37357518 -0.21904712 0.59875517 -824.16227 0 1358300 -824.16227 -824.16227 -0.036405378 0.078961396 -0.19526827 0.0070907379 -824.16227 0 1358400 -824.16227 -824.16227 -0.011554353 0.14336765 0.063390143 -0.24142085 -824.16227 0 1358500 -824.16227 -824.16227 -0.0029778316 -0.0028315581 -0.0023735859 -0.0037283507 -824.16227 0 1358600 -824.16227 -824.16227 -2.4404941e-05 0.00027749983 -1.3116651e-05 -0.00033759801 -824.16227 0 1358615 -824.16227 -824.16227 1.5748927e-05 0.00013930461 -7.5824775e-05 -1.6233058e-05 -824.16227 0 Loop time of 1.36582 on 1 procs for 961 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.155903094 -824.162266095 -824.162266095 Force two-norm initial, final = 2.84498 5.8458e-07 Force max component initial, final = 2.73824 1.6411e-07 Final line search alpha, max atom move = 1 1.6411e-07 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0695 | 1.0695 | 1.0695 | 0.0 | 78.30 Neigh | 0.12448 | 0.12448 | 0.12448 | 0.0 | 9.11 Comm | 0.051067 | 0.051067 | 0.051067 | 0.0 | 3.74 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00085092 | 0.00085092 | 0.00085092 | 0.0 | 0.06 Other | | 0.1197 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59437 Ave neighs/atom = 512.388 Neighbor list builds = 136 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358615 -824.37674 -824.37674 -999.67287 266.41111 -116.27497 -3149.1547 -824.37674 0 1358700 -824.38851 -824.38851 20.84935 83.171038 38.86105 -59.484038 -824.38851 0 1358800 -824.38866 -824.38866 -4.203118 -3.3542333 -4.2566349 -4.9984857 -824.38866 0 1358900 -824.38867 -824.38867 -0.6641343 -1.3185993 0.22569384 -0.89949745 -824.38867 0 1359000 -824.38867 -824.38867 1.619411 2.1085305 0.91092217 1.8387803 -824.38867 0 1359100 -824.38867 -824.38867 -0.025298091 -0.010174321 -0.0069058184 -0.058814134 -824.38867 0 1359200 -824.38867 -824.38867 -0.00073048969 -0.0031722333 -0.0024045949 0.0033853591 -824.38867 0 1359300 -824.38867 -824.38867 -5.0839606e-05 -0.00010757533 -2.4710129e-05 -2.0233363e-05 -824.38867 0 1359400 -824.38867 -824.38867 -1.4247303e-07 -3.9446748e-09 -1.3463187e-07 -2.8884255e-07 -824.38867 0 1359499 -824.38867 -824.38867 -9.8153781e-09 -1.7215151e-08 -2.1277049e-08 9.0460652e-09 -824.38867 0 Loop time of 1.27557 on 1 procs for 884 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 = -824.376735862 -824.388667673 -824.388667673 Force two-norm initial, final = 3.85295 4.14233e-11 Force max component initial, final = 3.70998 2.50603e-11 Final line search alpha, max atom move = 1 2.50603e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98347 | 0.98347 | 0.98347 | 0.0 | 77.10 Neigh | 0.13372 | 0.13372 | 0.13372 | 0.0 | 10.48 Comm | 0.048167 | 0.048167 | 0.048167 | 0.0 | 3.78 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.06 Other | | 0.1093 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1359499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359499 -824.66092 -824.66092 -1259.6074 324.29953 -155.35262 -3947.7691 -824.66092 0 1359500 -824.66183 -824.66183 593.348 942.62299 763.35981 74.06119 -824.66183 0 1359600 -824.67996 -824.67996 36.256813 -92.665484 251.80008 -50.364158 -824.67996 0 1359700 -824.68008 -824.68008 4.9823217 3.7104518 5.1392071 6.0973063 -824.68008 0 1359800 -824.68008 -824.68008 -0.76598765 -5.8753117 0.14173009 3.4356187 -824.68008 0 1359900 -824.68008 -824.68008 3.3521885 2.3997752 3.7905715 3.8662187 -824.68008 0 1360000 -824.68008 -824.68008 0.22107023 1.0176941 0.28941007 -0.64389349 -824.68008 0 1360100 -824.68008 -824.68008 -0.2375299 -0.5810293 0.080624957 -0.21218536 -824.68008 0 1360200 -824.68008 -824.68008 -0.029616238 -0.05076593 -0.066898355 0.02881557 -824.68008 0 1360300 -824.68008 -824.68008 0.0091210951 0.03168937 -0.00092173944 -0.0034043452 -824.68008 0 1360400 -824.68008 -824.68008 -0.00049247708 -7.684214e-05 -0.00062468232 -0.00077590678 -824.68008 0 1360500 -824.68008 -824.68008 -2.3267932e-07 -5.720881e-07 -6.7750983e-07 5.5155998e-07 -824.68008 0 1360600 -824.68008 -824.68008 1.4342792e-07 -7.989334e-07 -5.5415816e-07 1.7833753e-06 -824.68008 0 1360665 -824.68008 -824.68008 1.1366224e-08 1.1698274e-09 -1.6201384e-08 4.9130228e-08 -824.68008 0 Loop time of 1.70843 on 1 procs for 1166 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 = -824.660919536 -824.680080552 -824.680080552 Force two-norm initial, final = 4.83035 6.33071e-11 Force max component initial, final = 4.64961 5.78647e-11 Final line search alpha, max atom move = 1 5.78647e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3226 | 1.3226 | 1.3226 | 0.0 | 77.41 Neigh | 0.17724 | 0.17724 | 0.17724 | 0.0 | 10.37 Comm | 0.063519 | 0.063519 | 0.063519 | 0.0 | 3.72 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.06 Other | | 0.1438 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 194 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360665 -825.00993 -825.00993 -1506.7915 352.93924 -166.9132 -4706.4005 -825.00993 0 1360700 -825.03562 -825.03562 -194.91435 288.77203 -744.23858 -129.27649 -825.03562 0 1360800 -825.03776 -825.03776 -57.055581 -22.496843 -61.712714 -86.957186 -825.03776 0 1360900 -825.03781 -825.03781 7.0211324 -0.74940369 22.393172 -0.58037159 -825.03781 0 1361000 -825.03781 -825.03781 -0.2321196 -0.28281564 -0.21710934 -0.19643382 -825.03781 0 1361100 -825.03781 -825.03781 0.051758458 0.11695778 0.10298589 -0.064668301 -825.03781 0 1361200 -825.03781 -825.03781 0.092736089 0.056968667 0.07592894 0.14531066 -825.03781 0 1361300 -825.03781 -825.03781 -0.028598912 -0.049676324 0.014130445 -0.050250858 -825.03781 0 1361400 -825.03781 -825.03781 0.00043486051 0.00038671461 0.00028768646 0.00063018047 -825.03781 0 1361500 -825.03781 -825.03781 6.1583276e-06 -7.209308e-06 -7.9634612e-06 3.3647752e-05 -825.03781 0 1361583 -825.03781 -825.03781 4.6622504e-07 8.5825385e-08 8.456413e-07 4.6720843e-07 -825.03781 0 Loop time of 1.34795 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 = -825.009931896 -825.037811565 -825.037811565 Force two-norm initial, final = 5.75607 1.14948e-09 Force max component initial, final = 5.5413 9.95309e-10 Final line search alpha, max atom move = 1 9.95309e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0252 | 1.0252 | 1.0252 | 0.0 | 76.06 Neigh | 0.15679 | 0.15679 | 0.15679 | 0.0 | 11.63 Comm | 0.051115 | 0.051115 | 0.051115 | 0.0 | 3.79 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.1139 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59461 ave 59461 max 59461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59461 Ave neighs/atom = 512.595 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361583 -825.42435 -825.42435 -1757.715 346.13977 -208.97445 -5410.3103 -825.42435 0 1361600 -825.45685 -825.45685 236.71351 722.55512 559.68022 -572.0948 -825.45685 0 1361700 -825.46195 -825.46195 7.2485838 12.928017 -4.4207232 13.238458 -825.46195 0 1361800 -825.46199 -825.46199 13.206649 17.379479 15.564264 6.676205 -825.46199 0 1361900 -825.462 -825.462 -0.24074458 -0.47857216 1.2727094 -1.5163709 -825.462 0 1362000 -825.462 -825.462 0.25188204 0.24735268 0.41349056 0.094802887 -825.462 0 1362100 -825.462 -825.462 0.013514842 0.019933145 0.013584131 0.0070272501 -825.462 0 1362103 -825.462 -825.462 -0.0046197203 -0.0095383686 0.00047096742 -0.0047917597 -825.462 0 Loop time of 0.864462 on 1 procs for 520 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 = -825.424350841 -825.462000219 -825.462000219 Force two-norm initial, final = 6.61429 2.15965e-05 Force max component initial, final = 6.36759 1.12202e-05 Final line search alpha, max atom move = 1 1.12202e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57875 | 0.57875 | 0.57875 | 0.0 | 66.95 Neigh | 0.18378 | 0.18378 | 0.18378 | 0.0 | 21.26 Comm | 0.035764 | 0.035764 | 0.035764 | 0.0 | 4.14 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.05 Other | | 0.06563 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 200 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362103 -825.90041 -825.90041 -1979.6991 313.31222 -200.89976 -6051.5096 -825.90041 0 1362200 -825.94701 -825.94701 -41.90238 -54.91092 -47.178774 -23.617446 -825.94701 0 1362300 -825.94778 -825.94778 -33.789465 -69.062412 -1.0969754 -31.209006 -825.94778 0 1362400 -825.94779 -825.94779 -2.697632 -6.5997346 -0.99961321 -0.49354817 -825.94779 0 1362500 -825.9478 -825.9478 -2.1820606 -1.9455195 -0.82214364 -3.7785187 -825.9478 0 1362600 -825.9478 -825.9478 -0.18401297 -0.43987481 0.16604346 -0.27820755 -825.9478 0 1362700 -825.9478 -825.9478 -0.077477349 -0.070967861 -0.099910442 -0.061553744 -825.9478 0 1362800 -825.9478 -825.9478 -0.038550421 -0.061462673 -0.028371573 -0.025817015 -825.9478 0 1362900 -825.9478 -825.9478 -2.8209323e-06 -2.6789743e-05 3.9963214e-07 1.7927313e-05 -825.9478 0 1363000 -825.9478 -825.9478 -5.1666937e-07 -5.6377267e-07 -5.1658304e-07 -4.696524e-07 -825.9478 0 1363100 -825.9478 -825.9478 5.9357977e-09 1.3918323e-08 5.2100536e-08 -4.8211466e-08 -825.9478 0 1363200 -825.9478 -825.9478 -2.266954e-08 -6.1796687e-08 -2.7685394e-08 2.1473461e-08 -825.9478 0 1363254 -825.9478 -825.9478 3.8257923e-09 -2.075378e-08 2.3215253e-08 9.0159044e-09 -825.9478 0 Loop time of 1.67909 on 1 procs for 1151 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 = -825.900410939 -825.947796835 -825.947796835 Force two-norm initial, final = 7.38984 4.5049e-11 Force max component initial, final = 7.11902 2.72986e-11 Final line search alpha, max atom move = 1 2.72986e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2987 | 1.2987 | 1.2987 | 0.0 | 77.35 Neigh | 0.17135 | 0.17135 | 0.17135 | 0.0 | 10.21 Comm | 0.062927 | 0.062927 | 0.062927 | 0.0 | 3.75 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.06 Other | | 0.1449 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363254 -826.42636 -826.42636 -2109.8772 229.58773 -180.09465 -6379.1247 -826.42636 0 1363300 -826.47835 -826.47835 -80.060048 -107.63656 -31.597349 -100.94623 -826.47835 0 1363400 -826.4809 -826.4809 18.750541 72.076798 30.28686 -46.112034 -826.4809 0 1363500 -826.48098 -826.48098 -4.1108128 -8.0236791 -0.60663385 -3.7021253 -826.48098 0 1363600 -826.48099 -826.48099 1.4943216 1.8446758 1.1589483 1.4793407 -826.48099 0 1363700 -826.48099 -826.48099 -1.8971029 -4.9236543 0.62387036 -1.3915247 -826.48099 0 1363800 -826.48099 -826.48099 0.61350697 -0.16572196 1.3015553 0.70468759 -826.48099 0 1363900 -826.48099 -826.48099 -0.032000871 -0.48416821 0.2328055 0.1553601 -826.48099 0 1364000 -826.48099 -826.48099 -0.068640866 -0.060511909 -0.035993159 -0.10941753 -826.48099 0 1364100 -826.48099 -826.48099 -0.018487939 -0.028769257 0.00061970195 -0.027314263 -826.48099 0 1364200 -826.48099 -826.48099 -0.00060739383 -9.7714882e-05 -0.00076578942 -0.00095867718 -826.48099 0 1364211 -826.48099 -826.48099 0.00015998992 -0.00021542119 0.00039916131 0.00029622963 -826.48099 0 Loop time of 1.43222 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.426363422 -826.480990198 -826.480990198 Force two-norm initial, final = 7.79252 6.52561e-07 Force max component initial, final = 7.50072 4.6913e-07 Final line search alpha, max atom move = 1 4.6913e-07 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0742 | 1.0742 | 1.0742 | 0.0 | 75.00 Neigh | 0.18242 | 0.18242 | 0.18242 | 0.0 | 12.74 Comm | 0.054488 | 0.054488 | 0.054488 | 0.0 | 3.80 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.05 Other | | 0.1201 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 198 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364211 -826.97672 -826.97672 -2159.7203 94.764529 -131.93394 -6441.9914 -826.97672 0 1364300 -827.03243 -827.03243 94.114489 -16.093742 10.065368 288.37184 -827.03243 0 1364400 -827.03343 -827.03343 -88.129124 -143.1397 -37.895464 -83.35221 -827.03343 0 1364500 -827.03351 -827.03351 -3.395328 -0.87679376 -8.8351206 -0.47406962 -827.03351 0 1364600 -827.03351 -827.03351 -0.11217377 -0.49518505 -1.0784419 1.2371056 -827.03351 0 1364700 -827.03351 -827.03351 -0.048058554 -0.30546397 0.42571239 -0.26442409 -827.03351 0 1364800 -827.03351 -827.03351 -0.053702756 -0.093452054 -0.047650502 -0.020005714 -827.03351 0 1364900 -827.03351 -827.03351 -0.0029745908 -0.0028349744 -0.0059279299 -0.00016086795 -827.03351 0 1365000 -827.03351 -827.03351 0.00013390715 0.0001401964 0.00013660011 0.00012492493 -827.03351 0 1365100 -827.03351 -827.03351 -1.7192132e-07 7.3200776e-07 -2.9407892e-07 -9.5369281e-07 -827.03351 0 1365159 -827.03351 -827.03351 3.3093615e-08 -4.8253332e-08 1.6540272e-07 -1.7868543e-08 -827.03351 0 Loop time of 1.42478 on 1 procs for 948 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 = -826.976721418 -827.033514759 -827.033514759 Force two-norm initial, final = 7.86814 2.91211e-10 Force max component initial, final = 7.57075 1.94296e-10 Final line search alpha, max atom move = 1 1.94296e-10 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0637 | 1.0637 | 1.0637 | 0.0 | 74.66 Neigh | 0.18831 | 0.18831 | 0.18831 | 0.0 | 13.22 Comm | 0.054557 | 0.054557 | 0.054557 | 0.0 | 3.83 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.05 Other | | 0.1172 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 205 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365159 -827.50811 -827.50811 -2033.0028 -75.900754 -23.429369 -5999.6783 -827.50811 0 1365200 -827.55555 -827.55555 -280.84528 -401.79138 -214.61098 -226.13348 -827.55555 0 1365300 -827.55779 -827.55779 -20.15403 128.9147 -216.03877 26.661983 -827.55779 0 1365400 -827.55791 -827.55791 -3.8879195 -5.7920891 -5.376166 -0.49550343 -827.55791 0 1365500 -827.55792 -827.55792 -1.3834097 10.025963 -15.626089 1.4498974 -827.55792 0 1365600 -827.55792 -827.55792 0.62218539 0.96048352 0.88421218 0.021860483 -827.55792 0 1365700 -827.55792 -827.55792 -0.088650526 -0.2380976 -0.033732641 0.005878663 -827.55792 0 1365800 -827.55792 -827.55792 -0.012392186 0.035540949 -0.028196174 -0.044521335 -827.55792 0 1365900 -827.55792 -827.55792 -0.00049538847 -0.00044523341 -0.00059023519 -0.00045069681 -827.55792 0 1365981 -827.55792 -827.55792 -2.2569834e-08 1.7751072e-07 -1.0978358e-07 -1.3543664e-07 -827.55792 0 Loop time of 1.32192 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.508108904 -827.557924302 -827.557924302 Force two-norm initial, final = 7.33111 3.16252e-10 Force max component initial, final = 7.04733 2.08386e-10 Final line search alpha, max atom move = 1 2.08386e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96157 | 0.96157 | 0.96157 | 0.0 | 72.74 Neigh | 0.20723 | 0.20723 | 0.20723 | 0.0 | 15.68 Comm | 0.050063 | 0.050063 | 0.050063 | 0.0 | 3.79 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.1022 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 224 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1365981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365981 -827.95351 -827.95351 -1683.5028 -323.62232 156.82327 -4883.7093 -827.95351 0 1366000 -827.98185 -827.98185 826.49786 1095.0384 647.34486 737.11029 -827.98185 0 1366100 -827.98626 -827.98626 42.11418 65.85192 -62.676183 123.1668 -827.98626 0 1366200 -827.98635 -827.98635 -0.71257865 0.63117566 -1.3429631 -1.4259485 -827.98635 0 1366300 -827.98635 -827.98635 -1.3473766 -2.3938628 -0.61200244 -1.0362644 -827.98635 0 1366400 -827.98635 -827.98635 -0.04594992 0.068338585 -0.37646231 0.17027397 -827.98635 0 1366500 -827.98635 -827.98635 -0.0024023056 -0.043913691 0.098356865 -0.061650091 -827.98635 0 1366600 -827.98635 -827.98635 0.01774762 0.079205377 0.067007278 -0.092969794 -827.98635 0 1366700 -827.98635 -827.98635 -0.0094388185 0.1081284 0.044770541 -0.18121539 -827.98635 0 1366800 -827.98635 -827.98635 0.00090628145 0.0019229776 0.0025493013 -0.0017534345 -827.98635 0 1366900 -827.98635 -827.98635 0.00036355526 0.0003166673 0.00032740566 0.00044659283 -827.98635 0 1367000 -827.98635 -827.98635 1.3409268e-07 -3.5638105e-07 -5.0503909e-07 1.2636982e-06 -827.98635 0 1367065 -827.98635 -827.98635 1.721622e-08 1.0807418e-08 1.960151e-08 2.1239733e-08 -827.98635 0 Loop time of 1.57365 on 1 procs for 1084 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 = -827.953510378 -827.986351606 -827.986351606 Force two-norm initial, final = 5.9844 6.06978e-11 Force max component initial, final = 5.73385 2.49391e-11 Final line search alpha, max atom move = 1 2.49391e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2185 | 1.2185 | 1.2185 | 0.0 | 77.43 Neigh | 0.16117 | 0.16117 | 0.16117 | 0.0 | 10.24 Comm | 0.05877 | 0.05877 | 0.05877 | 0.0 | 3.73 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1341 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 174 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367065 -828.23331 -828.23331 -1042.028 -568.32579 396.63924 -2954.3974 -828.23331 0 1367100 -828.24426 -828.24426 -66.650178 -4.4333089 -255.48187 59.964642 -828.24426 0 1367200 -828.24516 -828.24516 -44.544316 -102.41521 24.770063 -55.987799 -828.24516 0 1367300 -828.24517 -828.24517 -3.6127992 -6.660771 -4.4246566 0.24703017 -828.24517 0 1367400 -828.24518 -828.24518 -0.39929847 -0.30008481 0.8651547 -1.7629653 -828.24518 0 1367500 -828.24518 -828.24518 -0.17504288 0.11280222 -0.37926065 -0.2586702 -828.24518 0 1367600 -828.24518 -828.24518 -0.03963823 -0.039956816 -0.027252496 -0.051705379 -828.24518 0 1367613 -828.24518 -828.24518 0.15273251 0.1790227 0.031103481 0.24807136 -828.24518 0 Loop time of 0.884219 on 1 procs for 548 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 = -828.233306798 -828.24517623 -828.24517623 Force two-norm initial, final = 3.70553 0.000367449 Force max component initial, final = 3.46743 0.000291164 Final line search alpha, max atom move = 1 0.000291164 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61561 | 0.61561 | 0.61561 | 0.0 | 69.62 Neigh | 0.16468 | 0.16468 | 0.16468 | 0.0 | 18.62 Comm | 0.035261 | 0.035261 | 0.035261 | 0.0 | 3.99 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.05 Other | | 0.06807 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 179 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367613 -828.28907 -828.28907 -219.25121 -803.67913 659.98967 -514.06417 -828.28907 0 1367700 -828.28947 -828.28947 -11.154496 0.80568531 -11.640121 -22.629051 -828.28947 0 1367800 -828.28948 -828.28948 -1.2695482 -2.2496884 -1.4174447 -0.14151163 -828.28948 0 1367900 -828.28948 -828.28948 -0.83655057 -1.3367563 -0.58560011 -0.58729532 -828.28948 0 1368000 -828.28948 -828.28948 -0.012765072 0.098292853 -0.21604871 0.07946064 -828.28948 0 1368100 -828.28948 -828.28948 -0.042427667 -0.07691855 -0.035931755 -0.014432695 -828.28948 0 1368179 -828.28948 -828.28948 -9.5103296e-05 -0.00011682 -0.00016453803 -3.9518609e-06 -828.28948 0 Loop time of 0.807558 on 1 procs for 566 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 = -828.289074257 -828.289475784 -828.289475784 Force two-norm initial, final = 1.37206 3.72625e-07 Force max component initial, final = 0.94304 1.93043e-07 Final line search alpha, max atom move = 1 1.93043e-07 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63701 | 0.63701 | 0.63701 | 0.0 | 78.88 Neigh | 0.070058 | 0.070058 | 0.070058 | 0.0 | 8.68 Comm | 0.029777 | 0.029777 | 0.029777 | 0.0 | 3.69 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.06 Other | | 0.07009 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1368179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368179 -828.12561 -828.12561 655.11793 -939.846 903.41886 2001.7809 -828.12561 0 1368200 -828.13005 -828.13005 -49.269655 -45.57089 -50.782424 -51.45565 -828.13005 0 1368300 -828.13069 -828.13069 13.800665 15.293641 8.7519041 17.356452 -828.13069 0 1368400 -828.13073 -828.13073 -0.63287731 -4.0838784 1.8433063 0.34194008 -828.13073 0 1368500 -828.13073 -828.13073 0.026700648 0.94841478 0.026235934 -0.89454877 -828.13073 0 1368600 -828.13073 -828.13073 -0.25536398 -0.040653496 -0.060788833 -0.66464961 -828.13073 0 1368700 -828.13073 -828.13073 0.0045208578 0.0053720662 -0.010748371 0.018938878 -828.13073 0 1368800 -828.13073 -828.13073 -0.0039290167 -0.0011553216 -0.0052205514 -0.0054111771 -828.13073 0 1368900 -828.13073 -828.13073 1.1384883e-06 7.2574814e-07 2.1857481e-06 5.0396875e-07 -828.13073 0 1368996 -828.13073 -828.13073 2.0650843e-07 2.1238651e-07 7.5262346e-07 -3.4548467e-07 -828.13073 0 Loop time of 1.18823 on 1 procs for 817 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 = -828.125611481 -828.130726512 -828.130726512 Force two-norm initial, final = 2.88781 1.00744e-09 Force max component initial, final = 2.3488 8.831e-10 Final line search alpha, max atom move = 1 8.831e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91771 | 0.91771 | 0.91771 | 0.0 | 77.23 Neigh | 0.12245 | 0.12245 | 0.12245 | 0.0 | 10.31 Comm | 0.044857 | 0.044857 | 0.044857 | 0.0 | 3.78 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.05 Other | | 0.1024 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368996 -827.80865 -827.80865 1312.0801 -1005.5473 1043.1258 3898.6617 -827.80865 0 1369000 -827.81345 -827.81345 -3426.9022 -5262.8504 -5141.9223 124.06612 -827.81345 0 1369100 -827.8268 -827.8268 68.569377 38.576327 79.074546 88.057258 -827.8268 0 1369200 -827.82691 -827.82691 -0.97690153 -0.06610261 0.58036373 -3.4449657 -827.82691 0 1369300 -827.82692 -827.82692 0.90055535 1.7353602 0.79357571 0.17273019 -827.82692 0 1369400 -827.82692 -827.82692 0.38028617 0.59287004 -1.1372524 1.6852409 -827.82692 0 1369500 -827.82692 -827.82692 -0.59369186 -1.4709306 -0.47431686 0.16417193 -827.82692 0 1369600 -827.82692 -827.82692 -0.20063992 -0.16413463 -0.19692138 -0.24086374 -827.82692 0 1369700 -827.82692 -827.82692 0.07339848 -0.25284326 1.1376101 -0.6645714 -827.82692 0 1369800 -827.82692 -827.82692 0.0015510808 0.001641754 0.0024624056 0.00054908272 -827.82692 0 1369900 -827.82692 -827.82692 -0.00035185818 -0.00041247786 -0.00017969272 -0.00046340396 -827.82692 0 1370000 -827.82692 -827.82692 3.5248349e-08 -6.2809064e-07 -1.5129732e-07 8.85133e-07 -827.82692 0 1370100 -827.82692 -827.82692 6.4650555e-08 4.7174984e-08 5.1973189e-08 9.4803492e-08 -827.82692 0 Loop time of 1.59126 on 1 procs for 1104 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 = -827.808648775 -827.826917714 -827.826917714 Force two-norm initial, final = 5.06514 1.97311e-10 Force max component initial, final = 4.57508 1.11244e-10 Final line search alpha, max atom move = 1 1.11244e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2308 | 1.2308 | 1.2308 | 0.0 | 77.35 Neigh | 0.16128 | 0.16128 | 0.16128 | 0.0 | 10.14 Comm | 0.060153 | 0.060153 | 0.060153 | 0.0 | 3.78 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.06 Other | | 0.1379 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 176 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370100 -827.4225 -827.4225 1715.0515 -923.94116 1062.616 5006.4795 -827.4225 0 1370200 -827.45073 -827.45073 -89.848966 -73.348543 -102.09492 -94.103436 -827.45073 0 1370300 -827.45096 -827.45096 -7.3574128 -4.0849869 -1.8203833 -16.166868 -827.45096 0 1370400 -827.45096 -827.45096 1.1077275 1.9502061 0.24911242 1.1238639 -827.45096 0 1370500 -827.45097 -827.45097 -0.46942405 -0.14932688 -0.57774798 -0.68119728 -827.45097 0 1370600 -827.45097 -827.45097 0.84517945 1.8032131 -0.52557127 1.2578965 -827.45097 0 1370700 -827.45097 -827.45097 0.46552212 0.51418332 0.67606695 0.20631609 -827.45097 0 1370800 -827.45097 -827.45097 0.23401549 0.21016946 0.18552448 0.30635253 -827.45097 0 1370900 -827.45097 -827.45097 -0.014113953 0.086956448 -0.14396129 0.014662988 -827.45097 0 1371000 -827.45097 -827.45097 -0.0095188064 -0.046530306 -0.040489509 0.058463395 -827.45097 0 1371100 -827.45097 -827.45097 -0.063338613 -0.15721366 0.025410084 -0.058212262 -827.45097 0 1371200 -827.45097 -827.45097 -0.038812194 -0.0073739989 -0.039543852 -0.06951873 -827.45097 0 1371300 -827.45097 -827.45097 -0.0024474038 0.0013118921 -0.0075149599 -0.0011391435 -827.45097 0 1371400 -827.45097 -827.45097 -1.1861883e-05 -6.1065392e-05 1.8451592e-05 7.0281507e-06 -827.45097 0 1371500 -827.45097 -827.45097 -2.4142937e-05 -3.0826542e-05 -1.8851528e-05 -2.2750741e-05 -827.45097 0 1371600 -827.45097 -827.45097 2.8597712e-08 1.4490874e-08 3.4026214e-08 3.7276049e-08 -827.45097 0 1371668 -827.45097 -827.45097 -5.6527113e-08 -5.7531327e-08 -5.4433536e-08 -5.7616475e-08 -827.45097 0 Loop time of 2.17513 on 1 procs for 1568 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 = -827.422497833 -827.450965834 -827.450965834 Force two-norm initial, final = 6.33902 1.19022e-10 Force max component initial, final = 5.87656 6.76253e-11 Final line search alpha, max atom move = 1 6.76253e-11 Iterations, force evaluations = 1568 3136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7537 | 1.7537 | 1.7537 | 0.0 | 80.62 Neigh | 0.14703 | 0.14703 | 0.14703 | 0.0 | 6.76 Comm | 0.07902 | 0.07902 | 0.07902 | 0.0 | 3.63 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.001349 | 0.001349 | 0.001349 | 0.0 | 0.06 Other | | 0.1938 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 159 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 : 1371668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371668 -827.03018 -827.03018 1797.864 -864.73109 981.85041 5276.4728 -827.03018 0 1371700 -827.05845 -827.05845 155.51597 87.784345 263.9271 114.83646 -827.05845 0 1371800 -827.061 -827.061 45.985756 212.61965 187.83419 -262.49657 -827.061 0 1371900 -827.06108 -827.06108 -3.0116866 -15.002651 -0.4439426 6.411534 -827.06108 0 1372000 -827.06109 -827.06109 -7.0372511 -3.8867204 1.1335515 -18.358584 -827.06109 0 1372100 -827.06109 -827.06109 -0.016747487 -0.0011612362 -0.0070130344 -0.042068189 -827.06109 0 1372200 -827.06109 -827.06109 -0.0075812205 0.0088974975 -0.019741458 -0.011899701 -827.06109 0 1372300 -827.06109 -827.06109 -0.001641034 -0.00099875819 -0.0015697159 -0.002354628 -827.06109 0 1372400 -827.06109 -827.06109 4.0231235e-05 0.00011574219 -1.475486e-05 1.9706375e-05 -827.06109 0 1372500 -827.06109 -827.06109 3.0058305e-08 2.7057457e-08 4.3921896e-08 1.9195561e-08 -827.06109 0 1372531 -827.06109 -827.06109 2.9748114e-08 3.190305e-08 1.5648112e-08 4.1693181e-08 -827.06109 0 Loop time of 1.29511 on 1 procs for 863 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 = -827.030175546 -827.06108736 -827.06108736 Force two-norm initial, final = 6.62755 6.50912e-11 Force max component initial, final = 6.19548 4.89522e-11 Final line search alpha, max atom move = 1 4.89522e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96335 | 0.96335 | 0.96335 | 0.0 | 74.38 Neigh | 0.17264 | 0.17264 | 0.17264 | 0.0 | 13.33 Comm | 0.049943 | 0.049943 | 0.049943 | 0.0 | 3.86 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.06 Other | | 0.1083 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 189 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372531 -826.67004 -826.67004 1697.7323 -779.02799 854.87709 5017.3479 -826.67004 0 1372600 -826.69672 -826.69672 -19.193947 25.599702 -83.266303 0.084758396 -826.69672 0 1372700 -826.69739 -826.69739 -6.1124096 17.511557 -94.769774 58.920988 -826.69739 0 1372800 -826.69742 -826.69742 -0.72245386 -4.2103598 -1.5176888 3.5606869 -826.69742 0 1372900 -826.69742 -826.69742 1.4007181 2.8332821 0.24443117 1.1244411 -826.69742 0 1373000 -826.69742 -826.69742 0.56450695 0.57164719 1.8998849 -0.77801122 -826.69742 0 1373100 -826.69742 -826.69742 0.098244033 0.19957114 -0.16314239 0.25830335 -826.69742 0 1373200 -826.69742 -826.69742 0.05994548 0.12564771 0.1020767 -0.04788796 -826.69742 0 1373300 -826.69742 -826.69742 0.0070114047 -0.00083444133 0.0092109281 0.012657727 -826.69742 0 1373400 -826.69742 -826.69742 0.016219372 0.024213325 0.0016389407 0.02280585 -826.69742 0 1373500 -826.69742 -826.69742 0.059890736 0.045525132 0.085899213 0.048247865 -826.69742 0 1373600 -826.69742 -826.69742 0.00035193332 -0.01561107 -0.0067158391 0.023382709 -826.69742 0 1373700 -826.69742 -826.69742 -2.2058385e-05 -4.1308435e-05 -4.7238902e-05 2.2372182e-05 -826.69742 0 1373800 -826.69742 -826.69742 -4.780588e-08 -6.1407127e-08 -4.482987e-08 -3.7180643e-08 -826.69742 0 1373837 -826.69742 -826.69742 -3.2358669e-08 -7.7931069e-08 -3.0068596e-10 -1.8844251e-08 -826.69742 0 Loop time of 1.87567 on 1 procs for 1306 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 = -826.670042966 -826.697423377 -826.697423377 Force two-norm initial, final = 6.2739 1.19441e-10 Force max component initial, final = 5.89326 9.15758e-11 Final line search alpha, max atom move = 1 9.15758e-11 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4587 | 1.4587 | 1.4587 | 0.0 | 77.77 Neigh | 0.18392 | 0.18392 | 0.18392 | 0.0 | 9.81 Comm | 0.070588 | 0.070588 | 0.070588 | 0.0 | 3.76 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.06 Other | | 0.1611 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 201 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373837 -826.36103 -826.36103 1466.824 -643.89532 712.11575 4332.2516 -826.36103 0 1373900 -826.38083 -826.38083 26.629419 21.998024 -13.11411 71.004344 -826.38083 0 1374000 -826.38174 -826.38174 52.565847 101.51701 33.595895 22.584634 -826.38174 0 1374100 -826.38174 -826.38174 -9.4634544 -13.632345 -9.6140114 -5.1440065 -826.38174 0 1374200 -826.38175 -826.38175 0.052477642 1.5535064 -0.58562037 -0.81045314 -826.38175 0 1374300 -826.38175 -826.38175 -0.60575601 -1.0125724 -0.57158689 -0.2331087 -826.38175 0 1374400 -826.38175 -826.38175 0.12747476 0.50390772 -0.20449491 0.083011459 -826.38175 0 1374500 -826.38175 -826.38175 -0.29332285 -0.0086530369 -0.34661827 -0.52469724 -826.38175 0 1374600 -826.38175 -826.38175 0.0077308772 -0.17303332 0.082776199 0.11344975 -826.38175 0 1374700 -826.38175 -826.38175 0.0020398596 0.0012137908 0.0053920595 -0.00048627147 -826.38175 0 1374800 -826.38175 -826.38175 0.00022620443 0.00043535623 -0.00038043088 0.00062368795 -826.38175 0 1374900 -826.38175 -826.38175 1.9971689e-05 1.9986958e-05 2.0016844e-05 1.9911266e-05 -826.38175 0 1374969 -826.38175 -826.38175 3.7019021e-07 3.8415017e-07 2.3674274e-07 4.8967771e-07 -826.38175 0 Loop time of 1.63169 on 1 procs for 1132 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 = -826.361027698 -826.381745804 -826.381745804 Force two-norm initial, final = 5.40979 7.95098e-10 Force max component initial, final = 5.09028 5.75342e-10 Final line search alpha, max atom move = 1 5.75342e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2633 | 1.2633 | 1.2633 | 0.0 | 77.42 Neigh | 0.1656 | 0.1656 | 0.1656 | 0.0 | 10.15 Comm | 0.061174 | 0.061174 | 0.061174 | 0.0 | 3.75 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.06 Other | | 0.1404 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 181 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374969 -826.11241 -826.11241 1193.1215 -501.61429 557.00989 3523.9688 -826.11241 0 1375000 -826.12493 -826.12493 -187.43819 -424.72165 -36.156186 -101.43673 -826.12493 0 1375100 -826.12611 -826.12611 8.2937642 3.3438313 20.504575 1.0328868 -826.12611 0 1375200 -826.12615 -826.12615 -11.829719 -28.299451 13.139835 -20.329542 -826.12615 0 1375300 -826.12615 -826.12615 -3.2625972 -4.0064217 -1.4323281 -4.3490418 -826.12615 0 1375400 -826.12615 -826.12615 -0.41838779 -0.24777856 -0.48598638 -0.52139842 -826.12615 0 1375500 -826.12615 -826.12615 -0.0022180795 0.081154889 0.0095010636 -0.097310191 -826.12615 0 1375600 -826.12615 -826.12615 -0.008458028 0.025809346 -0.016213681 -0.034969749 -826.12615 0 1375700 -826.12615 -826.12615 -0.00012716495 -9.5965533e-05 -0.00018372125 -0.00010180806 -826.12615 0 1375800 -826.12615 -826.12615 -4.288847e-07 -4.3650957e-07 -4.3486555e-07 -4.1527897e-07 -826.12615 0 1375900 -826.12615 -826.12615 1.512442e-08 1.9267107e-08 7.772874e-09 1.8333277e-08 -826.12615 0 1375942 -826.12615 -826.12615 -2.1336642e-08 -3.6464093e-08 -2.2536277e-08 -5.0095573e-09 -826.12615 0 Loop time of 1.44434 on 1 procs for 973 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 = -826.112409118 -826.126154269 -826.126154269 Force two-norm initial, final = 4.39121 5.14041e-11 Force max component initial, final = 4.1418 4.28697e-11 Final line search alpha, max atom move = 1 4.28697e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0892 | 1.0892 | 1.0892 | 0.0 | 75.41 Neigh | 0.1786 | 0.1786 | 0.1786 | 0.0 | 12.37 Comm | 0.055096 | 0.055096 | 0.055096 | 0.0 | 3.81 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.06 Other | | 0.1204 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 195 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 : 1375942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375942 -825.92807 -825.92807 893.05043 -371.25925 412.60121 2637.8093 -825.92807 0 1376000 -825.93558 -825.93558 21.294088 -46.331315 -0.49408334 110.70766 -825.93558 0 1376100 -825.93576 -825.93576 1.3874146 -2.1844694 -6.8965338 13.243247 -825.93576 0 1376200 -825.93576 -825.93576 0.73688424 -4.128491 5.9432686 0.39587519 -825.93576 0 1376300 -825.93577 -825.93577 -0.079787832 0.11875181 -0.29435074 -0.063764566 -825.93577 0 1376400 -825.93577 -825.93577 -0.17092701 -0.23444293 0.14435408 -0.42269217 -825.93577 0 1376500 -825.93577 -825.93577 0.015389271 0.01066487 0.021179569 0.014323374 -825.93577 0 1376515 -825.93577 -825.93577 0.0017748792 0.012101258 -0.0097027317 0.0029261116 -825.93577 0 Loop time of 0.903555 on 1 procs for 573 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 = -825.928067929 -825.935765747 -825.935765747 Force two-norm initial, final = 3.28334 1.8722e-05 Force max component initial, final = 3.10105 1.42296e-05 Final line search alpha, max atom move = 1 1.42296e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64018 | 0.64018 | 0.64018 | 0.0 | 70.85 Neigh | 0.15572 | 0.15572 | 0.15572 | 0.0 | 17.23 Comm | 0.035928 | 0.035928 | 0.035928 | 0.0 | 3.98 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.05 Other | | 0.0711 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 170 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 : 1376515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376515 -825.81009 -825.81009 526.32103 -282.08774 238.79344 1622.2574 -825.81009 0 1376600 -825.81321 -825.81321 19.074681 -36.053454 40.268921 53.008577 -825.81321 0 1376700 -825.81323 -825.81323 -0.88147995 -0.91505773 -0.79774693 -0.93163519 -825.81323 0 1376800 -825.81323 -825.81323 -1.0201588 -1.7740159 -1.0462311 -0.24022942 -825.81323 0 1376900 -825.81323 -825.81323 0.60592438 1.8842219 0.032516816 -0.098965591 -825.81323 0 1377000 -825.81323 -825.81323 0.25879497 0.44574793 0.82036821 -0.48973122 -825.81323 0 1377100 -825.81323 -825.81323 0.061543948 -0.2164113 0.022504182 0.37853896 -825.81323 0 1377200 -825.81323 -825.81323 0.13848866 -0.12898007 0.13534453 0.40910152 -825.81323 0 1377300 -825.81323 -825.81323 0.012104061 0.016482331 0.0080902805 0.011739571 -825.81323 0 1377371 -825.81323 -825.81323 -8.3574249e-05 0.00013800284 -0.0011943584 0.00080563283 -825.81323 0 Loop time of 1.20618 on 1 procs for 856 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 = -825.81008923 -825.813229317 -825.813229317 Force two-norm initial, final = 2.03107 1.864e-06 Force max component initial, final = 1.90752 1.40453e-06 Final line search alpha, max atom move = 1 1.40453e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95485 | 0.95485 | 0.95485 | 0.0 | 79.16 Neigh | 0.099065 | 0.099065 | 0.099065 | 0.0 | 8.21 Comm | 0.044769 | 0.044769 | 0.044769 | 0.0 | 3.71 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Other | | 0.1066 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 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 : 1377371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377371 -825.75874 -825.75874 229.11986 -103.30059 103.25463 687.40556 -825.75874 0 1377400 -825.7593 -825.7593 3.5784147 29.494063 -17.763215 -0.99560391 -825.7593 0 1377500 -825.75935 -825.75935 9.7019939 14.543289 -3.8729451 18.435637 -825.75935 0 1377600 -825.75935 -825.75935 0.18591685 0.43073434 -0.39798999 0.52500619 -825.75935 0 1377700 -825.75935 -825.75935 0.0070413629 0.014267847 -0.02399352 0.030849761 -825.75935 0 1377800 -825.75935 -825.75935 1.6688892e-05 4.2576715e-05 -1.3526774e-05 2.1016735e-05 -825.75935 0 1377900 -825.75935 -825.75935 -9.1072845e-08 -3.3952698e-07 2.9971021e-07 -2.3340177e-07 -825.75935 0 1377989 -825.75935 -825.75935 8.2242917e-08 1.3847822e-07 -4.7252531e-11 1.0829779e-07 -825.75935 0 Loop time of 0.875116 on 1 procs for 618 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.758740515 -825.75934886 -825.75934886 Force two-norm initial, final = 0.860679 2.12086e-10 Force max component initial, final = 0.808376 1.62857e-10 Final line search alpha, max atom move = 1 1.62857e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68901 | 0.68901 | 0.68901 | 0.0 | 78.73 Neigh | 0.075321 | 0.075321 | 0.075321 | 0.0 | 8.61 Comm | 0.032723 | 0.032723 | 0.032723 | 0.0 | 3.74 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.07739 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377989 -825.77357 -825.77357 -78.588506 6.7234139 -33.670351 -208.81858 -825.77357 0 1378000 -825.77361 -825.77361 -8.0118157 33.656345 24.425811 -82.117603 -825.77361 0 1378100 -825.77362 -825.77362 -0.27131512 0.98997316 -1.2207763 -0.58314226 -825.77362 0 1378200 -825.77362 -825.77362 0.24800239 -0.048679318 0.47880887 0.31387762 -825.77362 0 1378300 -825.77362 -825.77362 -0.0013644576 0.02434456 -0.020481481 -0.0079564522 -825.77362 0 1378400 -825.77362 -825.77362 -1.2964602e-05 -0.0057816213 0.0046941886 0.0010485389 -825.77362 0 1378500 -825.77362 -825.77362 1.7148146e-07 -1.7021069e-06 2.0809153e-07 2.0084598e-06 -825.77362 0 1378600 -825.77362 -825.77362 8.982795e-08 1.7098954e-07 -5.423908e-08 1.5273339e-07 -825.77362 0 1378603 -825.77362 -825.77362 -1.9035763e-08 -1.1946819e-08 -2.014937e-08 -2.5011099e-08 -825.77362 0 Loop time of 0.841101 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.773573858 -825.773616753 -825.773616753 Force two-norm initial, final = 0.255999 1.16111e-10 Force max component initial, final = 0.24558 2.94141e-11 Final line search alpha, max atom move = 1 2.94141e-11 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67775 | 0.67775 | 0.67775 | 0.0 | 80.58 Neigh | 0.054666 | 0.054666 | 0.054666 | 0.0 | 6.50 Comm | 0.031291 | 0.031291 | 0.031291 | 0.0 | 3.72 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.06 Other | | 0.07675 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1378603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378603 -825.85507 -825.85507 -321.86475 203.47198 -151.98556 -1017.0807 -825.85507 0 1378700 -825.8564 -825.8564 -1.4847267 -2.3062394 -3.0687134 0.92077255 -825.8564 0 1378800 -825.85641 -825.85641 1.9576017 1.6159069 1.571621 2.6852772 -825.85641 0 1378900 -825.85641 -825.85641 -0.04032179 -0.069896215 0.29099112 -0.34206027 -825.85641 0 1379000 -825.85641 -825.85641 0.0027815165 0.049719347 -0.01521903 -0.026155768 -825.85641 0 1379100 -825.85641 -825.85641 -0.003469346 -0.0038926206 -0.0035489773 -0.00296644 -825.85641 0 1379200 -825.85641 -825.85641 1.270774e-05 -3.2399429e-05 2.2906525e-05 4.7616123e-05 -825.85641 0 1379300 -825.85641 -825.85641 2.2687897e-06 4.2680434e-06 2.2957683e-06 2.4255756e-07 -825.85641 0 1379365 -825.85641 -825.85641 8.7714602e-08 -2.3047727e-07 8.3281404e-07 -3.3919297e-07 -825.85641 0 Loop time of 1.10445 on 1 procs for 762 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 = -825.855074317 -825.856410784 -825.856410784 Force two-norm initial, final = 1.28123 1.13527e-09 Force max component initial, final = 1.19611 9.79343e-10 Final line search alpha, max atom move = 1 9.79343e-10 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87878 | 0.87878 | 0.87878 | 0.0 | 79.57 Neigh | 0.090991 | 0.090991 | 0.090991 | 0.0 | 8.24 Comm | 0.040009 | 0.040009 | 0.040009 | 0.0 | 3.62 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.06 Other | | 0.09386 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 100 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379365 -826.00273 -826.00273 -644.69102 297.42611 -289.37363 -1942.1256 -826.00273 0 1379400 -826.00703 -826.00703 4.6361773 13.896506 27.845438 -27.833412 -826.00703 0 1379500 -826.0073 -826.0073 5.1224239 8.6345885 -1.6190974 8.3517806 -826.0073 0 1379600 -826.0073 -826.0073 1.5007393 1.2149664 1.3345169 1.9527347 -826.0073 0 1379700 -826.0073 -826.0073 -3.7231282 -3.9022751 -5.0224753 -2.2446343 -826.0073 0 1379800 -826.0073 -826.0073 0.53168517 0.60247605 0.15316832 0.83941114 -826.0073 0 1379900 -826.0073 -826.0073 -0.05198048 -0.063550066 -0.041214971 -0.051176404 -826.0073 0 1380000 -826.0073 -826.0073 0.017503977 0.043142114 0.099010826 -0.089641009 -826.0073 0 1380100 -826.0073 -826.0073 -0.00083509779 -0.0042278078 0.0024837799 -0.00076126552 -826.0073 0 1380200 -826.0073 -826.0073 -7.1377545e-07 -3.3699163e-06 3.0468591e-06 -1.8182692e-06 -826.0073 0 1380238 -826.0073 -826.0073 -1.5647416e-06 2.2151761e-06 2.5401499e-05 -3.23109e-05 -826.0073 0 Loop time of 1.22463 on 1 procs for 873 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 = -826.00273412 -826.007299299 -826.007299299 Force two-norm initial, final = 2.41933 4.85685e-08 Force max component initial, final = 2.28381 3.79958e-08 Final line search alpha, max atom move = 1 3.79958e-08 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96415 | 0.96415 | 0.96415 | 0.0 | 78.73 Neigh | 0.10599 | 0.10599 | 0.10599 | 0.0 | 8.65 Comm | 0.045902 | 0.045902 | 0.045902 | 0.0 | 3.75 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.06 Other | | 0.1077 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380238 -826.21569 -826.21569 -917.64439 387.05366 -405.00047 -2734.9864 -826.21569 0 1380300 -826.22477 -826.22477 -85.99263 -169.17855 -98.196772 9.3974352 -826.22477 0 1380400 -826.22501 -826.22501 0.44400441 35.590616 -28.366428 -5.8921756 -826.22501 0 1380500 -826.22502 -826.22502 0.98634522 1.2523234 -3.0300469 4.7367591 -826.22502 0 1380600 -826.22502 -826.22502 -0.2164826 -0.28862019 -0.30827094 -0.052556668 -826.22502 0 1380700 -826.22502 -826.22502 0.24868951 0.13961928 0.58590274 0.020546524 -826.22502 0 1380800 -826.22502 -826.22502 0.12245323 0.15817514 0.00066824607 0.20851631 -826.22502 0 1380900 -826.22502 -826.22502 0.053599438 0.076111932 0.036029792 0.048656591 -826.22502 0 1381000 -826.22502 -826.22502 -0.02732022 -0.050152235 -0.010393438 -0.021414987 -826.22502 0 1381100 -826.22502 -826.22502 -0.0039510377 0.0076287176 -0.022848197 0.0033663667 -826.22502 0 1381137 -826.22502 -826.22502 0.0054956253 0.0055625284 0.0031473359 0.0077770116 -826.22502 0 Loop time of 1.32603 on 1 procs for 899 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 = -826.215687377 -826.225017808 -826.225017808 Force two-norm initial, final = 3.40336 1.22159e-05 Force max component initial, final = 3.21569 9.14402e-06 Final line search alpha, max atom move = 1 9.14402e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9916 | 0.9916 | 0.9916 | 0.0 | 74.78 Neigh | 0.17091 | 0.17091 | 0.17091 | 0.0 | 12.89 Comm | 0.051385 | 0.051385 | 0.051385 | 0.0 | 3.88 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.06 Other | | 0.1112 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 188 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381137 -826.49118 -826.49118 -1166.2771 505.08449 -528.38979 -3475.5261 -826.49118 0 1381200 -826.50606 -826.50606 105.53678 41.334562 50.559643 224.71613 -826.50606 0 1381300 -826.50645 -826.50645 15.360901 66.929075 -30.536213 9.6898425 -826.50645 0 1381400 -826.50647 -826.50647 -0.25380177 -9.4302052 6.5974967 2.0713032 -826.50647 0 1381500 -826.50647 -826.50647 0.45600945 -0.54649895 -1.1732827 3.08781 -826.50647 0 1381600 -826.50647 -826.50647 0.020051995 0.019115947 0.026377041 0.014662998 -826.50647 0 1381700 -826.50647 -826.50647 0.00021177247 0.00060805862 -0.00014374706 0.00017100583 -826.50647 0 1381800 -826.50647 -826.50647 1.4818326e-05 0.00015044186 -0.0001229599 1.6973018e-05 -826.50647 0 1381896 -826.50647 -826.50647 3.1167387e-07 5.8731476e-07 1.5178207e-07 1.9592477e-07 -826.50647 0 Loop time of 1.126 on 1 procs for 759 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.491177134 -826.506473147 -826.506473147 Force two-norm initial, final = 4.32889 1.43637e-09 Force max component initial, final = 4.08552 6.90173e-10 Final line search alpha, max atom move = 1 6.90173e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83614 | 0.83614 | 0.83614 | 0.0 | 74.26 Neigh | 0.15164 | 0.15164 | 0.15164 | 0.0 | 13.47 Comm | 0.043732 | 0.043732 | 0.043732 | 0.0 | 3.88 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.09373 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 166 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 : 1381896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381896 -826.82254 -826.82254 -1380.259 615.30916 -670.30424 -4085.7818 -826.82254 0 1381900 -826.83419 -826.83419 -24.34014 780.38604 2967.7961 -3821.2025 -826.83419 0 1382000 -826.84392 -826.84392 65.728566 87.886492 -154.90088 264.20009 -826.84392 0 1382100 -826.8441 -826.8441 3.1959915 0.82050372 4.6956129 4.0718578 -826.8441 0 1382200 -826.84411 -826.84411 -2.504824 -0.94571414 -3.5057256 -3.0630322 -826.84411 0 1382300 -826.84411 -826.84411 0.10547362 0.015580133 0.11450648 0.18633426 -826.84411 0 1382400 -826.84411 -826.84411 0.23602869 0.18954478 0.27283489 0.24570641 -826.84411 0 1382500 -826.84411 -826.84411 0.38840507 0.31664412 0.40151186 0.44705924 -826.84411 0 1382600 -826.84411 -826.84411 0.02725934 0.31378835 -0.44603554 0.21402521 -826.84411 0 1382700 -826.84411 -826.84411 0.00058579184 0.0008266081 0.00034036239 0.00059040502 -826.84411 0 1382772 -826.84411 -826.84411 -7.2000852e-06 1.8976171e-06 -3.8208872e-05 1.4710999e-05 -826.84411 0 Loop time of 1.379 on 1 procs for 876 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 = -826.822542838 -826.844112861 -826.844112861 Force two-norm initial, final = 5.10195 4.88113e-08 Force max component initial, final = 4.80159 4.48908e-08 Final line search alpha, max atom move = 1 4.48908e-08 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0385 | 1.0385 | 1.0385 | 0.0 | 75.31 Neigh | 0.17982 | 0.17982 | 0.17982 | 0.0 | 13.04 Comm | 0.050916 | 0.050916 | 0.050916 | 0.0 | 3.69 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.05 Other | | 0.1089 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 198 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382772 -827.19589 -827.19589 -1555.0095 689.71368 -789.57725 -4565.1648 -827.19589 0 1382800 -827.22012 -827.22012 -251.78004 67.577349 -173.38122 -649.53623 -827.22012 0 1382900 -827.22257 -827.22257 -82.608439 -94.135623 -44.830687 -108.85901 -827.22257 0 1383000 -827.2227 -827.2227 4.9750412 10.322014 -9.21463 13.817739 -827.2227 0 1383100 -827.2227 -827.2227 1.5236615 1.3014859 1.6595262 1.6099723 -827.2227 0 1383200 -827.2227 -827.2227 0.039526048 -0.073951538 0.23681612 -0.044286434 -827.2227 0 1383300 -827.2227 -827.2227 1.6442e-05 1.1212717e-05 0.00011334355 -7.5230267e-05 -827.2227 0 1383400 -827.2227 -827.2227 6.2038871e-07 -1.8998961e-05 5.3137226e-06 1.5546405e-05 -827.2227 0 1383500 -827.2227 -827.2227 4.261698e-09 -5.8373971e-07 6.14135e-07 -1.7610197e-08 -827.2227 0 1383548 -827.2227 -827.2227 3.4994529e-08 5.0077955e-08 3.0037416e-08 2.4868217e-08 -827.2227 0 Loop time of 1.19869 on 1 procs for 776 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 = -827.195887476 -827.222704831 -827.222704831 Force two-norm initial, final = 5.70378 1.07485e-10 Force max component initial, final = 5.36327 5.8806e-11 Final line search alpha, max atom move = 1 5.8806e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86111 | 0.86111 | 0.86111 | 0.0 | 71.84 Neigh | 0.18369 | 0.18369 | 0.18369 | 0.0 | 15.32 Comm | 0.046892 | 0.046892 | 0.046892 | 0.0 | 3.91 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.06 Other | | 0.1062 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 201 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383548 -827.58584 -827.58584 -1550.7478 786.02354 -877.74706 -4560.52 -827.58584 0 1383600 -827.6127 -827.6127 -33.221422 -45.675489 -36.483295 -17.505484 -827.6127 0 1383700 -827.61375 -827.61375 0.9475351 -6.9166327 16.814645 -7.0554066 -827.61375 0 1383800 -827.61376 -827.61376 -0.71225586 9.6714005 -7.4796707 -4.3284973 -827.61376 0 1383900 -827.61376 -827.61376 0.62120526 -0.2849527 1.621648 0.52692046 -827.61376 0 1384000 -827.61376 -827.61376 0.13039843 0.14491981 0.088856777 0.1574187 -827.61376 0 1384059 -827.61376 -827.61376 0.029201415 0.037263989 0.077969882 -0.027629625 -827.61376 0 Loop time of 0.821165 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.585842306 -827.613758748 -827.613758748 Force two-norm initial, final = 5.74165 0.000190183 Force max component initial, final = 5.35596 9.15458e-05 Final line search alpha, max atom move = 1 9.15458e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56326 | 0.56326 | 0.56326 | 0.0 | 68.59 Neigh | 0.15929 | 0.15929 | 0.15929 | 0.0 | 19.40 Comm | 0.033657 | 0.033657 | 0.033657 | 0.0 | 4.10 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.05 Other | | 0.06443 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 174 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 : 1384059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384059 -827.94627 -827.94627 -1402.6146 843.43682 -927.89067 -4123.39 -827.94627 0 1384100 -827.96781 -827.96781 -130.30571 -156.29583 -8.9219922 -225.69932 -827.96781 0 1384200 -827.96956 -827.96956 2.1446187 7.0158629 4.8829047 -5.4649114 -827.96956 0 1384300 -827.9696 -827.9696 -1.657452 -2.8907339 -0.23175426 -1.8498679 -827.9696 0 1384400 -827.9696 -827.9696 -0.97766781 -2.0143431 -2.7367887 1.8181283 -827.9696 0 1384500 -827.9696 -827.9696 -1.9100255 -2.4995695 -0.91200148 -2.3185055 -827.9696 0 1384600 -827.9696 -827.9696 0.00195914 -0.012980139 -0.027024032 0.04588159 -827.9696 0 1384700 -827.9696 -827.9696 -0.00010109452 7.9468453e-05 -0.00022601082 -0.0001567412 -827.9696 0 1384800 -827.9696 -827.9696 -6.7469849e-05 -2.891281e-05 -0.00010459651 -6.8900231e-05 -827.9696 0 1384900 -827.9696 -827.9696 -8.3418264e-09 -6.8759653e-09 -3.4958317e-09 -1.4653682e-08 -827.9696 0 1384942 -827.9696 -827.9696 -7.8652748e-09 -9.083983e-09 -1.1473576e-10 -1.4397106e-08 -827.9696 0 Loop time of 1.26218 on 1 procs for 883 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 = -827.946273311 -827.969604169 -827.969604169 Force two-norm initial, final = 5.25122 2.24634e-11 Force max component initial, final = 4.84094 1.69036e-11 Final line search alpha, max atom move = 1 1.69036e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9755 | 0.9755 | 0.9755 | 0.0 | 77.29 Neigh | 0.12682 | 0.12682 | 0.12682 | 0.0 | 10.05 Comm | 0.048224 | 0.048224 | 0.048224 | 0.0 | 3.82 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.06 Other | | 0.1107 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 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 : 1384942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384942 -828.21215 -828.21215 -1013.2233 856.4777 -912.32928 -2983.8183 -828.21215 0 1385000 -828.22386 -828.22386 9.7745798 -84.249763 32.47262 81.100882 -828.22386 0 1385100 -828.22424 -828.22424 -17.843515 -3.668325 -22.797097 -27.065123 -828.22424 0 1385200 -828.22427 -828.22427 -0.35569708 0.5008593 -3.0935298 1.5255792 -828.22427 0 1385300 -828.22427 -828.22427 -0.14349751 0.034084952 -0.34121372 -0.12336375 -828.22427 0 1385400 -828.22427 -828.22427 -0.094936105 -0.090091798 -0.059053989 -0.13566253 -828.22427 0 1385500 -828.22427 -828.22427 -7.1115304e-08 -7.6742663e-05 4.6004914e-05 3.0524402e-05 -828.22427 0 1385600 -828.22427 -828.22427 1.7079863e-06 1.908616e-06 1.2785569e-06 1.936786e-06 -828.22427 0 1385700 -828.22427 -828.22427 -4.6915234e-08 -7.0794876e-08 -2.7115756e-07 2.0120674e-07 -828.22427 0 1385775 -828.22427 -828.22427 -9.7113386e-09 -3.5147174e-08 -6.5974711e-09 1.261063e-08 -828.22427 0 Loop time of 1.19264 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.212147263 -828.224266738 -828.224266738 Force two-norm initial, final = 3.9336 5.12972e-11 Force max component initial, final = 3.50199 4.12351e-11 Final line search alpha, max atom move = 1 4.12351e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91688 | 0.91688 | 0.91688 | 0.0 | 76.88 Neigh | 0.1267 | 0.1267 | 0.1267 | 0.0 | 10.62 Comm | 0.045495 | 0.045495 | 0.045495 | 0.0 | 3.81 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.06 Other | | 0.1027 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 140 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 : 1385775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385775 -828.30508 -828.30508 -322.82637 842.3547 -791.64737 -1019.1864 -828.30508 0 1385800 -828.3064 -828.3064 -13.437739 -7.9026609 9.218754 -41.629309 -828.3064 0 1385900 -828.30657 -828.30657 1.1103995 3.5519412 0.53781263 -0.75855525 -828.30657 0 1386000 -828.30657 -828.30657 -0.76587224 -1.8531361 -0.62867245 0.18419183 -828.30657 0 1386100 -828.30657 -828.30657 1.0560825 0.57102071 1.3229688 1.274258 -828.30657 0 1386200 -828.30657 -828.30657 -0.10846594 -0.10709971 -0.14875041 -0.069547704 -828.30657 0 1386300 -828.30657 -828.30657 -0.0039366434 -0.0048441089 -0.0036205772 -0.0033452442 -828.30657 0 1386400 -828.30657 -828.30657 -0.0006336045 -0.0030481694 0.0033434589 -0.002196103 -828.30657 0 1386433 -828.30657 -828.30657 0.00087675209 0.0011370031 0.0016780419 -0.00018478867 -828.30657 0 Loop time of 0.92539 on 1 procs for 658 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 = -828.305078013 -828.306572208 -828.306572208 Force two-norm initial, final = 1.84254 2.65565e-06 Force max component initial, final = 1.19593 1.96914e-06 Final line search alpha, max atom move = 1 1.96914e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72451 | 0.72451 | 0.72451 | 0.0 | 78.29 Neigh | 0.084167 | 0.084167 | 0.084167 | 0.0 | 9.10 Comm | 0.034933 | 0.034933 | 0.034933 | 0.0 | 3.77 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.05 Other | | 0.08113 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 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 : 1386433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386433 -828.17045 -828.17045 588.0355 754.07786 -593.57261 1603.6012 -828.17045 0 1386500 -828.17355 -828.17355 -14.123069 -0.64706276 6.3424479 -48.064591 -828.17355 0 1386600 -828.17364 -828.17364 -1.1529279 -1.2869803 -1.4460947 -0.72570864 -828.17364 0 1386700 -828.17364 -828.17364 2.7338834 4.0710804 1.8063221 2.3242476 -828.17364 0 1386800 -828.17364 -828.17364 -0.071809138 -0.10961195 -0.31296004 0.20714458 -828.17364 0 1386900 -828.17364 -828.17364 -0.002148012 0.0044349905 0.0075268006 -0.018405827 -828.17364 0 1387000 -828.17364 -828.17364 -0.045305327 -0.064252694 -0.021587631 -0.050075656 -828.17364 0 1387100 -828.17364 -828.17364 -0.00048270616 -0.0033974061 -0.00091632126 0.0028656088 -828.17364 0 1387200 -828.17364 -828.17364 -0.0020220944 -0.0022327052 -0.0018564838 -0.0019770941 -828.17364 0 1387300 -828.17364 -828.17364 -2.8522206e-08 -8.0313911e-08 -1.4150929e-07 1.3625659e-07 -828.17364 0 1387340 -828.17364 -828.17364 -8.2644285e-08 -1.3645946e-07 -2.5482272e-07 1.4334933e-07 -828.17364 0 Loop time of 1.26701 on 1 procs for 907 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 = -828.170450281 -828.173641726 -828.173641726 Force two-norm initial, final = 2.26062 3.8935e-10 Force max component initial, final = 1.88158 2.99051e-10 Final line search alpha, max atom move = 1 2.99051e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1 | 1 | 1 | 0.0 | 78.93 Neigh | 0.10708 | 0.10708 | 0.10708 | 0.0 | 8.45 Comm | 0.047564 | 0.047564 | 0.047564 | 0.0 | 3.75 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.1114 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387340 -827.81659 -827.81659 1491.6957 535.97388 -339.49622 4278.6095 -827.81659 0 1387400 -827.83712 -827.83712 -1.5684438 20.335326 -11.16251 -13.878147 -827.83712 0 1387500 -827.83813 -827.83813 -7.748116 -9.8378632 -4.9330999 -8.4733849 -827.83813 0 1387600 -827.83813 -827.83813 -1.4969651 -3.9136896 3.8956301 -4.4728358 -827.83813 0 1387700 -827.83813 -827.83813 -0.1567323 -0.050082135 0.056101395 -0.47621615 -827.83813 0 1387800 -827.83813 -827.83813 0.025490541 0.034817904 -0.015638792 0.05729251 -827.83813 0 1387900 -827.83813 -827.83813 0.020570461 0.014027731 0.021207946 0.026475707 -827.83813 0 1388000 -827.83813 -827.83813 0.00023331495 0.0006356549 0.00082422979 -0.00075993986 -827.83813 0 1388100 -827.83813 -827.83813 2.8402473e-05 2.3894438e-05 2.9847916e-05 3.1465065e-05 -827.83813 0 1388200 -827.83813 -827.83813 -1.7028368e-08 -7.0192432e-08 2.2576621e-08 -3.4692918e-09 -827.83813 0 1388289 -827.83813 -827.83813 -2.8262393e-08 5.9803812e-08 -1.2183104e-07 -2.2759953e-08 -827.83813 0 Loop time of 1.36568 on 1 procs for 949 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 = -827.816590764 -827.838133808 -827.838133808 Force two-norm initial, final = 5.28649 1.72421e-10 Force max component initial, final = 5.02083 1.43009e-10 Final line search alpha, max atom move = 1 1.43009e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 76.60 Neigh | 0.14926 | 0.14926 | 0.14926 | 0.0 | 10.93 Comm | 0.052138 | 0.052138 | 0.052138 | 0.0 | 3.82 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.06 Other | | 0.1172 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388289 -827.31467 -827.31467 2211.3235 299.60583 -69.325506 6403.69 -827.31467 0 1388300 -827.35172 -827.35172 -84.382993 204.80376 -443.15963 -14.793102 -827.35172 0 1388400 -827.36055 -827.36055 -2.4069121 12.299014 1.6617773 -21.181527 -827.36055 0 1388500 -827.36061 -827.36061 -0.94761746 -1.6280072 -3.0828089 1.8679638 -827.36061 0 1388600 -827.36061 -827.36061 -1.5493821 7.5043358 -1.2565072 -10.895975 -827.36061 0 1388700 -827.36061 -827.36061 -1.5874108 -0.90989179 -1.9654527 -1.886888 -827.36061 0 1388800 -827.36061 -827.36061 -0.017987556 0.15605864 -0.27451255 0.06449124 -827.36061 0 1388900 -827.36061 -827.36061 0.00043044818 -0.00066076088 -0.0012050693 0.0031571748 -827.36061 0 1388914 -827.36061 -827.36061 0.0090719081 0.0029932129 0.030446356 -0.0062238446 -827.36061 0 Loop time of 0.973837 on 1 procs for 625 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 = -827.314673365 -827.360614967 -827.360614967 Force two-norm initial, final = 7.83842 3.9703e-05 Force max component initial, final = 7.51662 3.5752e-05 Final line search alpha, max atom move = 1 3.5752e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68969 | 0.68969 | 0.68969 | 0.0 | 70.82 Neigh | 0.16657 | 0.16657 | 0.16657 | 0.0 | 17.10 Comm | 0.039039 | 0.039039 | 0.039039 | 0.0 | 4.01 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00051427 | 0.00051427 | 0.00051427 | 0.0 | 0.05 Other | | 0.07785 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 184 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 : 1388914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388914 -826.7546 -826.7546 2544.5018 -29.740706 98.246599 7564.9995 -826.7546 0 1389000 -826.81576 -826.81576 9.1112964 140.38274 -45.74918 -67.299666 -826.81576 0 1389100 -826.81624 -826.81624 -2.2032236 -10.983294 -1.5173054 5.8909289 -826.81624 0 1389200 -826.81628 -826.81628 -1.6211655 -2.0565721 -2.6294816 -0.17744284 -826.81628 0 1389300 -826.81628 -826.81628 -4.97436 -8.2529079 -9.4826925 2.8125206 -826.81628 0 1389400 -826.81628 -826.81628 0.12164651 -0.10412788 0.31871636 0.15035105 -826.81628 0 1389500 -826.81628 -826.81628 -0.0066148558 -0.013903332 0.071861015 -0.077802251 -826.81628 0 1389600 -826.81628 -826.81628 0.0055462803 0.014214843 0.0045347526 -0.0021107547 -826.81628 0 1389700 -826.81628 -826.81628 -0.00010101392 -0.00010019852 -0.00011334089 -8.9502338e-05 -826.81628 0 1389800 -826.81628 -826.81628 -7.798083e-07 -4.9997281e-07 -1.2473722e-06 -5.9207987e-07 -826.81628 0 1389881 -826.81628 -826.81628 3.2301413e-08 4.5950285e-08 2.5342565e-08 2.561139e-08 -826.81628 0 Loop time of 1.36985 on 1 procs for 967 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 = -826.754599229 -826.816282523 -826.816282523 Force two-norm initial, final = 9.24846 7.6392e-11 Force max component initial, final = 8.88344 5.39918e-11 Final line search alpha, max atom move = 1 5.39918e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0647 | 1.0647 | 1.0647 | 0.0 | 77.72 Neigh | 0.13285 | 0.13285 | 0.13285 | 0.0 | 9.70 Comm | 0.052083 | 0.052083 | 0.052083 | 0.0 | 3.80 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1193 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 147 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389881 -826.2006 -826.2006 2641.7167 -191.8203 195.0893 7921.881 -826.2006 0 1389900 -826.25815 -826.25815 270.10195 381.88826 287.15107 141.26651 -826.25815 0 1390000 -826.26576 -826.26576 38.729199 47.415021 36.043723 32.728854 -826.26576 0 1390100 -826.26605 -826.26605 23.83493 -19.942544 49.285758 42.161575 -826.26605 0 1390200 -826.26606 -826.26606 -2.4605255 -0.51327546 -2.8696459 -3.9986552 -826.26606 0 1390300 -826.26607 -826.26607 -1.1843387 -0.69625886 -1.8209157 -1.0358417 -826.26607 0 1390400 -826.26607 -826.26607 -0.098283479 -0.028246366 0.099947444 -0.36655152 -826.26607 0 1390500 -826.26607 -826.26607 -0.0041830721 -0.0035154736 -0.0073565717 -0.0016771709 -826.26607 0 1390600 -826.26607 -826.26607 -0.0002560135 -0.00028977904 -8.1525946e-05 -0.00039673552 -826.26607 0 1390700 -826.26607 -826.26607 -3.0324482e-08 -9.2148915e-06 1.2810132e-05 -3.6862138e-06 -826.26607 0 1390752 -826.26607 -826.26607 1.0064901e-07 6.5144771e-08 1.4818341e-07 8.8618846e-08 -826.26607 0 Loop time of 1.3249 on 1 procs for 871 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 = -826.200604017 -826.266065828 -826.266065828 Force two-norm initial, final = 9.68103 2.20632e-10 Force max component initial, final = 9.30705 1.74173e-10 Final line search alpha, max atom move = 1 1.74173e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9672 | 0.9672 | 0.9672 | 0.0 | 73.00 Neigh | 0.19509 | 0.19509 | 0.19509 | 0.0 | 14.72 Comm | 0.05226 | 0.05226 | 0.05226 | 0.0 | 3.94 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.06 Other | | 0.1094 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 214 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390752 -825.68858 -825.68858 2506.3898 -337.26171 233.6917 7622.7393 -825.68858 0 1390800 -825.74605 -825.74605 106.7079 208.80807 95.400239 15.915404 -825.74605 0 1390900 -825.74818 -825.74818 -113.08855 -114.18383 -96.916179 -128.16564 -825.74818 0 1391000 -825.74833 -825.74833 6.2434568 5.6415201 5.9289325 7.1599177 -825.74833 0 1391100 -825.74834 -825.74834 4.288136 23.272674 -1.3953438 -9.0129224 -825.74834 0 1391200 -825.74834 -825.74834 0.2059198 0.77621356 -0.40060436 0.24215021 -825.74834 0 1391300 -825.74834 -825.74834 0.039149593 0.10421805 0.02771942 -0.01448869 -825.74834 0 1391400 -825.74834 -825.74834 0.1528638 0.22396671 0.13766187 0.096962825 -825.74834 0 1391438 -825.74834 -825.74834 -0.072744153 -0.13371441 -0.1463076 0.061789548 -825.74834 0 Loop time of 1.09016 on 1 procs for 686 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 = -825.688582355 -825.748341686 -825.748341686 Force two-norm initial, final = 9.3176 0.000406992 Force max component initial, final = 8.96022 0.000172056 Final line search alpha, max atom move = 1 0.000172056 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76448 | 0.76448 | 0.76448 | 0.0 | 70.13 Neigh | 0.19355 | 0.19355 | 0.19355 | 0.0 | 17.75 Comm | 0.044131 | 0.044131 | 0.044131 | 0.0 | 4.05 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.06 Other | | 0.08726 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 210 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391438 -825.9315 -825.9315 -806.58709 -172.61758 223.23527 -2470.379 -825.9315 0 1391500 -825.9387 -825.9387 82.153608 -31.365311 282.51764 -4.6915059 -825.9387 0 1391600 -825.93898 -825.93898 -1.9450606 -7.8040912 7.1625708 -5.1936613 -825.93898 0 1391700 -825.93898 -825.93898 -2.8819108 -3.5707876 -2.5986114 -2.4763333 -825.93898 0 1391800 -825.93898 -825.93898 -0.011133116 -0.2208592 0.082810228 0.10464962 -825.93898 0 1391895 -825.93898 -825.93898 0.0030179094 0.0098619717 -0.018071512 0.017263268 -825.93898 0 Loop time of 0.720381 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.931504822 -825.938980102 -825.938980102 Force two-norm initial, final = 3.0326 5.34259e-05 Force max component initial, final = 2.9053 2.12486e-05 Final line search alpha, max atom move = 1 2.12486e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50554 | 0.50554 | 0.50554 | 0.0 | 70.18 Neigh | 0.1277 | 0.1277 | 0.1277 | 0.0 | 17.73 Comm | 0.029228 | 0.029228 | 0.029228 | 0.0 | 4.06 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.05 Other | | 0.05746 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 140 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 : 1391895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391895 -825.42962 -825.42962 2244.7503 -451.13166 288.11604 6897.2665 -825.42962 0 1391900 -825.45921 -825.45921 -4747.247 -4723.7413 -3954.5543 -5563.4453 -825.45921 0 1392000 -825.47793 -825.47793 -16.848829 -54.20495 -8.6384648 12.296927 -825.47793 0 1392100 -825.478 -825.478 0.90006232 1.562377 0.19027335 0.94753661 -825.478 0 1392200 -825.478 -825.478 -2.1202871 0.36382445 4.4463661 -11.171052 -825.478 0 1392300 -825.478 -825.478 -0.23471202 3.8097785 -1.6996666 -2.8142479 -825.478 0 1392400 -825.478 -825.478 0.50003779 0.67961816 0.69670759 0.1237876 -825.478 0 1392500 -825.478 -825.478 -0.014051891 0.3909405 -0.0075327745 -0.4255634 -825.478 0 1392591 -825.478 -825.478 0.094059351 0.026728235 0.17755191 0.07789791 -825.478 0 Loop time of 1.05006 on 1 procs for 696 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.429621511 -825.47800367 -825.47800367 Force two-norm initial, final = 8.43494 0.000242078 Force max component initial, final = 8.11004 0.000208858 Final line search alpha, max atom move = 1 0.000208858 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77058 | 0.77058 | 0.77058 | 0.0 | 73.38 Neigh | 0.15134 | 0.15134 | 0.15134 | 0.0 | 14.41 Comm | 0.041258 | 0.041258 | 0.041258 | 0.0 | 3.93 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.06 Other | | 0.08614 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 166 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 : 1392591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392591 -825.04077 -825.04077 1971.759 -440.00591 286.15237 6069.1306 -825.04077 0 1392600 -825.06866 -825.06866 -466.36722 1398.2599 -4353.5999 1556.2383 -825.06866 0 1392700 -825.07812 -825.07812 -66.036523 -68.566643 -68.884002 -60.658925 -825.07812 0 1392800 -825.07829 -825.07829 -10.295134 -7.2385024 -12.659821 -10.987077 -825.07829 0 1392900 -825.07829 -825.07829 -1.5291449 1.8924748 -1.9208441 -4.5590656 -825.07829 0 1393000 -825.07829 -825.07829 -0.81357541 -0.045146718 -2.2081428 -0.18743668 -825.07829 0 1393100 -825.07829 -825.07829 0.060399728 0.32134562 -0.06491941 -0.075227021 -825.07829 0 1393200 -825.07829 -825.07829 -0.027428593 -0.35068439 0.18083508 0.087563538 -825.07829 0 1393300 -825.07829 -825.07829 0.026774705 -0.11362719 0.14953611 0.044415193 -825.07829 0 1393400 -825.07829 -825.07829 -0.00033085041 0.0011541837 0.0057113206 -0.0078580556 -825.07829 0 1393500 -825.07829 -825.07829 6.7014464e-07 1.0421121e-07 -3.4889669e-07 2.2551194e-06 -825.07829 0 1393600 -825.07829 -825.07829 1.6619647e-07 6.2058527e-08 1.9068843e-07 2.4584246e-07 -825.07829 0 1393626 -825.07829 -825.07829 1.2276684e-07 1.3473071e-07 7.5319848e-08 1.5824997e-07 -825.07829 0 Loop time of 1.48378 on 1 procs for 1035 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 = -825.040772735 -825.078294031 -825.078294031 Force two-norm initial, final = 7.42419 2.60967e-10 Force max component initial, final = 7.13962 1.8616e-10 Final line search alpha, max atom move = 1 1.8616e-10 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1459 | 1.1459 | 1.1459 | 0.0 | 77.23 Neigh | 0.1529 | 0.1529 | 0.1529 | 0.0 | 10.30 Comm | 0.056304 | 0.056304 | 0.056304 | 0.0 | 3.79 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.06 Other | | 0.1276 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 167 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393626 -824.71741 -824.71741 1607.2824 -456.8771 242.55906 5036.1652 -824.71741 0 1393700 -824.74333 -824.74333 -8.874787 14.896442 21.868339 -63.389142 -824.74333 0 1393800 -824.74398 -824.74398 -3.4928085 -4.5475516 -8.1715112 2.2406373 -824.74398 0 1393900 -824.74398 -824.74398 0.75812247 1.7415839 -0.19492319 0.7277067 -824.74398 0 1394000 -824.74398 -824.74398 0.83788783 1.608614 0.0069477247 0.89810173 -824.74398 0 1394100 -824.74398 -824.74398 -0.17133967 -0.13335572 -0.21675217 -0.16391112 -824.74398 0 1394200 -824.74398 -824.74398 -0.00031637058 -0.0031344222 -0.0029545968 0.0051399073 -824.74398 0 1394300 -824.74398 -824.74398 -2.48012e-05 -0.00011277918 -9.6211838e-05 0.00013458742 -824.74398 0 1394400 -824.74398 -824.74398 4.2783699e-07 -3.80725e-07 4.2293819e-07 1.2412978e-06 -824.74398 0 1394435 -824.74398 -824.74398 9.5844508e-08 1.315945e-07 1.8011747e-07 -2.4178446e-08 -824.74398 0 Loop time of 1.19289 on 1 procs for 809 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 = -824.717405399 -824.743982544 -824.743982544 Force two-norm initial, final = 6.17345 3.46373e-10 Force max component initial, final = 5.92698 2.12045e-10 Final line search alpha, max atom move = 1 2.12045e-10 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89518 | 0.89518 | 0.89518 | 0.0 | 75.04 Neigh | 0.15093 | 0.15093 | 0.15093 | 0.0 | 12.65 Comm | 0.045949 | 0.045949 | 0.045949 | 0.0 | 3.85 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.06 Other | | 0.09996 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 166 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394435 -824.45801 -824.45801 1307.3234 -377.97641 213.33462 4086.612 -824.45801 0 1394500 -824.47504 -824.47504 -99.314373 -71.836471 -157.7614 -68.345253 -824.47504 0 1394600 -824.47553 -824.47553 102.43397 91.20573 96.472223 119.62394 -824.47553 0 1394700 -824.47554 -824.47554 -3.1280901 -7.0283725 -1.279222 -1.0766757 -824.47554 0 1394800 -824.47554 -824.47554 -0.93968979 -1.3197716 -0.94232421 -0.55697355 -824.47554 0 1394900 -824.47554 -824.47554 0.034623418 0.11228075 -0.2058821 0.1974716 -824.47554 0 1395000 -824.47554 -824.47554 0.46504433 -0.1671013 0.98066706 0.58156722 -824.47554 0 1395100 -824.47554 -824.47554 0.15748956 0.085575732 0.1767513 0.21014164 -824.47554 0 1395200 -824.47554 -824.47554 -0.0013184178 -0.0011420982 0.001367445 -0.0041806002 -824.47554 0 1395300 -824.47554 -824.47554 -0.0023784299 -0.0031845563 -0.0016184407 -0.0023322927 -824.47554 0 1395400 -824.47554 -824.47554 -1.2710552e-06 -2.3801843e-06 1.4541196e-06 -2.8871008e-06 -824.47554 0 1395500 -824.47554 -824.47554 7.6279614e-08 2.9935727e-08 1.6250742e-07 3.6395698e-08 -824.47554 0 1395553 -824.47554 -824.47554 2.0857482e-09 1.71534e-09 6.6170515e-10 3.8801996e-09 -824.47554 0 Loop time of 1.57489 on 1 procs for 1118 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 = -824.458005888 -824.475540885 -824.475540885 Force two-norm initial, final = 5.00793 9.58708e-12 Force max component initial, final = 4.81119 4.56818e-12 Final line search alpha, max atom move = 1 4.56818e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.237 | 1.237 | 1.237 | 0.0 | 78.54 Neigh | 0.13976 | 0.13976 | 0.13976 | 0.0 | 8.87 Comm | 0.059003 | 0.059003 | 0.059003 | 0.0 | 3.75 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.06 Other | | 0.1379 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395553 -824.26162 -824.26162 972.21599 -310.65714 140.11932 3087.1858 -824.26162 0 1395600 -824.27138 -824.27138 -175.44031 -327.21429 -138.90583 -60.200807 -824.27138 0 1395700 -824.27177 -824.27177 -290.84175 -397.70602 -205.57163 -269.24761 -824.27177 0 1395800 -824.27179 -824.27179 -0.73131821 -0.50002382 -0.40498981 -1.288941 -824.27179 0 1395900 -824.27179 -824.27179 -1.2117192 -2.1711657 -0.19752596 -1.2664661 -824.27179 0 1396000 -824.27179 -824.27179 0.068915623 0.34052313 -0.043289919 -0.090486338 -824.27179 0 1396100 -824.27179 -824.27179 -0.02117792 -0.031969876 0.0055819573 -0.03714584 -824.27179 0 1396200 -824.27179 -824.27179 -0.0013061002 -0.0020653032 -0.0030601489 0.0012071514 -824.27179 0 1396300 -824.27179 -824.27179 1.2576898e-05 4.1920248e-05 -8.9067535e-06 4.7172008e-06 -824.27179 0 1396386 -824.27179 -824.27179 8.3213803e-08 7.6930117e-08 9.1987077e-08 8.0724216e-08 -824.27179 0 Loop time of 1.20067 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.261617026 -824.271792473 -824.271792473 Force two-norm initial, final = 3.78485 2.3902e-10 Force max component initial, final = 3.63565 1.08352e-10 Final line search alpha, max atom move = 1 1.08352e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91984 | 0.91984 | 0.91984 | 0.0 | 76.61 Neigh | 0.13125 | 0.13125 | 0.13125 | 0.0 | 10.93 Comm | 0.045772 | 0.045772 | 0.045772 | 0.0 | 3.81 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.1029 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 144 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396386 -824.12649 -824.12649 658.06813 -240.27565 90.344098 2124.1359 -824.12649 0 1396400 -824.13039 -824.13039 -73.583525 59.207587 -132.00714 -147.95102 -824.13039 0 1396500 -824.13136 -824.13136 46.80533 55.76833 12.210506 72.437153 -824.13136 0 1396600 -824.13136 -824.13136 -2.4795341 -2.9709431 -2.629509 -1.8381501 -824.13136 0 1396700 -824.13136 -824.13136 0.175416 1.2013283 -0.0070740648 -0.66800622 -824.13136 0 1396800 -824.13136 -824.13136 0.12662457 0.072659749 0.001139335 0.30607461 -824.13136 0 1396900 -824.13136 -824.13136 0.0058382019 0.0033081948 0.0077617968 0.0064446141 -824.13136 0 1396940 -824.13136 -824.13136 0.00042772145 -0.00054416166 0.0008760853 0.00095124071 -824.13136 0 Loop time of 0.813686 on 1 procs for 554 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 = -824.126485452 -824.131361699 -824.131361699 Force two-norm initial, final = 2.60639 1.92286e-06 Force max component initial, final = 2.50208 1.12049e-06 Final line search alpha, max atom move = 1 1.12049e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61308 | 0.61308 | 0.61308 | 0.0 | 75.35 Neigh | 0.10027 | 0.10027 | 0.10027 | 0.0 | 12.32 Comm | 0.031255 | 0.031255 | 0.031255 | 0.0 | 3.84 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.06 Other | | 0.06848 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 110 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 : 1396940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396940 -824.05111 -824.05111 400.3055 -82.061222 66.248673 1216.729 -824.05111 0 1397000 -824.05261 -824.05261 -35.134276 55.492058 -104.82167 -56.073215 -824.05261 0 1397100 -824.05268 -824.05268 0.11576322 -23.963863 9.6952171 14.615936 -824.05268 0 1397200 -824.05268 -824.05268 0.15571087 -0.063386496 0.17682973 0.35368939 -824.05268 0 1397300 -824.05268 -824.05268 0.84087371 0.49066044 1.6094583 0.42250238 -824.05268 0 1397400 -824.05268 -824.05268 0.0055603629 0.027611013 -0.013109832 0.0021799073 -824.05268 0 1397500 -824.05268 -824.05268 0.00043551978 0.00052121967 0.00024020925 0.00054513041 -824.05268 0 1397600 -824.05268 -824.05268 1.3511922e-05 -1.9694106e-05 3.8414452e-05 2.1815419e-05 -824.05268 0 1397700 -824.05268 -824.05268 -3.4636614e-06 -4.1568892e-06 -2.64418e-06 -3.589915e-06 -824.05268 0 1397800 -824.05268 -824.05268 9.4651118e-08 2.0620079e-07 3.2880046e-08 4.487252e-08 -824.05268 0 1397845 -824.05268 -824.05268 2.0079501e-08 2.522247e-08 1.8819817e-08 1.6196215e-08 -824.05268 0 Loop time of 1.25031 on 1 procs for 905 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 = -824.051108353 -824.052682671 -824.052682671 Force two-norm initial, final = 1.48575 4.44685e-11 Force max component initial, final = 1.43345 2.9718e-11 Final line search alpha, max atom move = 1 2.9718e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 80.06 Neigh | 0.088994 | 0.088994 | 0.088994 | 0.0 | 7.12 Comm | 0.046374 | 0.046374 | 0.046374 | 0.0 | 3.71 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0007987 | 0.0007987 | 0.0007987 | 0.0 | 0.06 Other | | 0.1129 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397845 -824.03494 -824.03494 72.009163 -33.344416 7.7140695 241.65784 -824.03494 0 1397900 -824.03502 -824.03502 -3.2455567 -4.5893186 -5.9816935 0.8343419 -824.03502 0 1398000 -824.03502 -824.03502 -0.15459715 0.4725273 -0.54942313 -0.38689562 -824.03502 0 1398100 -824.03502 -824.03502 0.7130961 0.97238694 0.95172069 0.21518066 -824.03502 0 1398200 -824.03502 -824.03502 0.28897078 0.3767111 0.24274486 0.24745639 -824.03502 0 1398300 -824.03502 -824.03502 -5.914048e-05 0.0004602567 -4.6713615e-05 -0.00059096453 -824.03502 0 1398400 -824.03502 -824.03502 -4.2537363e-06 2.7549008e-05 4.3846429e-05 -8.4156646e-05 -824.03502 0 1398413 -824.03502 -824.03502 -4.2427875e-05 -4.570839e-05 -2.8822242e-05 -5.2752992e-05 -824.03502 0 Loop time of 0.794792 on 1 procs for 568 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 = -824.034944046 -824.03501868 -824.03501868 Force two-norm initial, final = 0.299147 1.24948e-07 Force max component initial, final = 0.284729 6.21553e-08 Final line search alpha, max atom move = 1 6.21553e-08 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65698 | 0.65698 | 0.65698 | 0.0 | 82.66 Neigh | 0.03837 | 0.03837 | 0.03837 | 0.0 | 4.83 Comm | 0.028075 | 0.028075 | 0.028075 | 0.0 | 3.53 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.06 Other | | 0.07077 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 1398413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398413 -824.07774 -824.07774 -179.9345 88.089034 -16.370154 -611.52239 -824.07774 0 1398500 -824.07817 -824.07817 -7.9110277 -15.180885 2.8780657 -11.430264 -824.07817 0 1398600 -824.07818 -824.07818 0.44247186 0.65410634 -0.2043806 0.87768985 -824.07818 0 1398700 -824.07818 -824.07818 -0.22761192 -0.19667963 0.44429605 -0.93045218 -824.07818 0 1398800 -824.07818 -824.07818 -0.51907991 -1.0212868 -0.14746935 -0.38848361 -824.07818 0 1398900 -824.07818 -824.07818 0.005139985 0.025087821 -0.07889654 0.069228674 -824.07818 0 1399000 -824.07818 -824.07818 0.0077412395 0.027481946 0.0039724695 -0.0082306968 -824.07818 0 1399100 -824.07818 -824.07818 0.0041533275 -0.0016667554 -0.0043716505 0.018498388 -824.07818 0 1399200 -824.07818 -824.07818 -1.2473618e-05 -0.00029708169 6.14623e-05 0.00019819853 -824.07818 0 1399299 -824.07818 -824.07818 4.2351134e-07 1.3728262e-07 3.5065189e-07 7.8259951e-07 -824.07818 0 Loop time of 1.20004 on 1 procs for 886 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 = -824.077742896 -824.078176929 -824.078176929 Force two-norm initial, final = 0.753396 1.06619e-09 Force max component initial, final = 0.720529 9.22103e-10 Final line search alpha, max atom move = 1 9.22103e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98463 | 0.98463 | 0.98463 | 0.0 | 82.05 Neigh | 0.062171 | 0.062171 | 0.062171 | 0.0 | 5.18 Comm | 0.043295 | 0.043295 | 0.043295 | 0.0 | 3.61 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.06 Other | | 0.1091 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59429 ave 59429 max 59429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59429 Ave neighs/atom = 512.319 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 : 1399299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399299 -824.17984 -824.17984 -465.11131 165.62315 -67.47947 -1493.4776 -824.17984 0 1399300 -824.17997 -824.17997 223.34453 359.61919 276.93252 33.48189 -824.17997 0 1399400 -824.18241 -824.18241 -5.7267923 -7.1820275 -4.9069326 -5.0914168 -824.18241 0 1399500 -824.18242 -824.18242 -6.7848096 0.2979295 -21.384198 0.73183978 -824.18242 0 1399600 -824.18242 -824.18242 -4.1914795 -1.1357317 -6.3903949 -5.0483118 -824.18242 0 1399700 -824.18242 -824.18242 -0.066201579 -0.12420608 -0.052262618 -0.022136039 -824.18242 0 1399800 -824.18242 -824.18242 0.022673439 0.019695598 0.013336186 0.034988533 -824.18242 0 1399900 -824.18242 -824.18242 0.0011943842 0.0031670644 0.0020582912 -0.0016422029 -824.18242 0 1400000 -824.18242 -824.18242 -3.8282936e-05 -9.1618546e-05 0.00012145149 -0.00014468175 -824.18242 0 1400100 -824.18242 -824.18242 1.4025585e-07 -1.9379353e-07 4.027284e-07 2.1183267e-07 -824.18242 0 1400188 -824.18242 -824.18242 -9.2788009e-08 -3.6914578e-08 -1.6112824e-07 -8.032121e-08 -824.18242 0 Loop time of 1.2444 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.179841068 -824.182423673 -824.182423673 Force two-norm initial, final = 1.83196 2.32063e-10 Force max component initial, final = 1.75961 1.89821e-10 Final line search alpha, max atom move = 1 1.89821e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98592 | 0.98592 | 0.98592 | 0.0 | 79.23 Neigh | 0.10226 | 0.10226 | 0.10226 | 0.0 | 8.22 Comm | 0.046075 | 0.046075 | 0.046075 | 0.0 | 3.70 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.06 Other | | 0.1092 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59437 ave 59437 max 59437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59437 Ave neighs/atom = 512.388 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400188 -824.34228 -824.34228 -733.93886 237.01938 -99.067304 -2339.7687 -824.34228 0 1400200 -824.34745 -824.34745 113.34375 83.409396 -6.0399465 262.6618 -824.34745 0 1400300 -824.34871 -824.34871 106.52401 32.846943 207.91312 78.811971 -824.34871 0 1400400 -824.34875 -824.34875 -7.2109344 1.0008071 -1.472351 -21.161259 -824.34875 0 1400500 -824.34875 -824.34875 -0.24980623 -1.4353856 1.4970294 -0.81106242 -824.34875 0 1400600 -824.34875 -824.34875 0.54992123 -0.1507065 2.9367291 -1.1362589 -824.34875 0 1400700 -824.34875 -824.34875 -0.0044247797 0.016541465 -0.026601264 -0.0032145408 -824.34875 0 1400800 -824.34875 -824.34875 -0.00097581156 0.00033647251 -0.0017816678 -0.0014822394 -824.34875 0 1400900 -824.34875 -824.34875 5.8009485e-08 1.519357e-06 1.1627221e-06 -2.5080506e-06 -824.34875 0 1400960 -824.34875 -824.34875 -7.2508276e-09 2.5085913e-09 -2.2878988e-08 -1.3820857e-09 -824.34875 0 Loop time of 1.13471 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 = -824.342283251 -824.348753785 -824.348753785 Force two-norm initial, final = 2.86734 7.91825e-11 Force max component initial, final = 2.75638 2.69482e-11 Final line search alpha, max atom move = 1 2.69482e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85952 | 0.85952 | 0.85952 | 0.0 | 75.75 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 11.92 Comm | 0.043381 | 0.043381 | 0.043381 | 0.0 | 3.82 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.06 Other | | 0.09567 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59405 ave 59405 max 59405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59405 Ave neighs/atom = 512.112 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400960 -824.56663 -824.56663 -1009.8013 280.14202 -144.89018 -3164.6556 -824.56663 0 1401000 -824.57789 -824.57789 129.15632 -203.48136 -12.143403 603.09371 -824.57789 0 1401100 -824.57866 -824.57866 -5.6390132 -14.782986 -12.527866 10.393812 -824.57866 0 1401200 -824.57872 -824.57872 -1.6703901 -12.922201 -2.9531686 10.864199 -824.57872 0 1401300 -824.57872 -824.57872 0.37820016 0.63039112 0.092008706 0.41220065 -824.57872 0 1401400 -824.57872 -824.57872 0.039699628 0.14912107 0.15541516 -0.18543735 -824.57872 0 1401500 -824.57872 -824.57872 0.0045640716 0.0072225244 -0.0010088409 0.0074785313 -824.57872 0 1401600 -824.57872 -824.57872 6.8942849e-06 1.2621715e-05 2.8924995e-05 -2.0863856e-05 -824.57872 0 1401700 -824.57872 -824.57872 -3.1647987e-06 -2.6625585e-06 -3.2400297e-06 -3.5918078e-06 -824.57872 0 1401743 -824.57872 -824.57872 6.4028033e-08 -2.8256647e-07 3.4225027e-07 1.324003e-07 -824.57872 0 Loop time of 1.17456 on 1 procs for 783 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 = -824.566629339 -824.578717672 -824.578717672 Force two-norm initial, final = 3.87494 7.38676e-10 Force max component initial, final = 3.72744 4.0302e-10 Final line search alpha, max atom move = 1 4.0302e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86969 | 0.86969 | 0.86969 | 0.0 | 74.04 Neigh | 0.16146 | 0.16146 | 0.16146 | 0.0 | 13.75 Comm | 0.04553 | 0.04553 | 0.04553 | 0.0 | 3.88 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.06 Other | | 0.097 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 176 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401743 -824.85449 -824.85449 -1262.9564 345.00944 -178.45539 -3955.4234 -824.85449 0 1401800 -824.87322 -824.87322 191.64978 118.07519 575.00796 -118.1338 -824.87322 0 1401900 -824.87376 -824.87376 50.408344 83.618816 13.649453 53.956763 -824.87376 0 1402000 -824.87378 -824.87378 11.560443 6.1414452 -2.7578625 31.297747 -824.87378 0 1402100 -824.87379 -824.87379 -1.7919234 4.3288569 -10.808009 1.1033823 -824.87379 0 1402200 -824.87379 -824.87379 0.23282579 0.18845996 0.030948962 0.47906844 -824.87379 0 1402300 -824.87379 -824.87379 0.067263757 0.11196087 0.036444817 0.053385581 -824.87379 0 1402400 -824.87379 -824.87379 0.47171312 0.04308757 0.8998469 0.47220489 -824.87379 0 1402500 -824.87379 -824.87379 -0.10828389 -0.11606566 -0.063176892 -0.14560913 -824.87379 0 1402600 -824.87379 -824.87379 -0.0041021691 -0.003282373 -0.0042958351 -0.0047282992 -824.87379 0 1402700 -824.87379 -824.87379 -8.4072816e-06 5.3986531e-06 3.4923161e-05 -6.5543659e-05 -824.87379 0 1402800 -824.87379 -824.87379 -1.0737723e-05 -9.3000485e-06 -9.9078989e-06 -1.3005223e-05 -824.87379 0 1402900 -824.87379 -824.87379 -9.9174058e-08 4.5389693e-07 -6.4258643e-07 -1.0883268e-07 -824.87379 0 1403000 -824.87379 -824.87379 -4.281736e-09 1.7756161e-09 -2.2872443e-08 8.2516193e-09 -824.87379 0 1403049 -824.87379 -824.87379 1.1807752e-08 3.3648381e-08 3.3010117e-08 -3.1235242e-08 -824.87379 0 Loop time of 1.87015 on 1 procs for 1306 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 = -824.854487604 -824.873786116 -824.873786116 Force two-norm initial, final = 4.84339 6.975e-11 Force max component initial, final = 4.65763 3.96076e-11 Final line search alpha, max atom move = 1 3.96076e-11 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4493 | 1.4493 | 1.4493 | 0.0 | 77.50 Neigh | 0.18781 | 0.18781 | 0.18781 | 0.0 | 10.04 Comm | 0.070526 | 0.070526 | 0.070526 | 0.0 | 3.77 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.06 Other | | 0.1611 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 204 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403049 -825.20686 -825.20686 -1546.2355 347.94794 -252.86664 -4733.7879 -825.20686 0 1403100 -825.23309 -825.23309 306.08182 380.20719 23.085787 514.95247 -825.23309 0 1403200 -825.23482 -825.23482 -23.52797 -82.460653 -89.612312 101.48906 -825.23482 0 1403300 -825.23488 -825.23488 -12.289957 -13.36288 -14.202116 -9.3048748 -825.23488 0 1403400 -825.23489 -825.23489 1.5693913 2.9554613 -0.036395113 1.7891076 -825.23489 0 1403500 -825.23489 -825.23489 2.2414759 1.0151103 2.1154565 3.593861 -825.23489 0 1403600 -825.23489 -825.23489 0.085452871 -0.41547274 0.42666037 0.24517099 -825.23489 0 1403700 -825.23489 -825.23489 -0.008626522 -0.023264356 0.18901332 -0.19162853 -825.23489 0 1403800 -825.23489 -825.23489 0.01440119 -0.15934392 0.047428377 0.15511912 -825.23489 0 1403900 -825.23489 -825.23489 0.0029429504 0.0029641277 0.0034936803 0.0023710431 -825.23489 0 1404000 -825.23489 -825.23489 4.1873253e-05 6.9388404e-05 5.7635933e-05 -1.4045791e-06 -825.23489 0 1404100 -825.23489 -825.23489 7.3786325e-06 1.6473056e-05 1.0682577e-05 -5.0197359e-06 -825.23489 0 1404200 -825.23489 -825.23489 7.851382e-08 6.8246754e-08 -2.5865073e-07 4.2594544e-07 -825.23489 0 1404300 -825.23489 -825.23489 -1.0828831e-07 -1.692106e-07 5.2387609e-09 -1.6089307e-07 -825.23489 0 1404316 -825.23489 -825.23489 -4.5008908e-08 -4.9113186e-08 -1.4050979e-07 5.4596251e-08 -825.23489 0 Loop time of 1.83423 on 1 procs for 1267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.206860502 -825.234888088 -825.234888088 Force two-norm initial, final = 5.79178 2.03104e-10 Force max component initial, final = 5.57237 1.65343e-10 Final line search alpha, max atom move = 1 1.65343e-10 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4107 | 1.4107 | 1.4107 | 0.0 | 76.91 Neigh | 0.19613 | 0.19613 | 0.19613 | 0.0 | 10.69 Comm | 0.069266 | 0.069266 | 0.069266 | 0.0 | 3.78 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.06 Other | | 0.1568 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 212 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404316 -825.62281 -825.62281 -1776.4751 367.82164 -264.98622 -5432.2608 -825.62281 0 1404400 -825.66 -825.66 33.208687 62.841426 25.514931 11.269703 -825.66 0 1404500 -825.66022 -825.66022 7.6286137 10.117275 16.235382 -3.4668153 -825.66022 0 1404600 -825.66023 -825.66023 0.75568262 0.65453249 1.055618 0.55689735 -825.66023 0 1404700 -825.66023 -825.66023 0.45278675 0.35635235 -0.38654255 1.3885504 -825.66023 0 1404800 -825.66023 -825.66023 0.57202739 1.3920003 -0.15259355 0.47667539 -825.66023 0 1404900 -825.66023 -825.66023 -0.54883439 0.12767595 -0.87530196 -0.89887716 -825.66023 0 1405000 -825.66023 -825.66023 -0.035360792 0.018741758 -0.054965145 -0.06985899 -825.66023 0 1405100 -825.66023 -825.66023 -2.2629905e-06 -9.3658863e-06 5.7336406e-05 -5.4759491e-05 -825.66023 0 1405200 -825.66023 -825.66023 -2.0223758e-06 -7.461875e-06 2.0922474e-06 -6.9749998e-07 -825.66023 0 1405260 -825.66023 -825.66023 -8.7574169e-09 -1.3787202e-08 3.0374714e-08 -4.2859762e-08 -825.66023 0 Loop time of 1.3664 on 1 procs for 944 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 = -825.622811187 -825.660227162 -825.660227162 Force two-norm initial, final = 6.64189 1.38458e-10 Force max component initial, final = 6.39207 5.04335e-11 Final line search alpha, max atom move = 1 5.04335e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 76.87 Neigh | 0.14534 | 0.14534 | 0.14534 | 0.0 | 10.64 Comm | 0.051958 | 0.051958 | 0.051958 | 0.0 | 3.80 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.06 Other | | 0.1178 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405260 -826.09614 -826.09614 -1946.0077 349.07107 -254.80793 -5932.2861 -826.09614 0 1405300 -826.13929 -826.13929 -238.95041 -412.86642 -97.602514 -206.38228 -826.13929 0 1405400 -826.14208 -826.14208 22.876461 48.407484 19.944153 0.27774442 -826.14208 0 1405500 -826.14211 -826.14211 -13.0016 4.6176696 -21.511466 -22.111004 -826.14211 0 1405600 -826.14211 -826.14211 -5.2688893 -4.2765696 -5.2953248 -6.2347734 -826.14211 0 1405700 -826.14211 -826.14211 0.038863657 -0.24496207 0.45487186 -0.093318826 -826.14211 0 1405800 -826.14211 -826.14211 -0.23644077 -0.44157291 -0.060302698 -0.20744671 -826.14211 0 1405900 -826.14211 -826.14211 -0.077005858 -0.084017102 -0.20789254 0.060892069 -826.14211 0 1406000 -826.14211 -826.14211 0.51696924 0.84670182 0.2047603 0.49944561 -826.14211 0 1406100 -826.14211 -826.14211 0.00067006807 0.0015877772 0.0017351671 -0.0013127401 -826.14211 0 1406103 -826.14211 -826.14211 0.0002347174 0.0019657643 0.00042827697 -0.0016898891 -826.14211 0 Loop time of 1.26664 on 1 procs for 843 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 = -826.096144041 -826.142110446 -826.142110446 Force two-norm initial, final = 7.25291 5.03208e-06 Force max component initial, final = 6.97734 2.31073e-06 Final line search alpha, max atom move = 1 2.31073e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94761 | 0.94761 | 0.94761 | 0.0 | 74.81 Neigh | 0.16293 | 0.16293 | 0.16293 | 0.0 | 12.86 Comm | 0.048871 | 0.048871 | 0.048871 | 0.0 | 3.86 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.1063 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 176 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406103 -826.61116 -826.61116 -2044.5173 285.83521 -239.42344 -6179.9638 -826.61116 0 1406200 -826.66182 -826.66182 -106.16477 -64.897287 -120.71687 -132.88015 -826.66182 0 1406300 -826.66267 -826.66267 55.983451 63.201545 43.735824 61.012986 -826.66267 0 1406400 -826.66269 -826.66269 -4.065062 7.2971655 -12.06839 -7.4239621 -826.66269 0 1406500 -826.66269 -826.66269 -1.4166652 -5.1823803 2.0394668 -1.1070821 -826.66269 0 1406600 -826.66269 -826.66269 -0.17073259 -0.29164704 -0.20770343 -0.012847308 -826.66269 0 1406700 -826.66269 -826.66269 0.0019709134 0.0072978957 -0.041107944 0.039722789 -826.66269 0 1406800 -826.66269 -826.66269 0.025624261 0.068956928 -0.046313551 0.054229406 -826.66269 0 1406900 -826.66269 -826.66269 4.2295675e-05 0.00046650782 -0.00029137361 -4.8247185e-05 -826.66269 0 1407000 -826.66269 -826.66269 1.821841e-06 -1.031525e-05 -1.0661507e-06 1.6846923e-05 -826.66269 0 1407078 -826.66269 -826.66269 -2.818001e-08 -1.7664373e-09 -2.0914209e-08 -6.1859384e-08 -826.66269 0 Loop time of 1.50117 on 1 procs for 975 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 = -826.611164016 -826.662687915 -826.662687915 Force two-norm initial, final = 7.55718 9.13251e-11 Force max component initial, final = 7.26515 7.27257e-11 Final line search alpha, max atom move = 1 7.27257e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0969 | 1.0969 | 1.0969 | 0.0 | 73.07 Neigh | 0.22261 | 0.22261 | 0.22261 | 0.0 | 14.83 Comm | 0.058192 | 0.058192 | 0.058192 | 0.0 | 3.88 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.06 Other | | 0.1224 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 242 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407078 -827.13673 -827.13673 -2065.1014 136.9637 -204.54622 -6127.7218 -827.13673 0 1407100 -827.18117 -827.18117 -39.40973 -123.52034 35.872553 -30.581405 -827.18117 0 1407200 -827.18784 -827.18784 23.338961 97.880881 11.273265 -39.137261 -827.18784 0 1407300 -827.1879 -827.1879 -8.8670717 -25.764302 -20.715287 19.878374 -827.1879 0 1407400 -827.18791 -827.18791 0.39064013 -3.4757943 6.1341731 -1.4864584 -827.18791 0 1407500 -827.18791 -827.18791 -0.16963994 -0.016734625 -0.21841759 -0.2737676 -827.18791 0 1407600 -827.18791 -827.18791 -0.17147028 0.014458617 -0.43559022 -0.093279239 -827.18791 0 1407700 -827.18791 -827.18791 -0.14783097 -0.0013359265 -0.23579839 -0.20635859 -827.18791 0 1407800 -827.18791 -827.18791 -0.22563732 -0.28793176 -0.25377381 -0.13520638 -827.18791 0 1407900 -827.18791 -827.18791 0.21569254 0.26059841 0.14788885 0.23859037 -827.18791 0 1407967 -827.18791 -827.18791 -0.011433148 -0.036478315 0.0049918204 -0.0028129488 -827.18791 0 Loop time of 1.35628 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.136728255 -827.187909015 -827.187909015 Force two-norm initial, final = 7.48784 5.58109e-05 Force max component initial, final = 7.2002 4.28368e-05 Final line search alpha, max atom move = 1 4.28368e-05 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99761 | 0.99761 | 0.99761 | 0.0 | 73.55 Neigh | 0.19516 | 0.19516 | 0.19516 | 0.0 | 14.39 Comm | 0.052353 | 0.052353 | 0.052353 | 0.0 | 3.86 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.1101 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 212 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407967 -827.62208 -827.62208 -1838.4357 -18.518244 -64.395296 -5432.3937 -827.62208 0 1408000 -827.65948 -827.65948 -169.86668 44.66516 -325.8894 -228.37581 -827.65948 0 1408100 -827.66304 -827.66304 52.741106 24.514856 77.314296 56.394167 -827.66304 0 1408200 -827.66311 -827.66311 -7.5822805 7.0658568 2.0789252 -31.891623 -827.66311 0 1408300 -827.66312 -827.66312 -5.8366532 -2.5266456 -5.9702839 -9.0130301 -827.66312 0 1408400 -827.66312 -827.66312 0.6819472 0.36131584 1.2266356 0.4578901 -827.66312 0 1408500 -827.66312 -827.66312 0.022180933 0.17053453 0.011429566 -0.11542129 -827.66312 0 1408600 -827.66312 -827.66312 -0.15948882 -0.17630827 -0.054408258 -0.24774991 -827.66312 0 1408700 -827.66312 -827.66312 -0.043534745 -0.042246336 -0.028235826 -0.060122073 -827.66312 0 1408746 -827.66312 -827.66312 8.3097832e-05 -1.9349856e-05 -4.7229567e-05 0.00031587292 -827.66312 0 Loop time of 1.21062 on 1 procs for 779 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 = -827.622081263 -827.663124626 -827.663124626 Force two-norm initial, final = 6.64103 1.17067e-06 Force max component initial, final = 6.38012 3.71009e-07 Final line search alpha, max atom move = 1 3.71009e-07 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87612 | 0.87612 | 0.87612 | 0.0 | 72.37 Neigh | 0.18912 | 0.18912 | 0.18912 | 0.0 | 15.62 Comm | 0.047273 | 0.047273 | 0.047273 | 0.0 | 3.90 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.06 Other | | 0.09723 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 205 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408746 -827.99445 -827.99445 -1381.0439 -206.17327 102.8246 -4039.7831 -827.99445 0 1408800 -828.01594 -828.01594 45.142328 54.420137 1.8632883 79.143558 -828.01594 0 1408900 -828.01681 -828.01681 -1.2648847 -11.584571 -4.3833922 12.173309 -828.01681 0 1409000 -828.01687 -828.01687 -0.30550504 2.4440626 0.18831283 -3.5488905 -828.01687 0 1409100 -828.01688 -828.01688 -2.6595839 -5.0117245 -0.15630767 -2.8107196 -828.01688 0 1409200 -828.01688 -828.01688 -0.14580179 -0.31922666 0.61943066 -0.73760938 -828.01688 0 1409300 -828.01688 -828.01688 0.021467644 0.181485 -0.10811645 -0.0089656207 -828.01688 0 1409400 -828.01688 -828.01688 0.00877523 -0.022137149 0.04421371 0.004249129 -828.01688 0 1409500 -828.01688 -828.01688 0.00069301924 -0.01949674 0.016581919 0.0049938794 -828.01688 0 1409583 -828.01688 -828.01688 2.1671291e-06 8.2655051e-05 -6.0398893e-05 -1.5754771e-05 -828.01688 0 Loop time of 1.2509 on 1 procs for 837 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 = -827.994453502 -828.016876759 -828.016876759 Force two-norm initial, final = 4.94901 1.25867e-07 Force max component initial, final = 4.74258 9.69992e-08 Final line search alpha, max atom move = 1 9.69992e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9421 | 0.9421 | 0.9421 | 0.0 | 75.31 Neigh | 0.15666 | 0.15666 | 0.15666 | 0.0 | 12.52 Comm | 0.047506 | 0.047506 | 0.047506 | 0.0 | 3.80 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.06 Other | | 0.1038 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409583 -828.17636 -828.17636 -682.9517 -450.79147 318.78225 -1916.8459 -828.17636 0 1409600 -828.1805 -828.1805 32.514465 43.652256 79.407414 -25.516274 -828.1805 0 1409700 -828.18118 -828.18118 8.9900383 11.669689 1.5632747 13.737151 -828.18118 0 1409800 -828.18123 -828.18123 -6.6133874 -3.5698704 -4.0913821 -12.17891 -828.18123 0 1409900 -828.18123 -828.18123 -0.5847779 -0.84183928 -0.4757001 -0.43679432 -828.18123 0 1410000 -828.18123 -828.18123 -0.17827951 -0.12255462 -0.32246555 -0.089818351 -828.18123 0 1410100 -828.18123 -828.18123 -0.04899668 -0.017141462 -0.11670666 -0.013141921 -828.18123 0 1410200 -828.18123 -828.18123 0.049246604 0.050930078 0.059950213 0.036859522 -828.18123 0 1410226 -828.18123 -828.18123 -0.001224957 -0.0057031363 0.0312924 -0.029264135 -828.18123 0 Loop time of 0.985223 on 1 procs for 643 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 = -828.17636359 -828.181234036 -828.181234036 Force two-norm initial, final = 2.43267 6.19691e-05 Force max component initial, final = 2.24967 3.67192e-05 Final line search alpha, max atom move = 1 3.67192e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72344 | 0.72344 | 0.72344 | 0.0 | 73.43 Neigh | 0.1434 | 0.1434 | 0.1434 | 0.0 | 14.56 Comm | 0.038093 | 0.038093 | 0.038093 | 0.0 | 3.87 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.05 Other | | 0.07962 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 156 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410226 -828.12896 -828.12896 185.29451 -670.87008 594.25798 632.49563 -828.12896 0 1410300 -828.12956 -828.12956 -3.4721573 -35.680584 -3.4876262 28.751738 -828.12956 0 1410400 -828.12957 -828.12957 0.83076978 0.74233156 0.88380855 0.86616924 -828.12957 0 1410500 -828.12957 -828.12957 -0.044694902 -0.21955845 0.18454369 -0.099069943 -828.12957 0 1410600 -828.12957 -828.12957 0.13207382 0.091795013 0.17310861 0.13131784 -828.12957 0 1410700 -828.12957 -828.12957 -0.00022958714 0.00079726896 0.0045651389 -0.0060511693 -828.12957 0 1410800 -828.12957 -828.12957 4.8281502e-06 2.8573248e-05 -1.1834295e-05 -2.2545025e-06 -828.12957 0 1410900 -828.12957 -828.12957 2.0877875e-06 3.1963206e-06 -1.4245449e-06 4.4915869e-06 -828.12957 0 1410955 -828.12957 -828.12957 1.2105464e-08 4.9278102e-08 2.3581301e-08 -3.6543011e-08 -828.12957 0 Loop time of 1.01746 on 1 procs for 729 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.12896493 -828.129572235 -828.129572235 Force two-norm initial, final = 1.307 2.24663e-10 Force max component initial, final = 0.787244 5.78343e-11 Final line search alpha, max atom move = 1 5.78343e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81815 | 0.81815 | 0.81815 | 0.0 | 80.41 Neigh | 0.071736 | 0.071736 | 0.071736 | 0.0 | 7.05 Comm | 0.036943 | 0.036943 | 0.036943 | 0.0 | 3.63 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.06 Other | | 0.0899 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1410955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410955 -827.88078 -827.88078 1014.3079 -793.15147 797.47642 3038.5989 -827.88078 0 1411000 -827.89162 -827.89162 -23.756786 59.90739 -176.7001 45.522349 -827.89162 0 1411100 -827.89201 -827.89201 8.2924548 17.647035 14.949898 -7.7195679 -827.89201 0 1411200 -827.89202 -827.89202 -3.0515787 -9.8226855 -4.6170892 5.2850385 -827.89202 0 1411300 -827.89202 -827.89202 -0.024167914 -0.55609 0.23742862 0.24615764 -827.89202 0 1411373 -827.89202 -827.89202 0.26767004 0.23185068 0.34748581 0.22367363 -827.89202 0 Loop time of 0.681983 on 1 procs for 418 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 = -827.88078237 -827.892017558 -827.892017558 Force two-norm initial, final = 3.9446 0.000617352 Force max component initial, final = 3.56583 0.000407815 Final line search alpha, max atom move = 1 0.000407815 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46947 | 0.46947 | 0.46947 | 0.0 | 68.84 Neigh | 0.13153 | 0.13153 | 0.13153 | 0.0 | 19.29 Comm | 0.027525 | 0.027525 | 0.027525 | 0.0 | 4.04 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.06 Other | | 0.05297 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 142 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411373 -827.50948 -827.50948 1613.0323 -830.95043 913.70106 4756.3463 -827.50948 0 1411400 -827.53291 -827.53291 -576.07517 -924.87227 -189.89826 -613.45498 -827.53291 0 1411500 -827.53515 -827.53515 4.7812935 2.1149518 0.70077536 11.528153 -827.53515 0 1411600 -827.53518 -827.53518 -4.1840979 -3.5642993 -6.4111193 -2.5768752 -827.53518 0 1411700 -827.53518 -827.53518 6.7918734 9.180581 15.444753 -4.249714 -827.53518 0 1411800 -827.53518 -827.53518 -1.8059005 -3.0587858 -0.57390356 -1.7850121 -827.53518 0 1411900 -827.53518 -827.53518 0.2009486 -0.33411431 -0.66604177 1.6030019 -827.53518 0 1412000 -827.53518 -827.53518 0.19447354 0.59855271 -0.14950201 0.13436991 -827.53518 0 1412100 -827.53518 -827.53518 0.57728154 1.3532511 0.22485798 0.15373558 -827.53518 0 1412200 -827.53518 -827.53518 0.07298303 -0.10034076 -0.019799605 0.33908946 -827.53518 0 1412300 -827.53518 -827.53518 -0.015324611 -0.015975855 -0.025894733 -0.0041032435 -827.53518 0 1412400 -827.53518 -827.53518 0.0012951559 -0.00036879777 0.0038325247 0.00042174078 -827.53518 0 1412500 -827.53518 -827.53518 0.00040183603 0.00027143981 -0.00069894819 0.0016330165 -827.53518 0 1412600 -827.53518 -827.53518 -1.8676176e-08 -6.34318e-08 -1.6371103e-08 2.3774375e-08 -827.53518 0 1412700 -827.53518 -827.53518 -3.4881436e-09 -2.0698864e-09 -5.2604285e-09 -3.1341158e-09 -827.53518 0 1412773 -827.53518 -827.53518 -4.7452172e-09 -6.0638334e-09 -7.2467277e-09 -9.2509042e-10 -827.53518 0 Loop time of 1.9886 on 1 procs for 1400 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 = -827.509475265 -827.535179285 -827.535179285 Force two-norm initial, final = 5.98969 1.45279e-11 Force max component initial, final = 5.58268 8.50748e-12 Final line search alpha, max atom move = 1 8.50748e-12 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5649 | 1.5649 | 1.5649 | 0.0 | 78.69 Neigh | 0.17295 | 0.17295 | 0.17295 | 0.0 | 8.70 Comm | 0.07432 | 0.07432 | 0.07432 | 0.0 | 3.74 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.06 Other | | 0.175 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59646 ave 59646 max 59646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59646 Ave neighs/atom = 514.19 Neighbor list builds = 189 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412773 -827.09559 -827.09559 1850.0436 -840.00127 912.15282 5477.9792 -827.09559 0 1412800 -827.12624 -827.12624 -74.697437 -190.05973 53.576691 -87.609274 -827.12624 0 1412900 -827.12917 -827.12917 29.931222 -0.45098596 22.127202 68.117449 -827.12917 0 1413000 -827.12919 -827.12919 -1.564257 -1.1100951 0.19235816 -3.7750339 -827.12919 0 1413100 -827.1292 -827.1292 0.51179784 1.0707619 0.86264387 -0.39801222 -827.1292 0 1413200 -827.1292 -827.1292 0.17634641 -0.04750892 0.62846452 -0.051916376 -827.1292 0 1413300 -827.1292 -827.1292 0.71587487 1.0770006 0.14983272 0.92079132 -827.1292 0 1413400 -827.1292 -827.1292 0.084520463 0.14289021 0.172825 -0.062153827 -827.1292 0 1413500 -827.1292 -827.1292 -0.12779387 -0.075800599 -0.70292856 0.39534754 -827.1292 0 1413600 -827.1292 -827.1292 0.021040179 0.012692722 0.025270223 0.025157592 -827.1292 0 1413700 -827.1292 -827.1292 8.8667899e-05 8.0251221e-05 6.6988888e-05 0.00011876359 -827.1292 0 1413800 -827.1292 -827.1292 1.8615754e-05 3.4151578e-05 -3.1491258e-05 5.3186943e-05 -827.1292 0 1413900 -827.1292 -827.1292 3.5556656e-08 2.0570925e-08 7.6834784e-08 9.264259e-09 -827.1292 0 1414000 -827.1292 -827.1292 5.0416843e-08 1.123423e-07 -6.0631476e-08 9.9539703e-08 -827.1292 0 1414006 -827.1292 -827.1292 1.2244738e-08 -9.400549e-10 2.7644314e-08 1.0029955e-08 -827.1292 0 Loop time of 1.82519 on 1 procs for 1233 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 = -827.095592504 -827.129202931 -827.129202931 Force two-norm initial, final = 6.8532 3.71072e-11 Force max component initial, final = 6.43164 3.24657e-11 Final line search alpha, max atom move = 1 3.24657e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4121 | 1.4121 | 1.4121 | 0.0 | 77.37 Neigh | 0.19034 | 0.19034 | 0.19034 | 0.0 | 10.43 Comm | 0.068624 | 0.068624 | 0.068624 | 0.0 | 3.76 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.01 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.06 Other | | 0.1528 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414006 -826.69175 -826.69175 1884.5795 -758.5786 842.80216 5569.515 -826.69175 0 1414100 -826.72554 -826.72554 -62.824415 6.3394963 -176.80768 -18.005058 -826.72554 0 1414200 -826.72568 -826.72568 3.8804795 2.9402619 8.4353808 0.26579575 -826.72568 0 1414300 -826.72568 -826.72568 6.7155523 10.370398 0.11960841 9.6566505 -826.72568 0 1414400 -826.72569 -826.72569 -0.14187537 -2.3578083 0.8930447 1.0391375 -826.72569 0 1414500 -826.72569 -826.72569 0.82791039 -0.10918267 0.81814309 1.7747707 -826.72569 0 1414600 -826.72569 -826.72569 0.0059582791 0.14682126 -0.15972676 0.030780336 -826.72569 0 1414700 -826.72569 -826.72569 0.017547316 0.1152216 -0.020907402 -0.04167225 -826.72569 0 1414729 -826.72569 -826.72569 0.076589198 0.11542396 0.031296831 0.083046806 -826.72569 0 Loop time of 1.16568 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.691752001 -826.725686013 -826.725686013 Force two-norm initial, final = 6.93195 0.000171419 Force max component initial, final = 6.54142 0.000135632 Final line search alpha, max atom move = 1 0.000135632 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80716 | 0.80716 | 0.80716 | 0.0 | 69.24 Neigh | 0.22093 | 0.22093 | 0.22093 | 0.0 | 18.95 Comm | 0.046967 | 0.046967 | 0.046967 | 0.0 | 4.03 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.05 Other | | 0.08986 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 239 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414729 -826.32941 -826.32941 1706.7334 -714.47347 723.6245 5111.0491 -826.32941 0 1414800 -826.35733 -826.35733 -7.1693102 21.453691 -22.846669 -20.114953 -826.35733 0 1414900 -826.35787 -826.35787 -6.1300697 6.7261621 -17.603151 -7.5132205 -826.35787 0 1415000 -826.35788 -826.35788 -0.85711612 -0.7464438 -0.81920761 -1.0056969 -826.35788 0 1415100 -826.35788 -826.35788 -0.08288233 -0.69680922 -1.0734218 1.521584 -826.35788 0 1415200 -826.35788 -826.35788 -0.2102339 -0.18864676 -0.22674725 -0.21530768 -826.35788 0 1415300 -826.35788 -826.35788 -0.099546502 -0.28734563 0.12719627 -0.13849015 -826.35788 0 1415400 -826.35788 -826.35788 0.050120237 -0.053355969 0.12918526 0.074531414 -826.35788 0 1415500 -826.35788 -826.35788 -0.0075558323 -0.14462151 0.027254175 0.094699839 -826.35788 0 1415600 -826.35788 -826.35788 -0.0010136376 0.010419578 -0.0021874315 -0.011273059 -826.35788 0 1415700 -826.35788 -826.35788 -0.00046591106 -0.0067874879 0.0017551178 0.0036346369 -826.35788 0 1415800 -826.35788 -826.35788 -0.0010410145 -0.00070265271 -0.00039074175 -0.0020296491 -826.35788 0 1415900 -826.35788 -826.35788 -1.6834661e-08 4.2518023e-10 -3.4282802e-08 -1.664636e-08 -826.35788 0 1415968 -826.35788 -826.35788 -1.0165485e-08 -9.9111419e-10 -1.5309529e-08 -1.419581e-08 -826.35788 0 Loop time of 1.73976 on 1 procs for 1239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.329409461 -826.357881217 -826.357881217 Force two-norm initial, final = 6.3555 3.00293e-11 Force max component initial, final = 6.00519 1.79931e-11 Final line search alpha, max atom move = 1 1.79931e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 79.31 Neigh | 0.14192 | 0.14192 | 0.14192 | 0.0 | 8.16 Comm | 0.063988 | 0.063988 | 0.063988 | 0.0 | 3.68 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.06 Other | | 0.1527 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 155 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415968 -826.02204 -826.02204 1483.9442 -563.31608 606.05965 4409.0889 -826.02204 0 1416000 -826.04164 -826.04164 -45.708722 -152.7344 155.60532 -139.99709 -826.04164 0 1416100 -826.04302 -826.04302 9.1334589 -82.659595 67.844032 42.21594 -826.04302 0 1416200 -826.0432 -826.0432 -1.8275756 0.44228001 0.59661487 -6.5216217 -826.0432 0 1416300 -826.0432 -826.0432 -0.83431495 0.22015703 -0.81841864 -1.9046832 -826.0432 0 1416400 -826.0432 -826.0432 -0.011007522 0.12882784 -0.27798553 0.11613513 -826.0432 0 1416500 -826.0432 -826.0432 -0.028625035 0.017265276 0.043922139 -0.14706252 -826.0432 0 1416600 -826.0432 -826.0432 0.11104743 0.38100558 -0.032906704 -0.014956601 -826.0432 0 1416700 -826.0432 -826.0432 0.028321648 -0.11893766 0.031444791 0.17245781 -826.0432 0 1416800 -826.0432 -826.0432 3.9975625e-05 0.00071382892 -0.00022216217 -0.00037173988 -826.0432 0 1416900 -826.0432 -826.0432 -2.0023257e-07 2.2817468e-06 -4.6571069e-07 -2.4167338e-06 -826.0432 0 1416976 -826.0432 -826.0432 1.6827271e-07 2.1467537e-07 1.4147335e-07 1.4866941e-07 -826.0432 0 Loop time of 1.42896 on 1 procs for 1008 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 = -826.022037472 -826.043198414 -826.043198414 Force two-norm initial, final = 5.46954 3.57412e-10 Force max component initial, final = 5.18222 2.52411e-10 Final line search alpha, max atom move = 1 2.52411e-10 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1245 | 1.1245 | 1.1245 | 0.0 | 78.69 Neigh | 0.12624 | 0.12624 | 0.12624 | 0.0 | 8.83 Comm | 0.052989 | 0.052989 | 0.052989 | 0.0 | 3.71 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1241 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 137 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416976 -825.77688 -825.77688 1174.9391 -482.7171 466.96363 3540.5709 -825.77688 0 1417000 -825.78934 -825.78934 -36.966301 -18.969431 -22.610608 -69.318865 -825.78934 0 1417100 -825.79061 -825.79061 -91.281046 -77.653241 -23.842683 -172.34721 -825.79061 0 1417200 -825.79063 -825.79063 -3.476314 -0.61118803 -4.2627325 -5.5550215 -825.79063 0 1417300 -825.79063 -825.79063 -3.1223618 -3.8911536 -0.91510645 -4.5608254 -825.79063 0 1417400 -825.79063 -825.79063 -0.045218823 -0.18540525 0.063734382 -0.013985604 -825.79063 0 1417500 -825.79063 -825.79063 -0.024385072 -0.006555672 -0.040802769 -0.025796776 -825.79063 0 1417600 -825.79063 -825.79063 -0.010427336 0.011986331 -0.025029966 -0.018238372 -825.79063 0 1417700 -825.79063 -825.79063 -0.0003074444 -0.0036587717 0.0022774552 0.00045898332 -825.79063 0 1417800 -825.79063 -825.79063 -0.00018249535 -0.00011066217 -0.00028516511 -0.00015165878 -825.79063 0 1417900 -825.79063 -825.79063 -8.7406887e-07 4.4520459e-06 2.8982196e-06 -9.9724721e-06 -825.79063 0 1418000 -825.79063 -825.79063 -5.9709906e-07 -1.4309877e-06 -3.0454479e-07 -5.57647e-08 -825.79063 0 1418053 -825.79063 -825.79063 -3.7603419e-09 -1.536271e-09 -4.5243733e-10 -9.2923174e-09 -825.79063 0 Loop time of 1.52664 on 1 procs for 1077 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 = -825.776879848 -825.790633951 -825.790633951 Force two-norm initial, final = 4.39283 2.15436e-11 Force max component initial, final = 4.16269 1.09249e-11 Final line search alpha, max atom move = 1 1.09249e-11 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2021 | 1.2021 | 1.2021 | 0.0 | 78.74 Neigh | 0.134 | 0.134 | 0.134 | 0.0 | 8.78 Comm | 0.056732 | 0.056732 | 0.056732 | 0.0 | 3.72 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.06 Other | | 0.1327 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59498 ave 59498 max 59498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59498 Ave neighs/atom = 512.914 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418053 -825.5959 -825.5959 882.69602 -341.71623 349.40352 2640.4008 -825.5959 0 1418100 -825.60309 -825.60309 35.100021 36.731205 35.062462 33.506396 -825.60309 0 1418200 -825.60352 -825.60352 2.7602438 4.9593659 0.14311311 3.1782525 -825.60352 0 1418300 -825.60353 -825.60353 2.3381293 -0.92143116 5.3863087 2.5495104 -825.60353 0 1418400 -825.60353 -825.60353 0.68886155 0.64818018 0.27377516 1.1446293 -825.60353 0 1418500 -825.60353 -825.60353 0.0070626484 -0.0061972334 -0.020202334 0.047587513 -825.60353 0 1418600 -825.60353 -825.60353 -0.081501454 -0.13391728 0.05244488 -0.16303196 -825.60353 0 1418700 -825.60353 -825.60353 -0.052854043 -0.01486353 -0.091929655 -0.051768944 -825.60353 0 1418800 -825.60353 -825.60353 0.00041632376 0.0026756158 -0.0029855453 0.0015589007 -825.60353 0 1418900 -825.60353 -825.60353 6.8676418e-06 2.0613266e-05 1.3389899e-05 -1.3400239e-05 -825.60353 0 1419000 -825.60353 -825.60353 -1.354024e-07 7.2401385e-08 -1.6610901e-07 -3.1249957e-07 -825.60353 0 1419015 -825.60353 -825.60353 -3.5176336e-08 -2.5250842e-08 -2.9274558e-08 -5.1003608e-08 -825.60353 0 Loop time of 1.38893 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.595897378 -825.603533456 -825.603533456 Force two-norm initial, final = 3.27089 1.19483e-10 Force max component initial, final = 3.10513 5.99802e-11 Final line search alpha, max atom move = 1 5.99802e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0752 | 1.0752 | 1.0752 | 0.0 | 77.41 Neigh | 0.14124 | 0.14124 | 0.14124 | 0.0 | 10.17 Comm | 0.052414 | 0.052414 | 0.052414 | 0.0 | 3.77 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.06 Other | | 0.119 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419015 -825.48047 -825.48047 534.16257 -265.9776 207.07158 1661.3937 -825.48047 0 1419100 -825.48354 -825.48354 -59.622591 -0.11126787 -11.972246 -166.78426 -825.48354 0 1419200 -825.48359 -825.48359 1.1629855 0.27897862 0.53765897 2.672319 -825.48359 0 1419300 -825.48359 -825.48359 -1.912338 -3.3985009 -2.1699147 -0.16859837 -825.48359 0 1419400 -825.48359 -825.48359 -0.54563833 -0.40966701 -0.53023798 -0.69700999 -825.48359 0 1419500 -825.48359 -825.48359 -0.024542545 -0.024888534 -0.021515722 -0.02722338 -825.48359 0 1419600 -825.48359 -825.48359 0.00161752 0.0053094409 -0.0054545893 0.0049977085 -825.48359 0 1419700 -825.48359 -825.48359 -2.8726065e-07 1.0243953e-05 8.6907317e-06 -1.9796466e-05 -825.48359 0 1419800 -825.48359 -825.48359 1.014692e-07 1.5173886e-07 4.192518e-08 1.1074354e-07 -825.48359 0 1419844 -825.48359 -825.48359 -1.6365774e-08 -4.5079026e-08 -2.4705388e-08 2.0687091e-08 -825.48359 0 Loop time of 1.19758 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 = -825.480474784 -825.48359037 -825.48359037 Force two-norm initial, final = 2.0659 8.32838e-11 Force max component initial, final = 1.95419 5.30309e-11 Final line search alpha, max atom move = 1 5.30309e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9246 | 0.9246 | 0.9246 | 0.0 | 77.21 Neigh | 0.12291 | 0.12291 | 0.12291 | 0.0 | 10.26 Comm | 0.045348 | 0.045348 | 0.045348 | 0.0 | 3.79 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.06 Other | | 0.1039 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419844 -825.43053 -825.43053 263.1121 -82.032789 94.75734 776.61174 -825.43053 0 1419900 -825.43113 -825.43113 10.695017 14.541013 1.4569336 16.087105 -825.43113 0 1420000 -825.43116 -825.43116 0.90752882 0.54199827 2.8087494 -0.62816124 -825.43116 0 1420100 -825.43116 -825.43116 0.31196592 0.0070012159 1.3189862 -0.3900897 -825.43116 0 1420200 -825.43116 -825.43116 -0.062313983 0.38602222 -0.40037541 -0.17258876 -825.43116 0 1420300 -825.43116 -825.43116 0.032318894 0.39503869 0.26178506 -0.55986707 -825.43116 0 1420369 -825.43116 -825.43116 0.00071454153 0.0058863867 -0.0010690699 -0.0026736922 -825.43116 0 Loop time of 0.76456 on 1 procs for 525 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 = -825.430526564 -825.431159091 -825.431159091 Force two-norm initial, final = 0.955387 1.57471e-05 Force max component initial, final = 0.913587 6.92505e-06 Final line search alpha, max atom move = 1 6.92505e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58648 | 0.58648 | 0.58648 | 0.0 | 76.71 Neigh | 0.082901 | 0.082901 | 0.082901 | 0.0 | 10.84 Comm | 0.029225 | 0.029225 | 0.029225 | 0.0 | 3.82 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.06 Other | | 0.06538 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420369 -825.44583 -825.44583 -86.567524 19.538574 -33.638429 -245.60272 -825.44583 0 1420400 -825.44587 -825.44587 -2.2730302 -25.095061 14.225556 4.0504145 -825.44587 0 1420500 -825.44588 -825.44588 0.9825009 -0.38852537 1.6521832 1.6838449 -825.44588 0 1420600 -825.44588 -825.44588 0.59229258 0.77285279 0.39483564 0.60918932 -825.44588 0 1420700 -825.44588 -825.44588 1.3523989 0.94805812 0.89052552 2.2186131 -825.44588 0 1420774 -825.44588 -825.44588 -0.026615314 -0.040059079 -0.077792839 0.038005975 -825.44588 0 Loop time of 0.581217 on 1 procs for 405 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 = -825.445826545 -825.445876805 -825.445876805 Force two-norm initial, final = 0.299314 0.000117397 Force max component initial, final = 0.288938 9.15174e-05 Final line search alpha, max atom move = 1 9.15174e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44658 | 0.44658 | 0.44658 | 0.0 | 76.84 Neigh | 0.061695 | 0.061695 | 0.061695 | 0.0 | 10.61 Comm | 0.022166 | 0.022166 | 0.022166 | 0.0 | 3.81 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.06 Other | | 0.05034 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 Neighbor list builds = 68 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 : 1420774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420774 -825.52652 -825.52652 -360.06554 171.91831 -139.73973 -1112.3752 -825.52652 0 1420800 -825.52779 -825.52779 -31.964089 -44.866227 -7.0712359 -43.954804 -825.52779 0 1420900 -825.52793 -825.52793 -4.6790427 16.782152 -20.434028 -10.385252 -825.52793 0 1421000 -825.52793 -825.52793 -1.3340681 1.5024251 1.8672283 -7.3718576 -825.52793 0 1421100 -825.52793 -825.52793 0.16280095 0.88176722 -0.1504038 -0.24296058 -825.52793 0 1421200 -825.52793 -825.52793 0.038120085 0.047326328 0.038051541 0.028982387 -825.52793 0 1421300 -825.52793 -825.52793 -0.0015146223 -0.0005241781 -0.0024793939 -0.0015402949 -825.52793 0 1421400 -825.52793 -825.52793 -0.00011226529 -3.2365658e-06 -0.00038636923 5.2809938e-05 -825.52793 0 1421500 -825.52793 -825.52793 1.8305342e-06 -3.1996806e-05 -1.9903082e-05 5.7391491e-05 -825.52793 0 1421547 -825.52793 -825.52793 1.8779829e-06 -5.205576e-06 9.4351024e-06 1.4044223e-06 -825.52793 0 Loop time of 1.10552 on 1 procs for 773 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 = -825.526521599 -825.527931378 -825.527931378 Force two-norm initial, final = 1.3795 1.36173e-08 Force max component initial, final = 1.30862 1.10988e-08 Final line search alpha, max atom move = 1 1.10988e-08 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86031 | 0.86031 | 0.86031 | 0.0 | 77.82 Neigh | 0.1073 | 0.1073 | 0.1073 | 0.0 | 9.71 Comm | 0.041384 | 0.041384 | 0.041384 | 0.0 | 3.74 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.06 Other | | 0.0957 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 118 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421547 -825.67247 -825.67247 -640.46161 278.15727 -245.71785 -1953.8242 -825.67247 0 1421600 -825.67687 -825.67687 -119.3541 -226.42968 -192.24479 60.612167 -825.67687 0 1421700 -825.67705 -825.67705 -18.065688 -39.729656 8.8238699 -23.291279 -825.67705 0 1421800 -825.67705 -825.67705 -0.026659046 -2.3488714 1.6020934 0.66680087 -825.67705 0 1421900 -825.67705 -825.67705 -0.82783658 -0.69947558 -0.91118693 -0.87284722 -825.67705 0 1422000 -825.67705 -825.67705 -0.070679754 -0.17460893 0.14221789 -0.17964822 -825.67705 0 1422100 -825.67705 -825.67705 0.0021995711 0.0031347488 0.0056438534 -0.0021798889 -825.67705 0 1422123 -825.67705 -825.67705 -0.0015785326 0.0025923807 -0.0070154327 -0.00031254573 -825.67705 0 Loop time of 0.87207 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.672466781 -825.677050077 -825.677050077 Force two-norm initial, final = 2.42288 1.00648e-05 Force max component initial, final = 2.29833 8.2513e-06 Final line search alpha, max atom move = 1 8.2513e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63812 | 0.63812 | 0.63812 | 0.0 | 73.17 Neigh | 0.12756 | 0.12756 | 0.12756 | 0.0 | 14.63 Comm | 0.034071 | 0.034071 | 0.034071 | 0.0 | 3.91 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.05 Other | | 0.07174 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422123 -825.88305 -825.88305 -930.1817 351.48016 -361.7034 -2780.3219 -825.88305 0 1422200 -825.89241 -825.89241 58.596656 53.156659 155.16857 -32.535258 -825.89241 0 1422300 -825.89251 -825.89251 0.24155817 2.8230178 0.49780873 -2.596152 -825.89251 0 1422400 -825.89251 -825.89251 1.4715408 -0.52502658 1.2271689 3.7124801 -825.89251 0 1422500 -825.89251 -825.89251 -0.059870036 -0.013971244 -0.086577274 -0.07906159 -825.89251 0 1422600 -825.89251 -825.89251 -0.0032126907 -0.011359166 0.0071527513 -0.0054316575 -825.89251 0 1422700 -825.89251 -825.89251 -0.00028095124 -0.00040524926 -0.00022411729 -0.00021348718 -825.89251 0 1422800 -825.89251 -825.89251 -0.00014077189 -0.00028722792 -6.2678018e-05 -7.240975e-05 -825.89251 0 1422900 -825.89251 -825.89251 -1.4695282e-08 -1.7970564e-08 -9.9809788e-09 -1.6134304e-08 -825.89251 0 1422909 -825.89251 -825.89251 3.8247282e-08 5.337067e-08 3.2209516e-08 2.916166e-08 -825.89251 0 Loop time of 1.12435 on 1 procs for 786 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 = -825.883053495 -825.892511199 -825.892511199 Force two-norm initial, final = 3.44299 9.79491e-11 Force max component initial, final = 3.27007 6.27561e-11 Final line search alpha, max atom move = 1 6.27561e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86667 | 0.86667 | 0.86667 | 0.0 | 77.08 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 10.39 Comm | 0.042705 | 0.042705 | 0.042705 | 0.0 | 3.80 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.06 Other | | 0.09739 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422909 -826.15709 -826.15709 -1161.0354 462.67018 -444.32989 -3501.4464 -826.15709 0 1423000 -826.17238 -826.17238 54.757782 50.257443 128.116 -14.100092 -826.17238 0 1423100 -826.17259 -826.17259 69.909821 14.822901 214.74595 -19.839389 -826.17259 0 1423200 -826.1726 -826.1726 -5.4093598 -2.2200222 -8.8732646 -5.1347927 -826.1726 0 1423300 -826.1726 -826.1726 0.39193493 1.0153513 0.59887772 -0.43842428 -826.1726 0 1423400 -826.1726 -826.1726 0.18857529 0.099715841 0.52779353 -0.061783514 -826.1726 0 1423500 -826.1726 -826.1726 0.22596078 0.1850932 0.54129477 -0.048505647 -826.1726 0 1423600 -826.1726 -826.1726 0.12568373 -0.096845339 0.58047886 -0.10658232 -826.1726 0 1423700 -826.1726 -826.1726 0.021941013 0.016528734 0.0088717514 0.040422553 -826.1726 0 1423800 -826.1726 -826.1726 9.1694381e-05 0.00066363341 -0.00016367963 -0.00022487064 -826.1726 0 1423894 -826.1726 -826.1726 1.6670878e-07 1.2544122e-07 -8.1029304e-08 4.5571443e-07 -826.1726 0 Loop time of 1.40709 on 1 procs for 985 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 = -826.157093648 -826.172598464 -826.172598464 Force two-norm initial, final = 4.34057 3.25599e-09 Force max component initial, final = 4.11731 7.23602e-10 Final line search alpha, max atom move = 1 7.23602e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0877 | 1.0877 | 1.0877 | 0.0 | 77.30 Neigh | 0.14298 | 0.14298 | 0.14298 | 0.0 | 10.16 Comm | 0.053315 | 0.053315 | 0.053315 | 0.0 | 3.79 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.06 Other | | 0.1221 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423894 -826.4896 -826.4896 -1375.8394 574.73343 -541.23513 -4161.0166 -826.4896 0 1423900 -826.50473 -826.50473 191.46914 565.61069 -136.93878 145.7355 -826.50473 0 1424000 -826.51173 -826.51173 2.6457135 6.9555802 11.063432 -10.081871 -826.51173 0 1424100 -826.51182 -826.51182 0.22598002 -1.1585622 3.7515788 -1.9150765 -826.51182 0 1424200 -826.51183 -826.51183 -2.3920316 -0.28514421 -0.11942504 -6.7715257 -826.51183 0 1424300 -826.51183 -826.51183 -0.56534079 -1.3759425 3.9135317 -4.2336115 -826.51183 0 1424400 -826.51183 -826.51183 0.74064426 0.40025046 0.20830925 1.6133731 -826.51183 0 1424500 -826.51183 -826.51183 -0.068713583 -0.2456078 0.043497837 -0.0040307882 -826.51183 0 1424600 -826.51183 -826.51183 -1.1011762 -1.1938001 -1.2058202 -0.90390827 -826.51183 0 1424700 -826.51183 -826.51183 -0.0038532536 -0.045411098 -0.027928345 0.061779683 -826.51183 0 1424800 -826.51183 -826.51183 -3.0948063e-05 1.5309984e-07 2.2214181e-05 -0.00011521147 -826.51183 0 1424900 -826.51183 -826.51183 5.4497372e-08 -1.8935616e-08 6.2269856e-08 1.2015788e-07 -826.51183 0 1424936 -826.51183 -826.51183 2.0788385e-08 -1.3255269e-08 2.2297271e-08 5.3323154e-08 -826.51183 0 Loop time of 1.46102 on 1 procs for 1042 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 = -826.489599046 -826.511829937 -826.511829937 Force two-norm initial, final = 5.16345 8.27998e-11 Force max component initial, final = 4.89156 6.26869e-11 Final line search alpha, max atom move = 1 6.26869e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1493 | 1.1493 | 1.1493 | 0.0 | 78.66 Neigh | 0.12728 | 0.12728 | 0.12728 | 0.0 | 8.71 Comm | 0.054896 | 0.054896 | 0.054896 | 0.0 | 3.76 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.06 Other | | 0.1285 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424936 -826.86986 -826.86986 -1551.9433 641.87357 -658.26532 -4639.4382 -826.86986 0 1425000 -826.89759 -826.89759 -26.073749 -17.741315 -3.0858435 -57.394088 -826.89759 0 1425100 -826.89816 -826.89816 -18.137321 -2.507381 -40.97564 -10.928943 -826.89816 0 1425200 -826.89817 -826.89817 -1.196092 -2.2774302 -0.58818055 -0.7226653 -826.89817 0 1425300 -826.89817 -826.89817 -0.37115326 -8.3678526 3.4674772 3.7869156 -826.89817 0 1425400 -826.89817 -826.89817 0.31742962 0.57466279 0.86166176 -0.4840357 -826.89817 0 1425500 -826.89817 -826.89817 0.055969795 0.070676566 0.051950155 0.045282665 -826.89817 0 1425600 -826.89817 -826.89817 0.0058840375 0.0081813898 -0.01671811 0.026188833 -826.89817 0 1425700 -826.89817 -826.89817 0.0010491572 0.0008865102 0.00075489561 0.0015060659 -826.89817 0 1425796 -826.89817 -826.89817 7.519317e-07 8.5038855e-07 5.9383437e-07 8.1157219e-07 -826.89817 0 Loop time of 1.21137 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 = -826.86986066 -826.898168419 -826.898168419 Force two-norm initial, final = 5.76692 1.54874e-09 Force max component initial, final = 5.45222 9.98908e-10 Final line search alpha, max atom move = 1 9.98908e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95009 | 0.95009 | 0.95009 | 0.0 | 78.43 Neigh | 0.10912 | 0.10912 | 0.10912 | 0.0 | 9.01 Comm | 0.045363 | 0.045363 | 0.045363 | 0.0 | 3.74 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.06 Other | | 0.1059 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425796 -827.2773 -827.2773 -1647.0069 671.91025 -754.98357 -4857.9475 -827.2773 0 1425800 -827.29433 -827.29433 -114.14853 701.24215 3527.0543 -4570.742 -827.29433 0 1425900 -827.30819 -827.30819 -15.547285 -36.66014 22.48715 -32.468864 -827.30819 0 1426000 -827.30858 -827.30858 -4.1551113 -0.65689447 -11.172486 -0.63595314 -827.30858 0 1426100 -827.30858 -827.30858 -0.35931137 0.63898665 -0.64681602 -1.0701047 -827.30858 0 1426176 -827.30858 -827.30858 0.10214677 0.044218767 0.044531131 0.21769042 -827.30858 0 Loop time of 0.642115 on 1 procs for 380 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 = -827.277302498 -827.308579817 -827.308579817 Force two-norm initial, final = 6.04954 0.000396727 Force max component initial, final = 5.70695 0.000255749 Final line search alpha, max atom move = 1 0.000255749 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41966 | 0.41966 | 0.41966 | 0.0 | 65.36 Neigh | 0.1471 | 0.1471 | 0.1471 | 0.0 | 22.91 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 4.17 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.05 Other | | 0.04816 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426176 -827.67335 -827.67335 -1549.4155 720.63597 -788.61632 -4580.2662 -827.67335 0 1426200 -827.69814 -827.69814 -53.648945 92.086136 68.755931 -321.7889 -827.69814 0 1426300 -827.70152 -827.70152 -31.809347 360.53884 -173.51346 -282.45342 -827.70152 0 1426400 -827.70172 -827.70172 2.449004 7.0470888 1.0481267 -0.74820365 -827.70172 0 1426500 -827.70172 -827.70172 -0.90562308 0.45467531 -2.9763977 -0.19514687 -827.70172 0 1426600 -827.70172 -827.70172 -3.618439 -9.8002694 -0.55682421 -0.49822345 -827.70172 0 1426700 -827.70172 -827.70172 0.028316438 -0.034696198 -0.18163495 0.30128046 -827.70172 0 1426800 -827.70172 -827.70172 0.030589709 0.032124614 0.025964061 0.033680453 -827.70172 0 1426900 -827.70172 -827.70172 0.0015804333 0.032716563 -0.033474823 0.0054995591 -827.70172 0 1427000 -827.70172 -827.70172 3.4293232e-07 -5.5584403e-06 1.0823845e-05 -4.2366072e-06 -827.70172 0 1427022 -827.70172 -827.70172 5.8437483e-08 4.1405311e-06 -4.4425224e-06 4.7730373e-07 -827.70172 0 Loop time of 1.27716 on 1 procs for 846 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 = -827.67334683 -827.701724913 -827.701724913 Force two-norm initial, final = 5.73613 7.37779e-09 Force max component initial, final = 5.37875 5.21571e-09 Final line search alpha, max atom move = 1 5.21571e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92935 | 0.92935 | 0.92935 | 0.0 | 72.77 Neigh | 0.19021 | 0.19021 | 0.19021 | 0.0 | 14.89 Comm | 0.050729 | 0.050729 | 0.050729 | 0.0 | 3.97 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.106 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 210 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427022 -827.99879 -827.99879 -1274.1964 698.10373 -779.9371 -3740.756 -827.99879 0 1427100 -828.01697 -828.01697 31.757545 59.57326 -23.895013 59.594387 -828.01697 0 1427200 -828.01736 -828.01736 -25.339356 -22.138999 -36.657745 -17.221324 -828.01736 0 1427300 -828.01736 -828.01736 -6.6438703 0.97919749 -11.545595 -9.3652128 -828.01736 0 1427400 -828.01736 -828.01736 0.12982841 -0.39414082 0.963641 -0.18001495 -828.01736 0 1427500 -828.01736 -828.01736 0.035143987 0.05880902 0.076428708 -0.029805766 -828.01736 0 1427600 -828.01736 -828.01736 -0.14115842 -0.1858251 0.018678087 -0.25632825 -828.01736 0 1427700 -828.01736 -828.01736 -0.040291984 -0.059250252 -0.0669497 0.0053239991 -828.01736 0 1427800 -828.01736 -828.01736 0.00016475217 0.0079928502 -0.00029067379 -0.0072079199 -828.01736 0 1427900 -828.01736 -828.01736 2.835358e-05 5.9123831e-05 6.5286759e-05 -3.9349849e-05 -828.01736 0 1428000 -828.01736 -828.01736 -8.9936486e-08 -5.9858336e-07 6.8372104e-07 -3.5494714e-07 -828.01736 0 1428023 -828.01736 -828.01736 9.1828795e-08 1.7039646e-07 1.3028658e-07 -2.5196654e-08 -828.01736 0 Loop time of 1.41957 on 1 procs for 1001 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 = -827.998785423 -828.017360959 -828.017360959 Force two-norm initial, final = 4.73088 3.59237e-10 Force max component initial, final = 4.39141 1.99948e-10 Final line search alpha, max atom move = 1 1.99948e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1041 | 1.1041 | 1.1041 | 0.0 | 77.77 Neigh | 0.13656 | 0.13656 | 0.13656 | 0.0 | 9.62 Comm | 0.053809 | 0.053809 | 0.053809 | 0.0 | 3.79 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.1241 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428023 -828.17799 -828.17799 -673.29018 670.31365 -694.67618 -1995.508 -828.17799 0 1428100 -828.18324 -828.18324 12.801145 -46.589852 98.952771 -13.959485 -828.18324 0 1428200 -828.18336 -828.18336 -14.236291 -22.780252 -4.1703217 -15.758299 -828.18336 0 1428300 -828.18336 -828.18336 0.43360215 0.31630245 0.7616919 0.22281211 -828.18336 0 1428400 -828.18336 -828.18336 -0.3461071 3.1101236 -2.9794857 -1.1689593 -828.18336 0 1428500 -828.18336 -828.18336 -0.001201249 0.00042042795 -0.026618867 0.022594692 -828.18336 0 1428600 -828.18336 -828.18336 0.0019990185 0.0025286768 0.0040055868 -0.00053720821 -828.18336 0 1428700 -828.18336 -828.18336 -0.00014549951 5.4215942e-05 -0.00019713818 -0.0002935763 -828.18336 0 1428800 -828.18336 -828.18336 1.8216696e-06 9.6557043e-07 1.5876412e-06 2.9117971e-06 -828.18336 0 1428816 -828.18336 -828.18336 -6.3374008e-07 -1.2664709e-06 9.7432267e-08 -7.3218166e-07 -828.18336 0 Loop time of 1.13148 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.177994276 -828.183360287 -828.183360287 Force two-norm initial, final = 2.69046 1.72499e-09 Force max component initial, final = 2.34197 1.48595e-09 Final line search alpha, max atom move = 1 1.48595e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87402 | 0.87402 | 0.87402 | 0.0 | 77.25 Neigh | 0.11586 | 0.11586 | 0.11586 | 0.0 | 10.24 Comm | 0.042758 | 0.042758 | 0.042758 | 0.0 | 3.78 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.06 Other | | 0.09799 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428816 -828.14371 -828.14371 166.09238 587.96103 -529.05091 439.367 -828.14371 0 1428900 -828.14399 -828.14399 5.1837464 3.8814183 3.131397 8.538424 -828.14399 0 1429000 -828.14399 -828.14399 -0.13929128 -1.1982472 -0.031751084 0.81212446 -828.14399 0 1429100 -828.14399 -828.14399 0.14045896 0.18897807 0.19480225 0.037596556 -828.14399 0 1429200 -828.14399 -828.14399 -0.060287037 -0.08219062 0.0067863383 -0.10545683 -828.14399 0 1429300 -828.14399 -828.14399 0.0051027768 0.0046555834 0.0026264273 0.0080263195 -828.14399 0 1429400 -828.14399 -828.14399 -7.7603529e-05 0.00064358279 -0.00055489407 -0.00032149931 -828.14399 0 1429500 -828.14399 -828.14399 -4.2656177e-05 1.5414104e-05 -0.00033529776 0.00019191512 -828.14399 0 1429600 -828.14399 -828.14399 2.0864808e-08 5.1005184e-08 2.5094048e-08 -1.3504807e-08 -828.14399 0 1429666 -828.14399 -828.14399 -5.8398223e-08 -7.780062e-08 -2.6454444e-08 -7.0939604e-08 -828.14399 0 Loop time of 1.13981 on 1 procs for 850 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 = -828.143705853 -828.143991368 -828.143991368 Force two-norm initial, final = 1.07242 1.28098e-10 Force max component initial, final = 0.689951 9.12931e-11 Final line search alpha, max atom move = 1 9.12931e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93918 | 0.93918 | 0.93918 | 0.0 | 82.40 Neigh | 0.054191 | 0.054191 | 0.054191 | 0.0 | 4.75 Comm | 0.041167 | 0.041167 | 0.041167 | 0.0 | 3.61 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.07 Other | | 0.1043 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1429666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429666 -827.88073 -827.88073 1102.9582 401.65109 -242.30001 3149.5236 -827.88073 0 1429700 -827.89189 -827.89189 -62.115275 -68.689561 -87.589964 -30.066299 -827.89189 0 1429800 -827.89271 -827.89271 -7.7325413 -7.8129222 -5.4941463 -9.8905555 -827.89271 0 1429900 -827.89272 -827.89272 -1.8307311 0.61198075 -5.3740402 -0.730134 -827.89272 0 1430000 -827.89272 -827.89272 -0.66279289 -1.9425594 0.94368663 -0.98950585 -827.89272 0 1430100 -827.89272 -827.89272 -0.06530157 -0.13557815 -0.014576441 -0.045750119 -827.89272 0 1430200 -827.89272 -827.89272 5.570349e-05 7.4156009e-05 -4.3112566e-05 0.00013606703 -827.89272 0 1430300 -827.89272 -827.89272 9.8723579e-07 -1.0271155e-06 -8.2898768e-07 4.8178105e-06 -827.89272 0 1430363 -827.89272 -827.89272 4.3575032e-08 -4.5680187e-08 2.9741223e-08 1.4666406e-07 -827.89272 0 Loop time of 1.00594 on 1 procs for 697 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 = -827.880732977 -827.892718535 -827.892718535 Force two-norm initial, final = 3.89234 2.08157e-10 Force max component initial, final = 3.69597 1.72102e-10 Final line search alpha, max atom move = 1 1.72102e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76725 | 0.76725 | 0.76725 | 0.0 | 76.27 Neigh | 0.1122 | 0.1122 | 0.1122 | 0.0 | 11.15 Comm | 0.03856 | 0.03856 | 0.03856 | 0.0 | 3.83 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.06 Other | | 0.08719 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 124 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430363 -827.44297 -827.44297 1907.8661 208.53241 18.354134 5496.7117 -827.44297 0 1430400 -827.47472 -827.47472 56.961091 91.86042 -290.69736 369.72021 -827.47472 0 1430500 -827.47729 -827.47729 -43.396853 -78.236054 -24.599935 -27.354572 -827.47729 0 1430600 -827.47734 -827.47734 -1.4102429 0.95603221 -7.084163 1.8974021 -827.47734 0 1430700 -827.47734 -827.47734 -0.21133288 1.0478456 1.3298087 -3.011653 -827.47734 0 1430800 -827.47734 -827.47734 0.069682985 0.17237329 -0.043218439 0.079894108 -827.47734 0 1430892 -827.47734 -827.47734 0.036245987 -0.05909228 0.027272301 0.14055794 -827.47734 0 Loop time of 0.886555 on 1 procs for 529 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 = -827.442965417 -827.47734082 -827.47734082 Force two-norm initial, final = 6.72552 0.000188628 Force max component initial, final = 6.45175 0.000164967 Final line search alpha, max atom move = 1 0.000164967 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.583 | 0.583 | 0.583 | 0.0 | 65.76 Neigh | 0.19996 | 0.19996 | 0.19996 | 0.0 | 22.55 Comm | 0.036922 | 0.036922 | 0.036922 | 0.0 | 4.16 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.05 Other | | 0.06608 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 220 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430892 -826.91934 -826.91934 2332.7292 -112.13692 180.7437 6929.5808 -826.91934 0 1430900 -826.95548 -826.95548 -1236.0497 -1256.3704 -3144.3248 692.54617 -826.95548 0 1431000 -826.97183 -826.97183 -85.123311 -97.024119 -134.16352 -24.182295 -826.97183 0 1431100 -826.97191 -826.97191 2.0122859 7.4714016 -0.38702385 -1.0475201 -826.97191 0 1431200 -826.97192 -826.97192 -2.2101533 -2.0018573 -4.7233671 0.094764589 -826.97192 0 1431300 -826.97192 -826.97192 0.043735027 0.017296352 0.03989962 0.074009109 -826.97192 0 1431400 -826.97192 -826.97192 0.016681667 0.040049694 0.11407414 -0.10407883 -826.97192 0 1431500 -826.97192 -826.97192 -0.0011477185 -0.00067224487 -0.00037544078 -0.0023954698 -826.97192 0 1431600 -826.97192 -826.97192 0.00037915293 -0.0011125749 0.0018390107 0.00041102303 -826.97192 0 1431700 -826.97192 -826.97192 -1.1298154e-07 1.4636081e-07 -5.3826651e-07 5.2961074e-08 -826.97192 0 1431763 -826.97192 -826.97192 -9.1419133e-09 5.1074206e-09 -5.4380201e-09 -2.7095141e-08 -826.97192 0 Loop time of 1.25823 on 1 procs for 871 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 = -826.919340765 -826.971917636 -826.971917636 Force two-norm initial, final = 8.47597 5.4854e-11 Force max component initial, final = 8.13649 3.18117e-11 Final line search alpha, max atom move = 1 3.18117e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95915 | 0.95915 | 0.95915 | 0.0 | 76.23 Neigh | 0.14231 | 0.14231 | 0.14231 | 0.0 | 11.31 Comm | 0.04844 | 0.04844 | 0.04844 | 0.0 | 3.85 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.1074 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 157 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431763 -826.38242 -826.38242 2535.832 -228.21804 279.70594 7556.008 -826.38242 0 1431800 -826.43956 -826.43956 -256.45633 -692.11359 716.72419 -793.97959 -826.43956 0 1431900 -826.44236 -826.44236 1.8312433 -197.06425 103.76539 98.792591 -826.44236 0 1432000 -826.44247 -826.44247 -5.6370662 -10.62351 -0.49058083 -5.7971081 -826.44247 0 1432100 -826.44247 -826.44247 -0.75628026 -1.6196343 -1.0505394 0.40133288 -826.44247 0 1432200 -826.44247 -826.44247 -0.92805062 2.4554278 -6.7689438 1.5293641 -826.44247 0 1432300 -826.44247 -826.44247 -0.10682281 -0.94533284 -0.24384571 0.86871013 -826.44247 0 1432400 -826.44248 -826.44248 -0.24294629 -0.30558293 -0.24996075 -0.17329519 -826.44248 0 1432500 -826.44248 -826.44248 0.00031084747 0.00019144475 0.00049009944 0.00025099821 -826.44248 0 1432600 -826.44248 -826.44248 2.7662352e-07 5.3135474e-06 -5.0020526e-06 5.1837581e-07 -826.44248 0 1432663 -826.44248 -826.44248 -6.5485579e-08 -8.4037929e-08 -5.1665992e-08 -6.0752815e-08 -826.44248 0 Loop time of 1.36052 on 1 procs for 900 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 = -826.38242424 -826.442475121 -826.442475121 Force two-norm initial, final = 9.23811 1.67368e-10 Force max component initial, final = 8.87593 9.87786e-11 Final line search alpha, max atom move = 1 9.87786e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98885 | 0.98885 | 0.98885 | 0.0 | 72.68 Neigh | 0.20377 | 0.20377 | 0.20377 | 0.0 | 14.98 Comm | 0.054112 | 0.054112 | 0.054112 | 0.0 | 3.98 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.06 Other | | 0.1128 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432663 -825.87717 -825.87717 2442.2824 -384.13589 310.55161 7400.4316 -825.87717 0 1432700 -825.93063 -825.93063 -279.59531 237.36806 -115.88146 -960.27254 -825.93063 0 1432800 -825.93397 -825.93397 -27.126398 -87.558135 32.925683 -26.746741 -825.93397 0 1432900 -825.93404 -825.93404 -0.27569142 18.732916 -17.617229 -1.942761 -825.93404 0 1433000 -825.93405 -825.93405 -0.95507227 -2.5551781 1.2390723 -1.549111 -825.93405 0 1433100 -825.93405 -825.93405 0.11141014 0.094720022 0.22148775 0.018022654 -825.93405 0 1433200 -825.93405 -825.93405 -0.072042628 0.087745027 0.014140078 -0.31801299 -825.93405 0 1433300 -825.93405 -825.93405 -0.028011777 -0.064734703 -0.12138684 0.10208621 -825.93405 0 1433400 -825.93405 -825.93405 0.030188009 0.037245209 0.0098690076 0.043449811 -825.93405 0 1433500 -825.93405 -825.93405 -0.0034765811 -0.017052058 0.00096252621 0.0056597882 -825.93405 0 1433591 -825.93405 -825.93405 -0.00051567001 -0.0049786091 0.0082093797 -0.0047777806 -825.93405 0 Loop time of 1.37178 on 1 procs for 928 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 = -825.87716748 -825.934051401 -825.934051401 Force two-norm initial, final = 9.05393 1.27806e-05 Force max component initial, final = 8.69745 9.65232e-06 Final line search alpha, max atom move = 1 9.65232e-06 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0282 | 1.0282 | 1.0282 | 0.0 | 74.95 Neigh | 0.17304 | 0.17304 | 0.17304 | 0.0 | 12.61 Comm | 0.053337 | 0.053337 | 0.053337 | 0.0 | 3.89 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.06 Other | | 0.1162 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59529 ave 59529 max 59529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59529 Ave neighs/atom = 513.181 Neighbor list builds = 189 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433591 -826.13695 -826.13695 -897.0725 -195.40485 215.01128 -2710.8239 -826.13695 0 1433600 -826.14359 -826.14359 -846.77482 -401.59791 -2339.4066 200.68007 -826.14359 0 1433700 -826.14596 -826.14596 -78.668387 -219.94685 -40.859105 24.800798 -826.14596 0 1433800 -826.14606 -826.14606 2.2391365 3.2419519 1.2473181 2.2281396 -826.14606 0 1433900 -826.14606 -826.14606 0.44823226 1.3665923 -5.6565912 5.6346957 -826.14606 0 1434000 -826.14606 -826.14606 1.2302796 1.3286472 1.6834859 0.67870575 -826.14606 0 1434100 -826.14606 -826.14606 0.10151597 0.26888103 -0.052110374 0.087777261 -826.14606 0 1434200 -826.14606 -826.14606 -0.010194286 -0.0056583499 -0.010074775 -0.014849734 -826.14606 0 1434300 -826.14606 -826.14606 -1.2302284e-05 -1.762028e-06 -4.928338e-05 1.4138554e-05 -826.14606 0 1434400 -826.14606 -826.14606 5.3476246e-07 -3.5219229e-06 5.5117898e-06 -3.8557949e-07 -826.14606 0 1434497 -826.14606 -826.14606 -1.8937061e-09 3.6807221e-08 -8.3247432e-09 -3.4163596e-08 -826.14606 0 Loop time of 1.33583 on 1 procs for 906 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 = -826.136948777 -826.146060957 -826.146060957 Force two-norm initial, final = 3.3259 7.18999e-11 Force max component initial, final = 3.18749 4.32707e-11 Final line search alpha, max atom move = 1 4.32707e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 75.24 Neigh | 0.16404 | 0.16404 | 0.16404 | 0.0 | 12.28 Comm | 0.05172 | 0.05172 | 0.05172 | 0.0 | 3.87 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.1141 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59577 ave 59577 max 59577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59577 Ave neighs/atom = 513.595 Neighbor list builds = 180 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 : 1434497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434497 -825.64241 -825.64241 2220.0618 -481.99966 380.34313 6761.8418 -825.64241 0 1434500 -825.64856 -825.64856 2507.7881 1148.9767 605.67622 5768.7115 -825.64856 0 1434600 -825.68887 -825.68887 -29.286701 18.647988 -40.596878 -65.911213 -825.68887 0 1434700 -825.68924 -825.68924 6.0066213 -5.8616735 10.741388 13.140149 -825.68924 0 1434800 -825.68925 -825.68925 0.70648706 0.51897556 0.8664788 0.73400683 -825.68925 0 1434900 -825.68925 -825.68925 -1.6589701 -1.8840027 -3.6539248 0.5610171 -825.68925 0 1435000 -825.68925 -825.68925 -2.1470641 -2.4743059 -1.7824031 -2.1844835 -825.68925 0 1435100 -825.68925 -825.68925 -0.046427785 -0.048665159 -0.022358287 -0.068259908 -825.68925 0 1435200 -825.68925 -825.68925 -0.056104346 0.025707676 -0.053558941 -0.14046177 -825.68925 0 1435300 -825.68925 -825.68925 0.00055984106 0.00041976959 0.00051885521 0.00074089839 -825.68925 0 1435382 -825.68925 -825.68925 2.3673737e-07 -4.3267295e-07 1.0765208e-06 6.6364212e-08 -825.68925 0 Loop time of 1.29462 on 1 procs for 885 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 = -825.642408429 -825.689247733 -825.689247733 Force two-norm initial, final = 8.27872 2.17263e-09 Force max component initial, final = 7.94917 1.26606e-09 Final line search alpha, max atom move = 1 1.26606e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9792 | 0.9792 | 0.9792 | 0.0 | 75.64 Neigh | 0.15569 | 0.15569 | 0.15569 | 0.0 | 12.03 Comm | 0.049785 | 0.049785 | 0.049785 | 0.0 | 3.85 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.06 Other | | 0.109 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435382 -825.25251 -825.25251 1925.0191 -497.36565 355.48108 5916.9418 -825.25251 0 1435400 -825.28483 -825.28483 -155.57667 -423.78769 47.962709 -90.905023 -825.28483 0 1435500 -825.28913 -825.28913 -6.3055957 -5.0574137 1.280757 -15.14013 -825.28913 0 1435600 -825.28916 -825.28916 1.1830926 0.9358141 -2.2609517 4.8744154 -825.28916 0 1435700 -825.28916 -825.28916 2.3646514 1.3847016 5.3025809 0.40667188 -825.28916 0 1435800 -825.28916 -825.28916 -0.30315315 -0.70480306 -0.79196192 0.58730552 -825.28916 0 1435900 -825.28916 -825.28916 0.35412703 0.42174115 0.35200589 0.28863405 -825.28916 0 1436000 -825.28916 -825.28916 -0.016707352 0.0096332827 -0.12853579 0.068780447 -825.28916 0 1436100 -825.28916 -825.28916 -0.0035182182 0.0043680084 -0.0028809657 -0.012041697 -825.28916 0 1436200 -825.28916 -825.28916 0.0016702789 0.0021328928 0.0046864055 -0.0018084617 -825.28916 0 1436300 -825.28916 -825.28916 8.4349207e-06 -0.00012520884 3.1419292e-05 0.00011909431 -825.28916 0 1436321 -825.28916 -825.28916 -4.3707041e-06 -9.3605768e-05 2.9459448e-06 7.7547711e-05 -825.28916 0 Loop time of 1.30967 on 1 procs for 939 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 = -825.252509835 -825.289159747 -825.289159747 Force two-norm initial, final = 7.25631 1.51352e-07 Force max component initial, final = 6.95909 1.10146e-07 Final line search alpha, max atom move = 1 1.10146e-07 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0389 | 1.0389 | 1.0389 | 0.0 | 79.33 Neigh | 0.10502 | 0.10502 | 0.10502 | 0.0 | 8.02 Comm | 0.049045 | 0.049045 | 0.049045 | 0.0 | 3.74 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.06 Other | | 0.1157 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 114 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 : 1436321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436321 -824.92643 -824.92643 1635.6616 -468.28132 294.9945 5080.2715 -824.92643 0 1436400 -824.95259 -824.95259 -18.875279 35.433078 -30.775011 -61.283904 -824.95259 0 1436500 -824.95306 -824.95306 1.7479027 1.8531033 6.7362676 -3.3456628 -824.95306 0 1436600 -824.95307 -824.95307 -4.0186276 -1.4028234 -8.7944747 -1.8585848 -824.95307 0 1436700 -824.95307 -824.95307 1.3355362 2.6471045 0.57355543 0.78594855 -824.95307 0 1436800 -824.95307 -824.95307 0.02923155 0.0049712743 0.046362196 0.036361179 -824.95307 0 1436900 -824.95307 -824.95307 1.4506536e-05 -1.5060798e-05 6.3455922e-05 -4.875516e-06 -824.95307 0 1437000 -824.95307 -824.95307 -1.280199e-06 -6.7846976e-07 -1.9358378e-06 -1.2262893e-06 -824.95307 0 1437025 -824.95307 -824.95307 1.0438606e-07 1.3839192e-06 -1.250998e-06 1.8023698e-07 -824.95307 0 Loop time of 1.03017 on 1 procs for 704 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 = -824.926430345 -824.953068702 -824.953068702 Force two-norm initial, final = 6.2267 2.2199e-09 Force max component initial, final = 5.97753 1.62901e-09 Final line search alpha, max atom move = 1 1.62901e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77922 | 0.77922 | 0.77922 | 0.0 | 75.64 Neigh | 0.12352 | 0.12352 | 0.12352 | 0.0 | 11.99 Comm | 0.039534 | 0.039534 | 0.039534 | 0.0 | 3.84 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.06 Other | | 0.08717 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 136 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 : 1437025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437025 -824.66467 -824.66467 1299.8841 -397.75416 230.97059 4066.4358 -824.66467 0 1437100 -824.68194 -824.68194 -1.1188108 -36.336927 35.113761 -2.133267 -824.68194 0 1437200 -824.68213 -824.68213 -70.081777 -63.474013 -93.352274 -53.419045 -824.68213 0 1437300 -824.68215 -824.68215 0.24666146 -0.3174061 1.9411603 -0.88376978 -824.68215 0 1437400 -824.68215 -824.68215 0.081048785 -0.024235079 -0.66553834 0.93291977 -824.68215 0 1437500 -824.68215 -824.68215 0.1449041 0.26278655 0.26320302 -0.091277256 -824.68215 0 1437600 -824.68215 -824.68215 -0.33229467 -0.23991215 -0.22572422 -0.53124764 -824.68215 0 1437700 -824.68215 -824.68215 -0.077177419 0.0048925009 -0.0070755653 -0.22934919 -824.68215 0 1437800 -824.68215 -824.68215 -0.01630321 -0.093518637 0.048600508 -0.0039915002 -824.68215 0 1437900 -824.68215 -824.68215 0.0026347318 -0.00037366478 0.0048158053 0.0034620548 -824.68215 0 1438000 -824.68215 -824.68215 -0.00084596404 0.0079393222 -0.00921356 -0.0012636543 -824.68215 0 1438100 -824.68215 -824.68215 -0.00014802582 -0.0004783697 0.002337803 -0.0023035108 -824.68215 0 1438200 -824.68215 -824.68215 3.8986987e-09 2.3719549e-08 -2.6988293e-09 -9.3246235e-09 -824.68215 0 1438257 -824.68215 -824.68215 -1.5015736e-09 -1.3770306e-08 2.0964842e-07 -2.0038283e-07 -824.68215 0 Loop time of 1.71637 on 1 procs for 1232 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 = -824.664674309 -824.682154048 -824.682154048 Force two-norm initial, final = 4.98795 3.75657e-10 Force max component initial, final = 4.78636 2.4683e-10 Final line search alpha, max atom move = 1 2.4683e-10 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 79.29 Neigh | 0.13847 | 0.13847 | 0.13847 | 0.0 | 8.07 Comm | 0.063636 | 0.063636 | 0.063636 | 0.0 | 3.71 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.06 Other | | 0.152 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438257 -824.46602 -824.46602 982.7743 -311.13336 169.50735 3089.9489 -824.46602 0 1438300 -824.47574 -824.47574 -57.776035 -65.492597 -88.287663 -19.547846 -824.47574 0 1438400 -824.47621 -824.47621 14.476191 17.817237 7.6154137 17.995923 -824.47621 0 1438500 -824.47623 -824.47623 1.8000921 -7.8865445 -1.4388857 14.725706 -824.47623 0 1438600 -824.47623 -824.47623 -3.3574894 -5.6059238 -3.9369507 -0.52959383 -824.47623 0 1438700 -824.47623 -824.47623 -0.055399049 0.087779476 -0.09799845 -0.15597817 -824.47623 0 1438763 -824.47623 -824.47623 0.33369361 0.31981406 0.55465296 0.12661382 -824.47623 0 Loop time of 0.773179 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.466020035 -824.476234986 -824.476234986 Force two-norm initial, final = 3.79002 0.000802765 Force max component initial, final = 3.63807 0.000653178 Final line search alpha, max atom move = 1 0.000653178 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55991 | 0.55991 | 0.55991 | 0.0 | 72.42 Neigh | 0.11887 | 0.11887 | 0.11887 | 0.0 | 15.37 Comm | 0.030935 | 0.030935 | 0.030935 | 0.0 | 4.00 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.06 Other | | 0.06287 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 130 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 : 1438763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438763 -824.32938 -824.32938 656.17063 -262.01428 115.70033 2114.8258 -824.32938 0 1438800 -824.33397 -824.33397 -45.594602 -38.15552 40.412912 -139.0412 -824.33397 0 1438900 -824.33424 -824.33424 -2.1671923 -3.7108989 -3.0488596 0.25818168 -824.33424 0 1439000 -824.33424 -824.33424 0.94340171 1.3221593 0.63066652 0.87737931 -824.33424 0 1439100 -824.33424 -824.33424 -0.28355443 -0.32984076 0.37933961 -0.90016213 -824.33424 0 1439200 -824.33424 -824.33424 0.124041 0.16042175 0.050364591 0.16133667 -824.33424 0 1439300 -824.33424 -824.33424 -0.20576606 -0.38408456 -0.0092430535 -0.22397057 -824.33424 0 1439400 -824.33424 -824.33424 -0.047024421 -0.023574993 -0.06846684 -0.04903143 -824.33424 0 1439500 -824.33424 -824.33424 -0.046559682 -0.032416577 -0.018678318 -0.08858415 -824.33424 0 1439600 -824.33424 -824.33424 8.2436557e-05 0.00014205268 8.7084778e-05 1.817221e-05 -824.33424 0 1439700 -824.33424 -824.33424 2.8229042e-05 6.4482845e-05 -0.0001786535 0.00019885778 -824.33424 0 1439800 -824.33424 -824.33424 -1.5188922e-06 -1.4204028e-05 5.7737919e-06 3.8735596e-06 -824.33424 0 1439900 -824.33424 -824.33424 -5.5869491e-08 -1.5034537e-07 7.5325188e-08 -9.2588288e-08 -824.33424 0 1440000 -824.33424 -824.33424 -3.3769882e-08 2.2597539e-08 -1.9072524e-07 6.6818059e-08 -824.33424 0 1440100 -824.33424 -824.33424 -6.1059937e-08 -9.7654698e-08 -3.6218376e-08 -4.9306737e-08 -824.33424 0 1440161 -824.33424 -824.33424 -6.6904538e-10 6.0335843e-09 -2.2279325e-09 -5.8127879e-09 -824.33424 0 Loop time of 1.9464 on 1 procs for 1398 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 = -824.329375542 -824.334243034 -824.334243034 Force two-norm initial, final = 2.60024 1.63579e-11 Force max component initial, final = 2.49054 7.10675e-12 Final line search alpha, max atom move = 1 7.10675e-12 Iterations, force evaluations = 1398 2796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5587 | 1.5587 | 1.5587 | 0.0 | 80.08 Neigh | 0.14251 | 0.14251 | 0.14251 | 0.0 | 7.32 Comm | 0.07114 | 0.07114 | 0.07114 | 0.0 | 3.65 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0012341 | 0.0012341 | 0.0012341 | 0.0 | 0.06 Other | | 0.1726 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 154 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440161 -824.25344 -824.25344 401.12707 -86.540565 78.291718 1211.6301 -824.25344 0 1440200 -824.2549 -824.2549 -5.450093 147.30512 -159.93025 -3.7251535 -824.2549 0 1440300 -824.25501 -824.25501 1.4754958 1.6463271 5.8522154 -3.072055 -824.25501 0 1440400 -824.25501 -824.25501 -0.16028341 -0.037005245 -0.032025425 -0.41181957 -824.25501 0 1440500 -824.25501 -824.25501 -0.022297824 -0.032073859 -0.08302303 0.048203418 -824.25501 0 1440600 -824.25501 -824.25501 -0.00045752868 0.00039402519 -0.001018699 -0.00074791221 -824.25501 0 1440700 -824.25501 -824.25501 -1.2059277e-06 -5.712688e-07 -2.0349516e-06 -1.0115626e-06 -824.25501 0 1440800 -824.25501 -824.25501 -1.1230634e-08 -2.9450371e-08 -2.2562753e-08 1.8321223e-08 -824.25501 0 1440882 -824.25501 -824.25501 1.8480607e-08 3.0679192e-08 1.7341752e-08 7.4208782e-09 -824.25501 0 Loop time of 1.01293 on 1 procs for 721 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 = -824.253443959 -824.255011781 -824.255011781 Force two-norm initial, final = 1.48095 4.42301e-11 Force max component initial, final = 1.42711 3.61389e-11 Final line search alpha, max atom move = 1 3.61389e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79988 | 0.79988 | 0.79988 | 0.0 | 78.97 Neigh | 0.084149 | 0.084149 | 0.084149 | 0.0 | 8.31 Comm | 0.037892 | 0.037892 | 0.037892 | 0.0 | 3.74 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.09028 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 1440882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440882 -824.23754 -824.23754 70.125463 -33.150371 9.838473 233.68829 -824.23754 0 1440900 -824.2376 -824.2376 -4.8848936 -23.811633 9.9084216 -0.75146886 -824.2376 0 1441000 -824.23761 -824.23761 2.009437 -4.059043 7.4431804 2.6441736 -824.23761 0 1441100 -824.23761 -824.23761 0.10222265 0.16736198 0.083099052 0.056206927 -824.23761 0 1441189 -824.23761 -824.23761 -0.015922443 0.12955614 0.06723133 -0.2445548 -824.23761 0 Loop time of 0.42142 on 1 procs for 307 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 = -824.237539504 -824.237609842 -824.237609842 Force two-norm initial, final = 0.28964 0.000353161 Force max component initial, final = 0.275275 0.000288075 Final line search alpha, max atom move = 1 0.000288075 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34155 | 0.34155 | 0.34155 | 0.0 | 81.05 Neigh | 0.025696 | 0.025696 | 0.025696 | 0.0 | 6.10 Comm | 0.015513 | 0.015513 | 0.015513 | 0.0 | 3.68 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.06 Other | | 0.03836 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59393 ave 59393 max 59393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59393 Ave neighs/atom = 512.009 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 : 1441189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441189 -824.28178 -824.28178 -185.19363 91.751165 -23.206972 -624.12508 -824.28178 0 1441200 -824.28214 -824.28214 8.5180169 -175.13156 -17.132603 217.81821 -824.28214 0 1441300 -824.28223 -824.28223 -4.0972063 0.13141707 -10.988162 -1.4348743 -824.28223 0 1441400 -824.28223 -824.28223 -0.076754786 0.25403111 1.2527178 -1.7370133 -824.28223 0 1441500 -824.28223 -824.28223 1.7473341 2.1276444 1.2072892 1.9070687 -824.28223 0 1441600 -824.28223 -824.28223 -0.22478251 0.031789413 -0.38490434 -0.32123259 -824.28223 0 1441700 -824.28223 -824.28223 -0.00011617864 -0.0067182683 -0.0027810396 0.009150772 -824.28223 0 1441800 -824.28223 -824.28223 0.00067990507 0.0003983029 0.00075843106 0.00088298123 -824.28223 0 1441900 -824.28223 -824.28223 0.00033578291 0.00033249788 0.00034815009 0.00032670076 -824.28223 0 1442000 -824.28223 -824.28223 8.2572248e-10 1.2600417e-08 2.5642729e-08 -3.5765979e-08 -824.28223 0 1442023 -824.28223 -824.28223 -1.8633437e-08 -1.056375e-08 -1.332194e-08 -3.2014621e-08 -824.28223 0 Loop time of 1.14662 on 1 procs for 834 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 = -824.281780063 -824.282232969 -824.282232969 Force two-norm initial, final = 0.76951 5.87736e-11 Force max component initial, final = 0.735205 3.77126e-11 Final line search alpha, max atom move = 1 3.77126e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92698 | 0.92698 | 0.92698 | 0.0 | 80.84 Neigh | 0.074181 | 0.074181 | 0.074181 | 0.0 | 6.47 Comm | 0.041615 | 0.041615 | 0.041615 | 0.0 | 3.63 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.06 Other | | 0.1029 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 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 : 1442023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442023 -824.38619 -824.38619 -472.94439 173.3173 -83.324808 -1508.8257 -824.38619 0 1442100 -824.38879 -824.38879 -93.122053 -1.2497321 -93.24754 -184.86889 -824.38879 0 1442200 -824.38883 -824.38883 0.32135893 2.4841719 -3.35473 1.8346349 -824.38883 0 1442300 -824.38883 -824.38883 -0.096001561 -0.03979591 -0.14258826 -0.10562051 -824.38883 0 1442400 -824.38883 -824.38883 0.036506034 -0.010879284 -0.035147666 0.15554505 -824.38883 0 1442500 -824.38883 -824.38883 0.014479765 0.0074376741 0.016357602 0.019644019 -824.38883 0 1442600 -824.38883 -824.38883 0.00010285623 0.00017261075 3.0883558e-05 0.00010507438 -824.38883 0 1442700 -824.38883 -824.38883 1.1428834e-07 -1.4616943e-07 2.5547154e-07 2.335629e-07 -824.38883 0 1442726 -824.38883 -824.38883 -2.3724387e-09 -1.8037358e-08 -3.6244996e-09 1.4544541e-08 -824.38883 0 Loop time of 1.00437 on 1 procs for 703 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 = -824.38618721 -824.388832696 -824.388832696 Force two-norm initial, final = 1.85265 3.99627e-11 Force max component initial, final = 1.77728 2.12438e-11 Final line search alpha, max atom move = 1 2.12438e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7819 | 0.7819 | 0.7819 | 0.0 | 77.85 Neigh | 0.096996 | 0.096996 | 0.096996 | 0.0 | 9.66 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 3.75 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.06 Other | | 0.08707 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59373 ave 59373 max 59373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59373 Ave neighs/atom = 511.836 Neighbor list builds = 106 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442726 -824.55171 -824.55171 -743.66852 249.03199 -123.76997 -2356.2676 -824.55171 0 1442800 -824.55814 -824.55814 50.686844 48.776124 76.978527 26.305881 -824.55814 0 1442900 -824.55829 -824.55829 -0.97177211 2.5255287 -3.6104623 -1.8303827 -824.55829 0 1443000 -824.5583 -824.5583 -1.2468017 0.46416783 2.1369364 -6.3415093 -824.5583 0 1443100 -824.5583 -824.5583 0.90099105 -0.89608414 1.9599408 1.6391165 -824.5583 0 1443200 -824.5583 -824.5583 -0.58912803 -0.58980084 -0.58237256 -0.59521068 -824.5583 0 1443300 -824.5583 -824.5583 -0.032033935 -0.13836112 0.015842295 0.026417016 -824.5583 0 1443400 -824.5583 -824.5583 0.036173178 -0.11614687 0.068994637 0.15567176 -824.5583 0 1443500 -824.5583 -824.5583 0.001955794 0.016175001 0.00069970972 -0.011007329 -824.5583 0 1443600 -824.5583 -824.5583 1.3126048e-05 7.9455568e-06 1.0266269e-05 2.1166319e-05 -824.5583 0 1443675 -824.5583 -824.5583 -9.744838e-08 -4.2312234e-08 1.2463573e-07 -3.7466863e-07 -824.5583 0 Loop time of 1.35521 on 1 procs for 949 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 = -824.551709189 -824.558295462 -824.558295462 Force two-norm initial, final = 2.89046 2.3598e-09 Force max component initial, final = 2.77517 5.93275e-10 Final line search alpha, max atom move = 1 5.93275e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 77.81 Neigh | 0.13164 | 0.13164 | 0.13164 | 0.0 | 9.71 Comm | 0.050848 | 0.050848 | 0.050848 | 0.0 | 3.75 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.06 Other | | 0.1171 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443675 -824.77977 -824.77977 -1020.308 296.38226 -178.69445 -3178.6117 -824.77977 0 1443700 -824.79056 -824.79056 42.882267 118.07154 103.95925 -93.383991 -824.79056 0 1443800 -824.79195 -824.79195 11.386065 16.528226 5.4133526 12.216617 -824.79195 0 1443900 -824.79201 -824.79201 -3.7460695 -8.1814871 3.4501874 -6.5069089 -824.79201 0 1444000 -824.79201 -824.79201 -0.42199591 1.5950442 -1.6302711 -1.2307608 -824.79201 0 1444100 -824.79201 -824.79201 0.040536057 -0.97049144 0.51382879 0.57827083 -824.79201 0 1444200 -824.79201 -824.79201 0.2018623 -0.66105737 0.51095621 0.75568806 -824.79201 0 1444300 -824.79201 -824.79201 0.026897526 0.13096226 -0.014374773 -0.035894912 -824.79201 0 1444400 -824.79201 -824.79201 -0.01062922 -0.00023798934 -0.013658316 -0.017991354 -824.79201 0 1444500 -824.79201 -824.79201 3.3362191e-05 8.0110552e-05 -0.00059062601 0.00061060203 -824.79201 0 1444600 -824.79201 -824.79201 9.3201916e-06 -1.995588e-05 3.0434982e-05 1.7481473e-05 -824.79201 0 1444700 -824.79201 -824.79201 6.3119668e-08 2.4886339e-07 -3.8797273e-08 -2.0707118e-08 -824.79201 0 1444759 -824.79201 -824.79201 -1.7086935e-07 -4.3258218e-07 -4.2996212e-07 3.4993624e-07 -824.79201 0 Loop time of 1.61475 on 1 procs for 1084 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 = -824.779772255 -824.792013276 -824.792013276 Force two-norm initial, final = 3.89605 8.30298e-10 Force max component initial, final = 3.743 5.09245e-10 Final line search alpha, max atom move = 1 5.09245e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2141 | 1.2141 | 1.2141 | 0.0 | 75.19 Neigh | 0.20244 | 0.20244 | 0.20244 | 0.0 | 12.54 Comm | 0.061743 | 0.061743 | 0.061743 | 0.0 | 3.82 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.06 Other | | 0.1353 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 221 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444759 -825.07161 -825.07161 -1289.2401 359.82433 -241.57365 -3985.971 -825.07161 0 1444800 -825.08989 -825.08989 -61.252917 51.699207 -223.43939 -12.018563 -825.08989 0 1444900 -825.09105 -825.09105 32.317851 -52.291401 30.866276 118.37868 -825.09105 0 1445000 -825.09111 -825.09111 0.40811816 0.76852406 1.0628382 -0.60700775 -825.09111 0 1445100 -825.09112 -825.09112 0.80359748 2.7929012 -2.7538235 2.3717147 -825.09112 0 1445200 -825.09112 -825.09112 -0.20201439 -0.41836041 -0.31433997 0.12665722 -825.09112 0 1445300 -825.09112 -825.09112 1.0758116 0.20130042 1.8405753 1.1855591 -825.09112 0 1445400 -825.09112 -825.09112 0.14931011 0.17138889 0.17150187 0.10503957 -825.09112 0 1445500 -825.09112 -825.09112 0.050768053 0.097805928 0.15884996 -0.10435172 -825.09112 0 1445518 -825.09112 -825.09112 0.0029497202 0.0021672017 0.0093140756 -0.0026321166 -825.09112 0 Loop time of 1.162 on 1 procs for 759 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 = -825.071605028 -825.091118124 -825.091118124 Force two-norm initial, final = 4.88462 3.51392e-05 Force max component initial, final = 4.6925 1.09618e-05 Final line search alpha, max atom move = 1 1.09618e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84444 | 0.84444 | 0.84444 | 0.0 | 72.67 Neigh | 0.17749 | 0.17749 | 0.17749 | 0.0 | 15.27 Comm | 0.045461 | 0.045461 | 0.045461 | 0.0 | 3.91 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.05 Other | | 0.09383 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59469 Ave neighs/atom = 512.664 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445518 -825.4273 -825.4273 -1538.9629 382.14686 -275.50317 -4723.5325 -825.4273 0 1445600 -825.45471 -825.45471 23.720091 -49.301766 143.87212 -23.410083 -825.45471 0 1445700 -825.45527 -825.45527 7.815288 24.957159 21.89333 -23.404625 -825.45527 0 1445800 -825.45532 -825.45532 -8.7667618 4.4304261 0.53205755 -31.262769 -825.45532 0 1445900 -825.45533 -825.45533 -1.4407678 -1.9722093 1.7245817 -4.0746758 -825.45533 0 1446000 -825.45533 -825.45533 -0.13903162 -0.71171254 0.074487422 0.22013025 -825.45533 0 1446100 -825.45533 -825.45533 0.031590768 0.047006859 0.016384584 0.031380861 -825.45533 0 1446200 -825.45533 -825.45533 9.1009407e-05 -0.00044242636 0.0031348459 -0.0024193913 -825.45533 0 1446300 -825.45533 -825.45533 -7.1773908e-08 -1.0011314e-07 -5.3137458e-07 4.16166e-07 -825.45533 0 1446349 -825.45533 -825.45533 -2.5893947e-08 -2.9565319e-08 -4.6991152e-08 -1.125371e-09 -825.45533 0 Loop time of 1.29778 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 = -825.427299876 -825.455325755 -825.455325755 Force two-norm initial, final = 5.7844 6.66495e-11 Force max component initial, final = 5.55898 5.52833e-11 Final line search alpha, max atom move = 1 5.52833e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92432 | 0.92432 | 0.92432 | 0.0 | 71.22 Neigh | 0.21815 | 0.21815 | 0.21815 | 0.0 | 16.81 Comm | 0.051347 | 0.051347 | 0.051347 | 0.0 | 3.96 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.05 Other | | 0.1031 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 238 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446349 -825.84404 -825.84404 -1740.3726 408.69103 -311.39735 -5318.4115 -825.84404 0 1446400 -825.87848 -825.87848 -161.67674 191.41601 -469.21079 -207.23546 -825.87848 0 1446500 -825.88053 -825.88053 -20.499479 -43.578002 -2.5932127 -15.327222 -825.88053 0 1446600 -825.88063 -825.88063 -2.0429328 -1.8405565 -2.3552924 -1.9329496 -825.88063 0 1446700 -825.88063 -825.88063 -4.9811024 -4.1029912 -3.9793386 -6.8609775 -825.88063 0 1446800 -825.88063 -825.88063 -1.5036758 0.037391016 -3.0529833 -1.495435 -825.88063 0 1446900 -825.88063 -825.88063 -0.00096996962 0.22342416 -0.11657587 -0.10975821 -825.88063 0 1447000 -825.88063 -825.88063 0.17848432 0.0398894 0.35042745 0.14513612 -825.88063 0 1447100 -825.88063 -825.88063 -0.026295705 0.0050567183 0.0037012596 -0.087645092 -825.88063 0 1447200 -825.88063 -825.88063 -0.00028599476 -0.00083074245 7.4615143e-05 -0.00010185696 -825.88063 0 1447300 -825.88063 -825.88063 4.2487054e-05 5.5441418e-05 -1.3898627e-06 7.3409606e-05 -825.88063 0 1447399 -825.88063 -825.88063 1.4850337e-06 9.1653898e-07 1.0457233e-06 2.4928389e-06 -825.88063 0 Loop time of 1.58568 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.844040645 -825.880633598 -825.880633598 Force two-norm initial, final = 6.51581 3.40578e-09 Force max component initial, final = 6.25665 2.93268e-09 Final line search alpha, max atom move = 1 2.93268e-09 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1699 | 1.1699 | 1.1699 | 0.0 | 73.78 Neigh | 0.21932 | 0.21932 | 0.21932 | 0.0 | 13.83 Comm | 0.061875 | 0.061875 | 0.061875 | 0.0 | 3.90 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.06 Other | | 0.1335 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 238 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447399 -826.3123 -826.3123 -1926.6339 377.47306 -320.18405 -5837.1906 -826.3123 0 1447400 -826.31427 -826.31427 896.02868 1433.7381 1155.5227 98.825317 -826.31427 0 1447500 -826.35599 -826.35599 49.167334 20.484162 77.360572 49.657267 -826.35599 0 1447600 -826.35668 -826.35668 5.7708295 -17.157235 -1.9779061 36.44763 -826.35668 0 1447700 -826.35669 -826.35669 -0.090283161 7.1028091 -3.8583352 -3.5153234 -826.35669 0 1447800 -826.35669 -826.35669 -0.011621518 -0.023611436 -0.091040187 0.079787069 -826.35669 0 1447900 -826.35669 -826.35669 -0.033356659 -0.077249674 -0.013594095 -0.0092262095 -826.35669 0 Loop time of 0.853775 on 1 procs for 501 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 = -826.312304855 -826.356692767 -826.356692767 Force two-norm initial, final = 7.1423 9.97195e-05 Force max component initial, final = 6.86398 9.07868e-05 Final line search alpha, max atom move = 1 9.07868e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56284 | 0.56284 | 0.56284 | 0.0 | 65.92 Neigh | 0.19145 | 0.19145 | 0.19145 | 0.0 | 22.42 Comm | 0.035223 | 0.035223 | 0.035223 | 0.0 | 4.13 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.05 Other | | 0.06372 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447900 -826.81268 -826.81268 -1958.1156 346.91277 -301.84414 -5919.4156 -826.81268 0 1448000 -826.85936 -826.85936 -23.813305 3.4962221 -12.909439 -62.026699 -826.85936 0 1448100 -826.86047 -826.86047 3.128289 0.80568454 5.393116 3.1860664 -826.86047 0 1448200 -826.86048 -826.86048 -1.0279189 0.67739872 -0.9847066 -2.7764487 -826.86048 0 1448300 -826.86048 -826.86048 0.059938918 0.22822535 -0.16438972 0.11598112 -826.86048 0 1448400 -826.86048 -826.86048 0.14738632 -0.20897482 0.34638193 0.30475186 -826.86048 0 1448500 -826.86048 -826.86048 0.11505986 0.25299138 0.06730134 0.024886861 -826.86048 0 1448600 -826.86048 -826.86048 0.026241222 -0.035116852 0.05569605 0.058144469 -826.86048 0 1448700 -826.86048 -826.86048 3.0909544e-05 1.414351e-05 -1.2916967e-05 9.1502091e-05 -826.86048 0 1448800 -826.86048 -826.86048 5.3021534e-06 7.4314136e-06 7.7915038e-06 6.8354264e-07 -826.86048 0 1448803 -826.86048 -826.86048 -4.2253441e-06 -3.4874528e-06 -4.094284e-06 -5.0942954e-06 -826.86048 0 Loop time of 1.31585 on 1 procs for 903 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 = -826.812678682 -826.860478421 -826.860478421 Force two-norm initial, final = 7.25079 1.10174e-08 Force max component initial, final = 6.95742 5.98795e-09 Final line search alpha, max atom move = 1 5.98795e-09 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0164 | 1.0164 | 1.0164 | 0.0 | 77.24 Neigh | 0.13799 | 0.13799 | 0.13799 | 0.0 | 10.49 Comm | 0.048898 | 0.048898 | 0.048898 | 0.0 | 3.72 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.1117 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 150 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 : 1448803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448803 -827.30759 -827.30759 -1895.9148 231.59033 -237.48403 -5681.8507 -827.30759 0 1448900 -827.35152 -827.35152 229.34654 275.70024 205.38532 206.95405 -827.35152 0 1449000 -827.35192 -827.35192 0.80115154 -0.80931299 -0.1247417 3.3375093 -827.35192 0 1449100 -827.35193 -827.35193 4.4291949 -9.1382011 15.96227 6.4635158 -827.35193 0 1449200 -827.35194 -827.35194 -1.5815168 -2.6102651 -0.35128188 -1.7830035 -827.35194 0 1449300 -827.35194 -827.35194 0.01964565 0.058020092 -0.008758408 0.0096752673 -827.35194 0 1449400 -827.35194 -827.35194 -1.3123572e-05 -0.019138107 0.018918579 0.00018015699 -827.35194 0 1449500 -827.35194 -827.35194 -0.0056332097 -0.0012404936 -0.01240597 -0.0032531653 -827.35194 0 1449600 -827.35194 -827.35194 3.7096083e-07 3.9464844e-07 3.8836693e-07 3.2986711e-07 -827.35194 0 1449700 -827.35194 -827.35194 2.1182859e-08 5.4600919e-08 1.0159663e-07 -9.264897e-08 -827.35194 0 1449714 -827.35194 -827.35194 5.1691353e-08 2.0330812e-09 5.9038046e-08 9.4002932e-08 -827.35194 0 Loop time of 1.38039 on 1 procs for 911 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 = -827.307591422 -827.351936755 -827.351936755 Force two-norm initial, final = 6.95366 1.34293e-10 Force max component initial, final = 6.67506 1.10443e-10 Final line search alpha, max atom move = 1 1.10443e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 73.99 Neigh | 0.19205 | 0.19205 | 0.19205 | 0.0 | 13.91 Comm | 0.053013 | 0.053013 | 0.053013 | 0.0 | 3.84 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.06 Other | | 0.1131 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 208 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449714 -827.73766 -827.73766 -1672.4863 38.752957 -178.27531 -4877.9365 -827.73766 0 1449800 -827.76916 -827.76916 -41.014572 -174.69562 -68.133418 119.78533 -827.76916 0 1449900 -827.76961 -827.76961 20.329797 0.40966214 33.185881 27.393848 -827.76961 0 1450000 -827.76963 -827.76963 0.40968362 6.2970494 -3.6392221 -1.4287765 -827.76963 0 1450100 -827.76963 -827.76963 -0.36217886 -0.59851806 -0.48091319 -0.0071053196 -827.76963 0 1450200 -827.76963 -827.76963 0.38260226 0.37442793 0.63412153 0.13925731 -827.76963 0 1450300 -827.76963 -827.76963 0.078260697 0.11881219 -0.11965621 0.23562611 -827.76963 0 1450400 -827.76963 -827.76963 0.014556932 0.035042755 0.033894958 -0.025266918 -827.76963 0 1450500 -827.76963 -827.76963 9.1848344e-05 -3.9768493e-05 -2.2495011e-05 0.00033780854 -827.76963 0 1450600 -827.76963 -827.76963 7.7641584e-08 -1.6617744e-06 -4.9758448e-07 2.3922837e-06 -827.76963 0 1450661 -827.76963 -827.76963 4.9885521e-09 1.3853859e-08 1.7731366e-08 -1.6619568e-08 -827.76963 0 Loop time of 1.39638 on 1 procs for 947 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 = -827.73766302 -827.769633195 -827.769633195 Force two-norm initial, final = 5.96058 6.51816e-11 Force max component initial, final = 5.72814 2.08152e-11 Final line search alpha, max atom move = 1 2.08152e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0631 | 1.0631 | 1.0631 | 0.0 | 76.13 Neigh | 0.1621 | 0.1621 | 0.1621 | 0.0 | 11.61 Comm | 0.052774 | 0.052774 | 0.052774 | 0.0 | 3.78 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.06 Other | | 0.1174 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 176 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450661 -828.02681 -828.02681 -1078.8817 -108.5392 16.232604 -3144.3384 -828.02681 0 1450700 -828.03929 -828.03929 -223.01396 -181.89455 -251.68206 -235.46526 -828.03929 0 1450800 -828.0401 -828.0401 -5.4769773 -21.151805 8.3724691 -3.6515958 -828.0401 0 1450900 -828.04012 -828.04012 0.88747422 -2.2589718 -1.6068396 6.5282341 -828.04012 0 1451000 -828.04013 -828.04013 -0.46752256 -0.67401755 -0.61562171 -0.11292842 -828.04013 0 1451100 -828.04013 -828.04013 0.13800804 -0.21448972 0.19820248 0.43031135 -828.04013 0 1451200 -828.04013 -828.04013 0.014754642 0.087410441 -0.1420557 0.098909187 -828.04013 0 1451300 -828.04013 -828.04013 -0.13231485 0.2298811 -0.037635795 -0.58918984 -828.04013 0 1451400 -828.04013 -828.04013 -0.03109281 0.01717892 -0.038463007 -0.071994344 -828.04013 0 1451500 -828.04013 -828.04013 -0.0018425818 -0.0041650059 -0.0091665407 0.0078038011 -828.04013 0 1451600 -828.04013 -828.04013 0.0021214192 0.0020475035 0.002598086 0.0017186682 -828.04013 0 1451700 -828.04013 -828.04013 -2.4492339e-05 -8.3586089e-07 7.6229448e-06 -8.02641e-05 -828.04013 0 1451800 -828.04013 -828.04013 -2.7314869e-07 -4.0152862e-07 -1.9860825e-07 -2.193092e-07 -828.04013 0 1451844 -828.04013 -828.04013 3.5798463e-08 4.2702235e-08 4.4668703e-08 2.0024449e-08 -828.04013 0 Loop time of 1.6806 on 1 procs for 1183 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 = -828.02681495 -828.040125375 -828.040125375 Force two-norm initial, final = 3.84754 8.59504e-11 Force max component initial, final = 3.69104 5.2424e-11 Final line search alpha, max atom move = 1 5.2424e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3266 | 1.3266 | 1.3266 | 0.0 | 78.94 Neigh | 0.14507 | 0.14507 | 0.14507 | 0.0 | 8.63 Comm | 0.061878 | 0.061878 | 0.061878 | 0.0 | 3.68 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.06 Other | | 0.1458 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451844 -828.10575 -828.10575 -285.50562 -322.84951 250.00468 -783.67204 -828.10575 0 1451900 -828.10653 -828.10653 31.577297 76.37073 15.691891 2.6692709 -828.10653 0 1452000 -828.10656 -828.10656 -4.6132805 1.328305 -29.180209 14.012062 -828.10656 0 1452100 -828.10656 -828.10656 0.32489998 1.2137994 -0.085693081 -0.15340639 -828.10656 0 1452200 -828.10656 -828.10656 0.81118477 1.0753157 1.4934374 -0.13519881 -828.10656 0 1452300 -828.10656 -828.10656 -0.080931065 -0.2149414 -0.15352836 0.12567657 -828.10656 0 1452400 -828.10656 -828.10656 0.044257703 0.23257187 -0.10472995 0.0049311881 -828.10656 0 1452500 -828.10656 -828.10656 0.011679873 0.16226425 -0.039718544 -0.087506086 -828.10656 0 1452600 -828.10656 -828.10656 0.00063775123 -0.0019527629 0.0010090127 0.0028570039 -828.10656 0 1452611 -828.10656 -828.10656 -0.040277239 -0.10713316 -0.037128333 0.023429773 -828.10656 0 Loop time of 1.0832 on 1 procs for 767 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 = -828.105751435 -828.106556522 -828.106556522 Force two-norm initial, final = 1.07193 0.000138148 Force max component initial, final = 0.919724 0.000125728 Final line search alpha, max atom move = 1 0.000125728 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86094 | 0.86094 | 0.86094 | 0.0 | 79.48 Neigh | 0.087138 | 0.087138 | 0.087138 | 0.0 | 8.04 Comm | 0.039816 | 0.039816 | 0.039816 | 0.0 | 3.68 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.06 Other | | 0.0945 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 94 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452611 -827.95757 -827.95757 575.32615 -559.48938 497.66138 1787.8065 -827.95757 0 1452700 -827.96163 -827.96163 -44.788972 -39.384836 5.9051144 -100.88719 -827.96163 0 1452800 -827.96167 -827.96167 3.9114734 1.5648962 4.9624456 5.2070784 -827.96167 0 1452900 -827.96167 -827.96167 -0.5959532 -2.0312374 -0.48224123 0.72561909 -827.96167 0 1453000 -827.96167 -827.96167 -0.11457341 -0.013867522 0.020250673 -0.35010339 -827.96167 0 1453100 -827.96167 -827.96167 0.2771123 0.37278829 0.13221214 0.32633646 -827.96167 0 1453173 -827.96167 -827.96167 0.021761366 0.030681841 0.020703611 0.013898647 -827.96167 0 Loop time of 0.828408 on 1 procs for 562 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 = -827.957571767 -827.96166745 -827.96166745 Force two-norm initial, final = 2.35938 5.87493e-05 Force max component initial, final = 2.09807 3.60144e-05 Final line search alpha, max atom move = 1 3.60144e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63138 | 0.63138 | 0.63138 | 0.0 | 76.22 Neigh | 0.095418 | 0.095418 | 0.095418 | 0.0 | 11.52 Comm | 0.031242 | 0.031242 | 0.031242 | 0.0 | 3.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.06 Other | | 0.06976 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 102 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 : 1453173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453173 -827.63369 -827.63369 1363.1698 -640.7402 706.99955 4023.25 -827.63369 0 1453200 -827.65106 -827.65106 321.98425 431.10114 570.20608 -35.354467 -827.65106 0 1453300 -827.65271 -827.65271 36.706036 19.286043 64.630438 26.201627 -827.65271 0 1453400 -827.65275 -827.65275 0.77615551 2.2930043 0.31243562 -0.27697336 -827.65275 0 1453500 -827.65276 -827.65276 -0.26698197 -0.80848098 1.1505414 -1.1430063 -827.65276 0 1453600 -827.65276 -827.65276 -1.040696 -1.5820368 -1.569775 0.02972367 -827.65276 0 1453700 -827.65276 -827.65276 -0.04475011 0.0050076127 -0.090767292 -0.04849065 -827.65276 0 1453800 -827.65276 -827.65276 -0.023405324 -0.054889746 -0.029765818 0.014439591 -827.65276 0 1453900 -827.65276 -827.65276 0.01185139 0.045109668 0.015552737 -0.025108235 -827.65276 0 1454000 -827.65276 -827.65276 -5.5819421e-06 0.00032986731 -5.5443833e-05 -0.0002911693 -827.65276 0 1454100 -827.65276 -827.65276 4.9614473e-05 0.00037737531 -0.00088076685 0.00065223496 -827.65276 0 1454200 -827.65276 -827.65276 -0.00067300474 -0.00025530669 -0.00018035848 -0.001583349 -827.65276 0 1454300 -827.65276 -827.65276 3.1143781e-08 3.3833878e-07 -3.9768391e-07 1.5277646e-07 -827.65276 0 1454315 -827.65276 -827.65276 6.9885762e-08 2.8607115e-06 -1.9214633e-06 -7.2959086e-07 -827.65276 0 Loop time of 1.6635 on 1 procs for 1142 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 = -827.633687195 -827.652756644 -827.652756644 Force two-norm initial, final = 5.04649 4.26498e-09 Force max component initial, final = 4.72199 3.35893e-09 Final line search alpha, max atom move = 1 3.35893e-09 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 76.93 Neigh | 0.17664 | 0.17664 | 0.17664 | 0.0 | 10.62 Comm | 0.062926 | 0.062926 | 0.062926 | 0.0 | 3.78 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.06 Other | | 0.143 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 191 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454315 -827.21774 -827.21774 1842.8153 -700.00396 780.56113 5447.8889 -827.21774 0 1454400 -827.25029 -827.25029 -36.602726 -43.166075 -4.55432 -62.087784 -827.25029 0 1454500 -827.25082 -827.25082 -2.9565424 -22.329193 6.2445236 7.2150423 -827.25082 0 1454600 -827.25083 -827.25083 -0.46726031 2.1067077 0.34343876 -3.8519274 -827.25083 0 1454700 -827.25083 -827.25083 1.1028354 0.75719319 1.3481524 1.2031605 -827.25083 0 1454800 -827.25083 -827.25083 0.45849824 0.99543537 0.34580324 0.034256108 -827.25083 0 1454900 -827.25083 -827.25083 0.0064100857 -0.026514293 0.048484542 -0.0027399919 -827.25083 0 1455000 -827.25083 -827.25083 -0.026493066 -0.053916756 -0.017298954 -0.0082634893 -827.25083 0 1455100 -827.25083 -827.25083 0.00012731336 -0.0010471815 0.00042243016 0.0010066915 -827.25083 0 1455200 -827.25083 -827.25083 2.3609883e-08 1.7397143e-07 1.0257457e-07 -2.0571636e-07 -827.25083 0 1455270 -827.25083 -827.25083 -7.4619318e-09 -3.7811562e-09 -1.1114442e-08 -7.4901969e-09 -827.25083 0 Loop time of 1.40584 on 1 procs for 955 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 = -827.217740216 -827.250832086 -827.250832086 Force two-norm initial, final = 6.76911 2.32508e-11 Force max component initial, final = 6.3957 1.30516e-11 Final line search alpha, max atom move = 1 1.30516e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0636 | 1.0636 | 1.0636 | 0.0 | 75.65 Neigh | 0.1674 | 0.1674 | 0.1674 | 0.0 | 11.91 Comm | 0.054389 | 0.054389 | 0.054389 | 0.0 | 3.87 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.06 Other | | 0.1195 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59662 ave 59662 max 59662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59662 Ave neighs/atom = 514.328 Neighbor list builds = 183 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455270 -826.78228 -826.78228 1960.2139 -779.36144 772.16774 5887.8354 -826.78228 0 1455300 -826.8179 -826.8179 -234.95185 332.60811 -309.68388 -727.77978 -826.8179 0 1455400 -826.82044 -826.82044 -429.58842 -275.24073 -388.23023 -625.29429 -826.82044 0 1455500 -826.82054 -826.82054 10.960802 -9.2880898 19.880642 22.289853 -826.82054 0 1455600 -826.82055 -826.82055 1.7701695 0.80205419 2.2878578 2.2205966 -826.82055 0 1455700 -826.82055 -826.82055 -0.22131928 -0.15362243 -0.94069495 0.43035953 -826.82055 0 1455773 -826.82055 -826.82055 -0.090282345 -0.25531975 0.18014505 -0.19567233 -826.82055 0 Loop time of 0.814279 on 1 procs for 503 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 = -826.782282835 -826.820548289 -826.820548289 Force two-norm initial, final = 7.31159 0.000439251 Force max component initial, final = 6.91462 0.000300001 Final line search alpha, max atom move = 1 0.000300001 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56071 | 0.56071 | 0.56071 | 0.0 | 68.86 Neigh | 0.15745 | 0.15745 | 0.15745 | 0.0 | 19.34 Comm | 0.032736 | 0.032736 | 0.032736 | 0.0 | 4.02 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.05 Other | | 0.06287 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59582 ave 59582 max 59582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59582 Ave neighs/atom = 513.638 Neighbor list builds = 171 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455773 -826.37068 -826.37068 1971.5313 -664.81276 712.33676 5867.07 -826.37068 0 1455800 -826.40373 -826.40373 38.451494 82.147459 38.926232 -5.7192083 -826.40373 0 1455900 -826.40709 -826.40709 32.146093 -19.949963 95.236702 21.151539 -826.40709 0 1456000 -826.40715 -826.40715 -5.220239 -6.545159 0.11677733 -9.2323354 -826.40715 0 1456100 -826.40716 -826.40716 -0.099211067 0.37243757 -0.72375243 0.05368166 -826.40716 0 1456200 -826.40716 -826.40716 0.60458806 0.66966348 0.80598851 0.33811218 -826.40716 0 1456300 -826.40716 -826.40716 -0.0011461393 -0.0063014722 0.00068656794 0.0021764863 -826.40716 0 1456392 -826.40716 -826.40716 -0.00012495018 -7.3159369e-05 -0.00046621205 0.00016452089 -826.40716 0 Loop time of 0.994534 on 1 procs for 619 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 = -826.37068058 -826.407157079 -826.407157079 Force two-norm initial, final = 7.25025 8.78369e-07 Force max component initial, final = 6.89285 5.47907e-07 Final line search alpha, max atom move = 1 5.47907e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69072 | 0.69072 | 0.69072 | 0.0 | 69.45 Neigh | 0.18596 | 0.18596 | 0.18596 | 0.0 | 18.70 Comm | 0.040026 | 0.040026 | 0.040026 | 0.0 | 4.02 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.05 Other | | 0.07718 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59566 ave 59566 max 59566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59566 Ave neighs/atom = 513.5 Neighbor list builds = 203 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456392 -826.00784 -826.00784 1735.2926 -639.80651 614.12238 5231.5619 -826.00784 0 1456400 -826.02765 -826.02765 -638.63335 -329.77134 -1538.6966 -47.432163 -826.02765 0 1456500 -826.03702 -826.03702 19.220772 17.274108 12.026014 28.362195 -826.03702 0 1456600 -826.03729 -826.03729 -0.29000346 0.6170284 -1.7748381 0.2877993 -826.03729 0 1456700 -826.0373 -826.0373 0.85345675 0.72010074 0.48088004 1.3593895 -826.0373 0 1456800 -826.0373 -826.0373 0.11911132 0.73555144 -0.65911664 0.28089916 -826.0373 0 1456900 -826.0373 -826.0373 -0.67503974 -0.46984938 -1.0407474 -0.5145224 -826.0373 0 1457000 -826.0373 -826.0373 0.013867672 -0.13841989 0.24907007 -0.069047164 -826.0373 0 1457100 -826.0373 -826.0373 -0.00086708381 0.0041094242 2.2522926e-05 -0.0067331985 -826.0373 0 1457200 -826.0373 -826.0373 -0.00013927311 -0.00015765148 -0.00040124128 0.00014107342 -826.0373 0 1457300 -826.0373 -826.0373 1.1693456e-08 7.2124751e-08 -7.4088887e-08 3.7044503e-08 -826.0373 0 1457400 -826.0373 -826.0373 -3.9549935e-09 -3.7438425e-08 2.0471968e-08 5.101476e-09 -826.0373 0 1457404 -826.0373 -826.0373 -1.1048521e-08 -1.3266324e-08 -1.6473104e-08 -3.4061333e-09 -826.0373 0 Loop time of 1.44866 on 1 procs for 1012 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 = -826.007839657 -826.037298738 -826.037298738 Force two-norm initial, final = 6.47181 2.74504e-11 Force max component initial, final = 6.14865 1.93668e-11 Final line search alpha, max atom move = 1 1.93668e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 77.95 Neigh | 0.13909 | 0.13909 | 0.13909 | 0.0 | 9.60 Comm | 0.054015 | 0.054015 | 0.054015 | 0.0 | 3.73 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.06 Other | | 0.1251 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 151 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 : 1457404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457404 -825.70327 -825.70327 1473.2549 -538.20209 501.41037 4456.5564 -825.70327 0 1457500 -825.72437 -825.72437 -130.35798 -227.08174 -134.68164 -29.310547 -825.72437 0 1457600 -825.72466 -825.72466 5.4771388 3.6259688 6.3377303 6.4677172 -825.72466 0 1457700 -825.72466 -825.72466 0.52909714 0.89347005 -9.5027421 10.196563 -825.72466 0 1457800 -825.72466 -825.72466 -0.24476667 0.3207122 -0.38926641 -0.66574581 -825.72466 0 1457900 -825.72466 -825.72466 -0.00041366125 0.10323086 -0.077504932 -0.026966912 -825.72466 0 1458000 -825.72466 -825.72466 0.035397518 0.030363591 0.029587552 0.046241412 -825.72466 0 1458100 -825.72466 -825.72466 -0.0045015903 0.0012539276 0.0037755853 -0.018534284 -825.72466 0 1458200 -825.72466 -825.72466 -0.00037136958 -0.00090536465 0.001378578 -0.0015873221 -825.72466 0 1458300 -825.72466 -825.72466 -0.00031486996 0.00032770521 -0.00024501883 -0.0010272962 -825.72466 0 1458400 -825.72466 -825.72466 -1.4278477e-05 9.5668268e-05 -4.0265107e-05 -9.8238593e-05 -825.72466 0 1458463 -825.72466 -825.72466 1.4999911e-05 -0.00010700261 -0.00010824134 0.00026024367 -825.72466 0 Loop time of 1.5245 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.703269105 -825.724664032 -825.724664032 Force two-norm initial, final = 5.50703 3.55641e-07 Force max component initial, final = 5.23966 3.05968e-07 Final line search alpha, max atom move = 1 3.05968e-07 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 77.56 Neigh | 0.15317 | 0.15317 | 0.15317 | 0.0 | 10.05 Comm | 0.057075 | 0.057075 | 0.057075 | 0.0 | 3.74 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.06 Other | | 0.1308 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59508 ave 59508 max 59508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59508 Ave neighs/atom = 513 Neighbor list builds = 166 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458463 -825.46182 -825.46182 1171.9658 -432.36646 393.647 3554.6168 -825.46182 0 1458500 -825.47483 -825.47483 -206.39499 6.566567 -95.684782 -530.06676 -825.47483 0 1458600 -825.47554 -825.47554 -4.9915982 10.665028 -28.470764 2.830941 -825.47554 0 1458700 -825.47555 -825.47555 6.5384376 7.304057 14.454043 -2.1427869 -825.47555 0 1458800 -825.47555 -825.47555 0.038118085 -0.056574489 1.0305548 -0.85962606 -825.47555 0 1458900 -825.47555 -825.47555 0.54107911 0.50804573 1.0172392 0.097952413 -825.47555 0 1459000 -825.47555 -825.47555 0.28513512 0.24531743 0.37610253 0.2339854 -825.47555 0 1459100 -825.47555 -825.47555 0.36296902 0.44115153 0.76861254 -0.120857 -825.47555 0 1459200 -825.47555 -825.47555 -0.13571083 0.10184845 -0.11343644 -0.3955445 -825.47555 0 1459300 -825.47555 -825.47555 -0.059850718 -0.036422341 -0.15899107 0.015861258 -825.47555 0 1459400 -825.47555 -825.47555 -0.0019666128 0.0049966989 0.0071846192 -0.018081156 -825.47555 0 1459500 -825.47555 -825.47555 -0.00074483252 -0.0026142243 -0.00067700196 0.0010567287 -825.47555 0 1459600 -825.47555 -825.47555 9.026373e-08 1.768057e-07 1.5505387e-07 -6.1068377e-08 -825.47555 0 1459664 -825.47555 -825.47555 -8.7648753e-08 -5.8628561e-08 -1.0681854e-07 -9.7499154e-08 -825.47555 0 Loop time of 1.72274 on 1 procs for 1201 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 = -825.461816848 -825.475552442 -825.475552442 Force two-norm initial, final = 4.39133 1.86572e-10 Force max component initial, final = 4.18054 1.25657e-10 Final line search alpha, max atom move = 1 1.25657e-10 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3388 | 1.3388 | 1.3388 | 0.0 | 77.71 Neigh | 0.16852 | 0.16852 | 0.16852 | 0.0 | 9.78 Comm | 0.064504 | 0.064504 | 0.064504 | 0.0 | 3.74 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.06 Other | | 0.1496 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 183 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459664 -825.28436 -825.28436 854.50227 -330.55146 282.30217 2611.7561 -825.28436 0 1459700 -825.29134 -825.29134 -20.277046 -22.054918 -86.344096 47.567876 -825.29134 0 1459800 -825.29187 -825.29187 0.31954484 6.0893379 -2.7992896 -2.3314138 -825.29187 0 1459900 -825.29188 -825.29188 -0.75775242 -4.1808148 2.9644064 -1.0568489 -825.29188 0 1460000 -825.29188 -825.29188 -1.3341056 3.3649957 -3.7930478 -3.5742646 -825.29188 0 1460100 -825.29188 -825.29188 0.0022279368 0.017857181 0.012235561 -0.023408932 -825.29188 0 1460200 -825.29188 -825.29188 -0.00078084134 -0.00074125325 -0.00063563609 -0.00096563467 -825.29188 0 1460300 -825.29188 -825.29188 -2.0438881e-05 -0.00024642261 6.6843956e-05 0.00011826201 -825.29188 0 1460342 -825.29188 -825.29188 -1.2544803e-06 -6.9782725e-06 9.4094821e-08 3.1207368e-06 -825.29188 0 Loop time of 1.01121 on 1 procs for 678 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 = -825.284355596 -825.291880415 -825.291880415 Force two-norm initial, final = 3.22679 1.98152e-08 Force max component initial, final = 3.07243 8.21093e-09 Final line search alpha, max atom move = 1 8.21093e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75724 | 0.75724 | 0.75724 | 0.0 | 74.88 Neigh | 0.12992 | 0.12992 | 0.12992 | 0.0 | 12.85 Comm | 0.038927 | 0.038927 | 0.038927 | 0.0 | 3.85 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.06 Other | | 0.08436 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460342 -825.17183 -825.17183 546.98372 -246.83098 179.89624 1707.8859 -825.17183 0 1460400 -825.17483 -825.17483 -222.71553 -121.82786 -352.31295 -194.00578 -825.17483 0 1460500 -825.17494 -825.17494 2.2179558 -4.0431613 1.6116816 9.0853472 -825.17494 0 1460600 -825.17494 -825.17494 0.18935668 0.40571849 -0.716052 0.87840355 -825.17494 0 1460700 -825.17494 -825.17494 -0.037124673 -0.049306478 -0.021982833 -0.040084708 -825.17494 0 1460800 -825.17494 -825.17494 0.0063542501 0.012777464 0.00049953225 0.0057857539 -825.17494 0 1460900 -825.17494 -825.17494 0.00015281392 -0.0001131008 -0.00049326235 0.0010648049 -825.17494 0 1461000 -825.17494 -825.17494 9.3782847e-07 -7.6694992e-06 5.6431963e-06 4.8397883e-06 -825.17494 0 1461100 -825.17494 -825.17494 -9.7168017e-08 3.8191582e-08 -1.7729094e-07 -1.5240469e-07 -825.17494 0 1461107 -825.17494 -825.17494 -2.3639706e-08 1.3554019e-07 -6.565572e-08 -1.4080358e-07 -825.17494 0 Loop time of 1.12566 on 1 procs for 765 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 = -825.171826756 -825.174939246 -825.174939246 Force two-norm initial, final = 2.11003 3.6933e-10 Force max component initial, final = 2.00952 1.65671e-10 Final line search alpha, max atom move = 1 1.65671e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85407 | 0.85407 | 0.85407 | 0.0 | 75.87 Neigh | 0.13204 | 0.13204 | 0.13204 | 0.0 | 11.73 Comm | 0.043087 | 0.043087 | 0.043087 | 0.0 | 3.83 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.06 Other | | 0.09565 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461107 -825.12346 -825.12346 239.81993 -69.649301 63.972017 725.13708 -825.12346 0 1461200 -825.12405 -825.12405 2.6136566 5.2592396 -3.5863125 6.1680425 -825.12405 0 1461300 -825.12406 -825.12406 0.53955296 0.24940773 0.37831101 0.99094014 -825.12406 0 1461400 -825.12406 -825.12406 -0.17710591 0.036337446 -0.055580777 -0.51207439 -825.12406 0 1461500 -825.12406 -825.12406 -0.094438455 -0.05020803 -0.19520409 -0.037903247 -825.12406 0 1461581 -825.12406 -825.12406 0.0048548572 0.0060725353 0.0038830545 0.0046089818 -825.12406 0 Loop time of 0.722664 on 1 procs for 474 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 = -825.123459116 -825.124055505 -825.124055505 Force two-norm initial, final = 0.891016 1.18883e-05 Force max component initial, final = 0.853314 7.14637e-06 Final line search alpha, max atom move = 1 7.14637e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52958 | 0.52958 | 0.52958 | 0.0 | 73.28 Neigh | 0.10471 | 0.10471 | 0.10471 | 0.0 | 14.49 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 3.92 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.06 Other | | 0.05958 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 114 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1461581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461581 -825.13893 -825.13893 -99.804629 15.011173 -65.306498 -249.11856 -825.13893 0 1461600 -825.13897 -825.13897 16.95431 -32.016865 61.741689 21.138107 -825.13897 0 1461700 -825.13898 -825.13898 1.657359 3.6525222 -1.2996872 2.6192422 -825.13898 0 1461800 -825.13898 -825.13898 -0.0010089282 0.011993934 0.019377479 -0.034398198 -825.13898 0 1461900 -825.13898 -825.13898 0.0060473893 -0.023360347 0.0074862339 0.034016281 -825.13898 0 1462000 -825.13898 -825.13898 0.00012587088 0.00011701684 0.00012217352 0.00013842228 -825.13898 0 1462100 -825.13898 -825.13898 4.0028931e-09 5.972297e-09 -9.0766668e-08 9.680305e-08 -825.13898 0 1462124 -825.13898 -825.13898 -2.9301549e-08 2.0169374e-07 -3.4288529e-07 5.32869e-08 -825.13898 0 Loop time of 0.72426 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.138926189 -825.138981497 -825.138981497 Force two-norm initial, final = 0.310678 5.75881e-10 Force max component initial, final = 0.29317 4.03511e-10 Final line search alpha, max atom move = 1 4.03511e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5972 | 0.5972 | 0.5972 | 0.0 | 82.46 Neigh | 0.03279 | 0.03279 | 0.03279 | 0.0 | 4.53 Comm | 0.026402 | 0.026402 | 0.026402 | 0.0 | 3.65 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.06 Other | | 0.0673 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59488 ave 59488 max 59488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59488 Ave neighs/atom = 512.828 Neighbor list builds = 36 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462124 -825.21862 -825.21862 -352.31579 162.17473 -121.44396 -1097.6781 -825.21862 0 1462200 -825.21998 -825.21998 19.077512 103.9954 -11.660188 -35.102673 -825.21998 0 1462300 -825.22002 -825.22002 -7.4253335 -0.36441645 -10.979872 -10.931712 -825.22002 0 1462400 -825.22002 -825.22002 -0.37825437 -0.11861051 -0.50686006 -0.50929255 -825.22002 0 1462500 -825.22002 -825.22002 -0.039630006 0.076371423 -0.01544782 -0.17981362 -825.22002 0 1462600 -825.22002 -825.22002 0.0026328653 0.010882531 -0.015521712 0.012537776 -825.22002 0 1462700 -825.22002 -825.22002 0.00046459778 0.00087341872 -0.00026192594 0.00078230057 -825.22002 0 1462800 -825.22002 -825.22002 1.1310274e-06 5.8589585e-07 3.3055219e-06 -4.9833549e-07 -825.22002 0 1462900 -825.22002 -825.22002 -1.2302483e-07 6.8036448e-09 -2.1912408e-07 -1.5675405e-07 -825.22002 0 1462926 -825.22002 -825.22002 -1.7252359e-08 -1.4657277e-08 -2.6094821e-08 -1.100498e-08 -825.22002 0 Loop time of 1.10287 on 1 procs for 802 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 = -825.218617074 -825.22002119 -825.22002119 Force two-norm initial, final = 1.35927 5.61673e-11 Force max component initial, final = 1.29175 3.07062e-11 Final line search alpha, max atom move = 1 3.07062e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88603 | 0.88603 | 0.88603 | 0.0 | 80.34 Neigh | 0.076741 | 0.076741 | 0.076741 | 0.0 | 6.96 Comm | 0.040627 | 0.040627 | 0.040627 | 0.0 | 3.68 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.07 Other | | 0.09859 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59512 ave 59512 max 59512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59512 Ave neighs/atom = 513.034 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 : 1462926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462926 -825.36251 -825.36251 -658.32084 258.00523 -214.75817 -2018.2096 -825.36251 0 1463000 -825.36707 -825.36707 -87.024396 -238.3907 24.154323 -46.836816 -825.36707 0 1463100 -825.36717 -825.36717 -0.78848032 -3.9077602 -1.081709 2.6240282 -825.36717 0 1463200 -825.36717 -825.36717 1.8595603 2.2635712 -1.5038339 4.8189435 -825.36717 0 1463300 -825.36717 -825.36717 2.0404934 1.8114468 2.4540222 1.8560113 -825.36717 0 1463400 -825.36717 -825.36717 0.32172749 0.27051474 0.41856797 0.27609976 -825.36717 0 1463500 -825.36717 -825.36717 -0.033315916 -0.2038408 -0.10449734 0.20839039 -825.36717 0 1463600 -825.36717 -825.36717 -0.028651554 -0.049980964 0.073460887 -0.10943458 -825.36717 0 1463700 -825.36717 -825.36717 -0.074735975 -0.067407828 -0.094816673 -0.061983425 -825.36717 0 1463800 -825.36717 -825.36717 -0.00016205798 -0.00025843572 -0.00016507893 -6.2659292e-05 -825.36717 0 1463894 -825.36717 -825.36717 -8.1446114e-07 -8.4009931e-07 -8.1123178e-07 -7.9205233e-07 -825.36717 0 Loop time of 1.35381 on 1 procs for 968 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 = -825.362511558 -825.367174099 -825.367174099 Force two-norm initial, final = 2.48828 2.41621e-09 Force max component initial, final = 2.37484 9.88374e-10 Final line search alpha, max atom move = 1 9.88374e-10 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 78.90 Neigh | 0.11446 | 0.11446 | 0.11446 | 0.0 | 8.45 Comm | 0.050581 | 0.050581 | 0.050581 | 0.0 | 3.74 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.1196 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59520 ave 59520 max 59520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59520 Ave neighs/atom = 513.103 Neighbor list builds = 126 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 : 1463894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463894 -825.57078 -825.57078 -913.76027 344.9788 -298.51397 -2787.7456 -825.57078 0 1463900 -825.57722 -825.57722 50.715281 294.24591 -195.35575 53.255686 -825.57722 0 1464000 -825.5802 -825.5802 28.405077 43.225757 32.594125 9.3953497 -825.5802 0 1464100 -825.58024 -825.58024 19.836477 11.181643 12.179907 36.14788 -825.58024 0 1464200 -825.58024 -825.58024 -1.1775706 -0.8053942 -1.8384921 -0.88882561 -825.58024 0 1464300 -825.58024 -825.58024 -1.0086648 0.068344708 -1.4423101 -1.6520289 -825.58024 0 1464400 -825.58024 -825.58024 0.16002074 0.22015893 0.085717042 0.17418625 -825.58024 0 1464500 -825.58024 -825.58024 0.039011597 0.08502821 -0.010756582 0.042763163 -825.58024 0 1464600 -825.58024 -825.58024 0.010216545 0.012538197 0.0028624566 0.015248981 -825.58024 0 1464700 -825.58024 -825.58024 -3.5680125e-05 -4.2629727e-05 -6.5345461e-05 9.3481348e-07 -825.58024 0 1464800 -825.58024 -825.58024 1.2515869e-07 1.6519718e-08 8.4152443e-07 -4.8256807e-07 -825.58024 0 1464900 -825.58024 -825.58024 -3.280454e-07 -6.4251417e-07 -2.3465606e-07 -1.0696598e-07 -825.58024 0 1464927 -825.58024 -825.58024 -3.1844255e-08 -4.4027298e-08 -2.3084158e-08 -2.842131e-08 -825.58024 0 Loop time of 1.53873 on 1 procs for 1033 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 = -825.570776993 -825.580244622 -825.580244622 Force two-norm initial, final = 3.44226 9.32902e-11 Force max component initial, final = 3.27984 5.17861e-11 Final line search alpha, max atom move = 1 5.17861e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1897 | 1.1897 | 1.1897 | 0.0 | 77.32 Neigh | 0.16371 | 0.16371 | 0.16371 | 0.0 | 10.64 Comm | 0.056655 | 0.056655 | 0.056655 | 0.0 | 3.68 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.06 Other | | 0.1275 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 180 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464927 -825.84259 -825.84259 -1181.8266 402.66346 -391.65856 -3556.4846 -825.84259 0 1465000 -825.85806 -825.85806 -38.611263 -62.229112 16.271716 -69.876394 -825.85806 0 1465100 -825.85835 -825.85835 -11.434552 -24.09153 -17.335425 7.1232984 -825.85835 0 1465200 -825.85838 -825.85838 -9.0205475 -3.3573766 -19.806374 -3.8978918 -825.85838 0 1465300 -825.85838 -825.85838 -0.17031313 -0.23677231 -0.049229267 -0.22493783 -825.85838 0 1465400 -825.85838 -825.85838 -0.0017520775 0.0033360713 0.017642688 -0.026234992 -825.85838 0 1465500 -825.85838 -825.85838 -0.00058568583 -0.0027845863 0.0011465737 -0.00011904484 -825.85838 0 1465600 -825.85838 -825.85838 -0.00028766156 -0.00046192301 -0.00019283129 -0.00020823038 -825.85838 0 1465700 -825.85838 -825.85838 -1.3872112e-07 -6.347529e-07 1.1817649e-06 -9.631754e-07 -825.85838 0 1465800 -825.85838 -825.85838 -3.31413e-08 -1.0860696e-07 3.9292099e-08 -3.0109036e-08 -825.85838 0 1465806 -825.85838 -825.85838 -2.0023233e-08 -6.4515311e-08 2.8270299e-08 -2.3824687e-08 -825.85838 0 Loop time of 1.32556 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.842593094 -825.85837994 -825.85837994 Force two-norm initial, final = 4.38891 9.76616e-11 Force max component initial, final = 4.18336 7.58622e-11 Final line search alpha, max atom move = 1 7.58622e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96776 | 0.96776 | 0.96776 | 0.0 | 73.01 Neigh | 0.19539 | 0.19539 | 0.19539 | 0.0 | 14.74 Comm | 0.052252 | 0.052252 | 0.052252 | 0.0 | 3.94 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.06 Other | | 0.1093 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 214 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465806 -826.1752 -826.1752 -1378.6224 525.40644 -450.60124 -4210.6725 -826.1752 0 1465900 -826.19765 -826.19765 -60.83939 -49.920094 17.363555 -149.96163 -826.19765 0 1466000 -826.19792 -826.19792 -3.4276951 -0.57602694 -6.4985201 -3.2085382 -826.19792 0 1466100 -826.19793 -826.19793 -1.0672 -1.211048 -1.4611481 -0.52940408 -826.19793 0 1466200 -826.19793 -826.19793 -0.46914419 0.055870336 0.56423266 -2.0275356 -826.19793 0 1466300 -826.19793 -826.19793 0.043719222 -0.48049295 0.55337547 0.058275143 -826.19793 0 1466400 -826.19793 -826.19793 -0.13456631 -0.90083442 0.95631404 -0.45917855 -826.19793 0 1466500 -826.19793 -826.19793 0.17061102 0.60053096 0.010324027 -0.099021927 -826.19793 0 1466600 -826.19793 -826.19793 -0.045524885 -0.025921669 -0.039642395 -0.071010593 -826.19793 0 1466700 -826.19793 -826.19793 -0.0022114298 0.0010156834 -0.0089250997 0.0012751269 -826.19793 0 1466800 -826.19793 -826.19793 -0.0007091448 -0.00048296047 -0.00062078088 -0.0010236931 -826.19793 0 1466900 -826.19793 -826.19793 -3.9203635e-06 2.3813179e-05 -3.3858789e-05 -1.7154798e-06 -826.19793 0 1466992 -826.19793 -826.19793 -5.8970042e-08 -6.0589746e-08 -9.3354792e-08 -2.2965588e-08 -826.19793 0 Loop time of 1.70124 on 1 procs for 1186 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 = -826.175198837 -826.197932979 -826.197932979 Force two-norm initial, final = 5.20397 1.75501e-10 Force max component initial, final = 4.95145 1.09747e-10 Final line search alpha, max atom move = 1 1.09747e-10 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 76.81 Neigh | 0.1818 | 0.1818 | 0.1818 | 0.0 | 10.69 Comm | 0.064596 | 0.064596 | 0.064596 | 0.0 | 3.80 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.06 Other | | 0.1469 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 199 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466992 -826.56013 -826.56013 -1574.958 574.31483 -538.29827 -4760.8905 -826.56013 0 1467000 -826.58048 -826.58048 731.29849 218.52822 1790.8204 184.54679 -826.58048 0 1467100 -826.58938 -826.58938 -420.29211 -477.50348 -443.00155 -340.37129 -826.58938 0 1467200 -826.58967 -826.58967 14.735388 24.119458 11.139316 8.9473905 -826.58967 0 1467300 -826.58968 -826.58968 0.20592019 -0.03941694 0.42187197 0.23530555 -826.58968 0 1467400 -826.58968 -826.58968 1.7571655 2.2329709 1.2074815 1.831044 -826.58968 0 1467500 -826.58968 -826.58968 0.30715532 -0.31347226 0.48472159 0.75021663 -826.58968 0 1467600 -826.58968 -826.58968 0.64591957 1.3757914 1.1919113 -0.629944 -826.58968 0 1467700 -826.58968 -826.58968 0.0093978133 0.024384493 0.013326118 -0.0095171711 -826.58968 0 1467800 -826.58968 -826.58968 0.015389517 0.019856235 0.019743755 0.0065685612 -826.58968 0 1467900 -826.58968 -826.58968 0.004473135 0.0078593041 0.0020247532 0.0035353478 -826.58968 0 1468000 -826.58968 -826.58968 0.00041035333 0.00033778486 0.00041043596 0.00048283917 -826.58968 0 1468100 -826.58968 -826.58968 2.3283895e-07 6.6509107e-07 -4.2708447e-07 4.6051025e-07 -826.58968 0 1468200 -826.58968 -826.58968 4.6134117e-09 1.1093086e-08 -2.4326938e-08 2.7074086e-08 -826.58968 0 1468265 -826.58968 -826.58968 -1.5784248e-09 -1.3118064e-08 -2.5000036e-09 1.0882793e-08 -826.58968 0 Loop time of 1.79063 on 1 procs for 1273 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 = -826.56012976 -826.589676752 -826.589676752 Force two-norm initial, final = 5.88503 2.31773e-11 Force max component initial, final = 5.59662 1.54137e-11 Final line search alpha, max atom move = 1 1.54137e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4042 | 1.4042 | 1.4042 | 0.0 | 78.42 Neigh | 0.16047 | 0.16047 | 0.16047 | 0.0 | 8.96 Comm | 0.06721 | 0.06721 | 0.06721 | 0.0 | 3.75 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.06 Other | | 0.1574 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 174 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 : 1468265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468265 -826.981 -826.981 -1722.9307 583.13591 -635.87393 -5116.054 -826.981 0 1468300 -827.01264 -827.01264 84.220098 59.483756 233.23778 -40.061242 -827.01264 0 1468400 -827.01502 -827.01502 81.461753 51.511549 25.646456 167.22725 -827.01502 0 1468500 -827.01523 -827.01523 -66.439338 -77.042865 -7.7127131 -114.56244 -827.01523 0 1468600 -827.01524 -827.01524 -0.53068208 -0.72626607 -0.31670419 -0.549076 -827.01524 0 1468700 -827.01524 -827.01524 0.7831456 0.69384867 1.0732933 0.58229488 -827.01524 0 1468800 -827.01524 -827.01524 0.13462416 -0.089360078 0.89648577 -0.40325322 -827.01524 0 1468900 -827.01524 -827.01524 0.028167245 0.020306437 -0.010013309 0.074208608 -827.01524 0 1469000 -827.01524 -827.01524 -0.0023041643 -0.0020973939 -0.0023413056 -0.0024737936 -827.01524 0 1469100 -827.01524 -827.01524 2.205599e-08 -1.9478042e-09 3.915583e-09 6.4200193e-08 -827.01524 0 1469187 -827.01524 -827.01524 -2.4089203e-08 -4.0045189e-08 -5.0338889e-08 1.8116469e-08 -827.01524 0 Loop time of 1.42502 on 1 procs for 922 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 = -826.981001632 -827.015242857 -827.015242857 Force two-norm initial, final = 6.32454 8.40665e-11 Force max component initial, final = 6.01189 5.9134e-11 Final line search alpha, max atom move = 1 5.9134e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 71.19 Neigh | 0.23657 | 0.23657 | 0.23657 | 0.0 | 16.60 Comm | 0.057268 | 0.057268 | 0.057268 | 0.0 | 4.02 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.06 Other | | 0.1157 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 259 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469187 -827.4066 -827.4066 -1674.2313 614.99625 -662.30965 -4975.3806 -827.4066 0 1469200 -827.43362 -827.43362 357.42363 748.88094 43.70624 279.6837 -827.43362 0 1469300 -827.43982 -827.43982 102.41636 166.49571 60.050147 80.703235 -827.43982 0 1469400 -827.43995 -827.43995 -1.5691361 -2.0413566 -7.0601272 4.3940754 -827.43995 0 1469500 -827.43995 -827.43995 -2.2723076 1.32011 -11.331113 3.1940798 -827.43995 0 1469600 -827.43995 -827.43995 -0.13473294 -0.83412028 0.54464045 -0.114719 -827.43995 0 1469700 -827.43995 -827.43995 -0.0097802308 -0.081653228 0.48263207 -0.43031953 -827.43995 0 1469800 -827.43995 -827.43995 -0.24392513 -0.049056002 -0.58185142 -0.10086797 -827.43995 0 1469900 -827.43995 -827.43995 -0.066882708 -0.081585785 -0.049418968 -0.069643372 -827.43995 0 1470000 -827.43995 -827.43995 -0.00078160133 -0.00077911934 -0.00064771556 -0.00091796909 -827.43995 0 1470100 -827.43995 -827.43995 -3.7810886e-05 -1.6843991e-05 -5.7368754e-05 -3.9219913e-05 -827.43995 0 1470102 -827.43995 -827.43995 -2.611282e-06 1.0794749e-07 -1.5336292e-05 7.3944983e-06 -827.43995 0 Loop time of 1.35215 on 1 procs for 915 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 = -827.406596672 -827.439954358 -827.439954358 Force two-norm initial, final = 6.17019 3.70713e-08 Force max component initial, final = 5.84428 1.80093e-08 Final line search alpha, max atom move = 1 1.80093e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0188 | 1.0188 | 1.0188 | 0.0 | 75.35 Neigh | 0.16129 | 0.16129 | 0.16129 | 0.0 | 11.93 Comm | 0.052001 | 0.052001 | 0.052001 | 0.0 | 3.85 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1191 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 178 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 : 1470102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470102 -827.78419 -827.78419 -1495.4083 562.04217 -675.42513 -4372.8419 -827.78419 0 1470200 -827.80914 -827.80914 -79.712065 168.96053 -340.04623 -68.050494 -827.80914 0 1470300 -827.8096 -827.8096 -2.5388895 -11.572057 5.6338538 -1.678465 -827.8096 0 1470400 -827.8096 -827.8096 0.81315696 1.8576971 0.67095889 -0.089185111 -827.8096 0 1470458 -827.8096 -827.8096 -0.1852584 -0.30151604 -0.01247908 -0.24178009 -827.8096 0 Loop time of 0.573668 on 1 procs for 356 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 = -827.78418693 -827.809603619 -827.809603619 Force two-norm initial, final = 5.4381 0.000460596 Force max component initial, final = 5.13459 0.000353871 Final line search alpha, max atom move = 1 0.000353871 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39166 | 0.39166 | 0.39166 | 0.0 | 68.27 Neigh | 0.11384 | 0.11384 | 0.11384 | 0.0 | 19.84 Comm | 0.023529 | 0.023529 | 0.023529 | 0.0 | 4.10 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.05 Other | | 0.04428 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470458 -828.04284 -828.04284 -985.00451 519.05804 -586.12398 -2887.9476 -828.04284 0 1470500 -828.05353 -828.05353 -42.560362 -0.86477373 -88.187486 -38.628825 -828.05353 0 1470600 -828.05405 -828.05405 -1.0325042 -8.7937988 -9.7031475 15.399434 -828.05405 0 1470700 -828.05407 -828.05407 -3.1549605 -0.56774284 -0.62752081 -8.2696179 -828.05407 0 1470800 -828.05407 -828.05407 0.088189971 0.48817117 -0.39731026 0.173709 -828.05407 0 1470900 -828.05407 -828.05407 0.0068660798 0.16951022 -0.39949287 0.25058089 -828.05407 0 1471000 -828.05407 -828.05407 0.24791845 0.19823216 0.33355522 0.21196796 -828.05407 0 1471100 -828.05407 -828.05407 -0.02045016 0.008653228 0.054763226 -0.12476693 -828.05407 0 1471157 -828.05407 -828.05407 -0.051322496 -0.10608985 0.083095178 -0.13097281 -828.05407 0 Loop time of 1.05117 on 1 procs for 699 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 = -828.042836655 -828.054066995 -828.054066995 Force two-norm initial, final = 3.64902 0.000260729 Force max component initial, final = 3.38994 0.000153747 Final line search alpha, max atom move = 1 0.000153747 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77004 | 0.77004 | 0.77004 | 0.0 | 73.26 Neigh | 0.15262 | 0.15262 | 0.15262 | 0.0 | 14.52 Comm | 0.04146 | 0.04146 | 0.04146 | 0.0 | 3.94 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.06 Other | | 0.0863 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 168 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471157 -828.10754 -828.10754 -198.32342 438.86848 -381.73126 -652.10747 -828.10754 0 1471200 -828.10812 -828.10812 -12.330872 -31.502062 -22.580625 17.090072 -828.10812 0 1471300 -828.10815 -828.10815 -0.85063218 -0.91172435 -0.88892546 -0.75124671 -828.10815 0 1471400 -828.10815 -828.10815 0.042544571 0.0066713311 0.085925795 0.035036588 -828.10815 0 1471500 -828.10815 -828.10815 -0.011440124 -0.094516002 -0.063853654 0.12404928 -828.10815 0 1471600 -828.10815 -828.10815 0.00072093385 -0.0011752268 0.00060441487 0.0027336135 -828.10815 0 1471700 -828.10815 -828.10815 -2.4815174e-08 -1.1418294e-07 -8.8886001e-08 1.2862342e-07 -828.10815 0 1471760 -828.10815 -828.10815 -1.644525e-07 -5.2987929e-08 -2.2872103e-07 -2.1164856e-07 -828.10815 0 Loop time of 0.864299 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.1075366 -828.108151385 -828.108151385 Force two-norm initial, final = 1.05155 3.72127e-10 Force max component initial, final = 0.765305 2.68428e-10 Final line search alpha, max atom move = 1 2.68428e-10 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68727 | 0.68727 | 0.68727 | 0.0 | 79.52 Neigh | 0.070653 | 0.070653 | 0.070653 | 0.0 | 8.17 Comm | 0.031477 | 0.031477 | 0.031477 | 0.0 | 3.64 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.06 Other | | 0.07422 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 1471760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471760 -827.94164 -827.94164 701.04613 255.23559 -148.51433 1996.4171 -827.94164 0 1471800 -827.94614 -827.94614 -28.023982 28.645754 -81.477007 -31.240692 -827.94614 0 1471900 -827.94651 -827.94651 10.632349 21.026216 1.8358213 9.0350097 -827.94651 0 1472000 -827.94652 -827.94652 0.21461051 2.7417494 0.061286249 -2.1592041 -827.94652 0 1472100 -827.94652 -827.94652 0.51037056 0.87385057 -0.87741276 1.5346739 -827.94652 0 1472200 -827.94652 -827.94652 -0.20664949 -0.37592858 -0.006915945 -0.23710395 -827.94652 0 1472230 -827.94652 -827.94652 -0.0084646144 -0.02436521 -0.014074047 0.013045414 -827.94652 0 Loop time of 0.761017 on 1 procs for 470 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 = -827.941637608 -827.946522039 -827.946522039 Force two-norm initial, final = 2.46625 3.77381e-05 Force max component initial, final = 2.34288 2.85978e-05 Final line search alpha, max atom move = 1 2.85978e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51717 | 0.51717 | 0.51717 | 0.0 | 67.96 Neigh | 0.15349 | 0.15349 | 0.15349 | 0.0 | 20.17 Comm | 0.03107 | 0.03107 | 0.03107 | 0.0 | 4.08 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.05 Other | | 0.05879 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 168 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 : 1472230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472230 -827.57773 -827.57773 1557.5151 74.579931 98.617528 4499.3478 -827.57773 0 1472300 -827.60052 -827.60052 194.60295 260.10609 -174.94381 498.64657 -827.60052 0 1472400 -827.6012 -827.6012 -4.1137636 7.1159721 -11.112525 -8.344738 -827.6012 0 1472500 -827.60122 -827.60122 -0.7434651 2.1249388 3.7388961 -8.0942302 -827.60122 0 1472600 -827.60122 -827.60122 -0.57255602 -0.70061762 -0.70314202 -0.31390844 -827.60122 0 1472700 -827.60122 -827.60122 0.081482353 0.32023736 0.1032812 -0.1790715 -827.60122 0 1472800 -827.60122 -827.60122 0.0057239211 -0.041992962 0.044794946 0.014369779 -827.60122 0 1472900 -827.60122 -827.60122 0.00095551443 0.00081035522 -0.0062085148 0.0082647029 -827.60122 0 1473000 -827.60122 -827.60122 -4.5050273e-06 -0.00014637047 0.00019653248 -6.3677084e-05 -827.60122 0 1473100 -827.60122 -827.60122 1.4185733e-08 -2.0977571e-08 4.3690175e-08 1.9844594e-08 -827.60122 0 1473109 -827.60122 -827.60122 -3.8970393e-09 4.0910797e-09 -4.7514295e-09 -1.1030768e-08 -827.60122 0 Loop time of 1.29273 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.577730858 -827.601220435 -827.601220435 Force two-norm initial, final = 5.50367 2.78906e-11 Force max component initial, final = 5.28087 1.29459e-11 Final line search alpha, max atom move = 1 1.29459e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97645 | 0.97645 | 0.97645 | 0.0 | 75.53 Neigh | 0.15739 | 0.15739 | 0.15739 | 0.0 | 12.18 Comm | 0.049566 | 0.049566 | 0.049566 | 0.0 | 3.83 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.06 Other | | 0.1084 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 174 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473109 -827.09829 -827.09829 2114.2901 -197.2626 273.44941 6266.6836 -827.09829 0 1473200 -827.14121 -827.14121 -34.823271 104.25656 -266.15167 57.425296 -827.14121 0 1473300 -827.14152 -827.14152 2.2076546 -2.2800131 6.7652236 2.1377534 -827.14152 0 1473400 -827.14153 -827.14153 -0.20546842 -1.5620407 -0.604254 1.5498895 -827.14153 0 1473500 -827.14153 -827.14153 0.89376712 6.0645684 -6.0370358 2.6537688 -827.14153 0 1473600 -827.14153 -827.14153 -1.4974738 -0.56969135 0.10991704 -4.0326471 -827.14153 0 1473700 -827.14153 -827.14153 -0.87482907 0.87916008 -1.2800458 -2.2236015 -827.14153 0 1473800 -827.14153 -827.14153 -0.46658254 0.10147852 -1.0141176 -0.48710853 -827.14153 0 1473900 -827.14153 -827.14153 -0.077919878 -0.093480918 -0.077900892 -0.062377824 -827.14153 0 1474000 -827.14153 -827.14153 -0.00082995901 -0.0030189415 -0.0026832156 0.0032122801 -827.14153 0 1474100 -827.14153 -827.14153 -5.4648949e-06 -3.9409595e-05 2.9329343e-05 -6.3144327e-06 -827.14153 0 1474195 -827.14153 -827.14153 -2.3451631e-07 -2.420536e-07 -2.2377132e-07 -2.3772402e-07 -827.14153 0 Loop time of 1.59247 on 1 procs for 1086 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 = -827.098288518 -827.141530687 -827.141530687 Force two-norm initial, final = 7.66839 6.86174e-10 Force max component initial, final = 7.35733 2.84331e-10 Final line search alpha, max atom move = 1 2.84331e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1981 | 1.1981 | 1.1981 | 0.0 | 75.24 Neigh | 0.19703 | 0.19703 | 0.19703 | 0.0 | 12.37 Comm | 0.061592 | 0.061592 | 0.061592 | 0.0 | 3.87 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.06 Other | | 0.1346 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 217 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474195 -826.58385 -826.58385 2389.0384 -300.15741 371.18016 7096.0924 -826.58385 0 1474200 -826.61712 -826.61712 -4985.555 -5068.2092 -4180.956 -5707.4998 -826.61712 0 1474300 -826.63735 -826.63735 -71.706412 -67.97429 4.2742727 -151.41922 -826.63735 0 1474400 -826.63756 -826.63756 -2.8130333 -11.504751 5.8951222 -2.8294714 -826.63756 0 1474500 -826.63757 -826.63757 -0.62733491 -2.0478771 1.184056 -1.0181837 -826.63757 0 1474600 -826.63757 -826.63757 -1.5980505 1.4841974 0.2330138 -6.5113626 -826.63757 0 1474700 -826.63757 -826.63757 1.3371766 0.63411522 -1.43926 4.8166747 -826.63757 0 1474800 -826.63757 -826.63757 0.38236098 0.38220965 0.34740539 0.41746789 -826.63757 0 1474900 -826.63757 -826.63757 -0.0011228162 -0.00020517803 -0.0054241332 0.0022608626 -826.63757 0 1475000 -826.63757 -826.63757 -0.0058535738 -0.0071441642 -0.0088847087 -0.0015318485 -826.63757 0 1475031 -826.63757 -826.63757 0.0031647676 -0.00055812861 0.0076096107 0.0024428206 -826.63757 0 Loop time of 1.27787 on 1 procs for 836 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 = -826.583848715 -826.637573609 -826.637573609 Force two-norm initial, final = 8.68622 9.65334e-06 Force max component initial, final = 8.3344 8.94109e-06 Final line search alpha, max atom move = 1 8.94109e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9193 | 0.9193 | 0.9193 | 0.0 | 71.94 Neigh | 0.20163 | 0.20163 | 0.20163 | 0.0 | 15.78 Comm | 0.051003 | 0.051003 | 0.051003 | 0.0 | 3.99 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.105 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 221 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475031 -826.08785 -826.08785 2358.0026 -447.00779 393.6468 7127.3687 -826.08785 0 1475100 -826.13962 -826.13962 216.08338 350.66527 310.87295 -13.288096 -826.13962 0 1475200 -826.14117 -826.14117 -4.4016949 3.3721118 -13.687083 -2.8901136 -826.14117 0 1475300 -826.14124 -826.14124 -0.26453685 -1.2083449 1.4235598 -1.0088255 -826.14124 0 1475400 -826.14124 -826.14124 -0.09940973 -0.094259687 -0.080731366 -0.12323814 -826.14124 0 1475500 -826.14124 -826.14124 -0.18322093 -0.15301971 -0.16540754 -0.23123554 -826.14124 0 1475600 -826.14124 -826.14124 -0.28200671 -0.35903653 -0.24186444 -0.24511918 -826.14124 0 1475700 -826.14124 -826.14124 -0.045476689 0.00088037655 -0.090418451 -0.046891992 -826.14124 0 1475800 -826.14124 -826.14124 0.0012234061 0.012775225 -0.014375225 0.0052702181 -826.14124 0 1475900 -826.14124 -826.14124 5.7734257e-05 -3.8884251e-05 2.4376995e-05 0.00018771003 -826.14124 0 1476000 -826.14124 -826.14124 5.5327901e-06 3.0036385e-06 8.6033067e-06 4.9914251e-06 -826.14124 0 1476010 -826.14124 -826.14124 2.2802448e-06 1.9576377e-05 -7.2753765e-06 -5.4602665e-06 -826.14124 0 Loop time of 1.43705 on 1 procs for 979 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 = -826.087845771 -826.1412421 -826.1412421 Force two-norm initial, final = 8.73221 2.61843e-08 Force max component initial, final = 8.37499 2.30165e-08 Final line search alpha, max atom move = 1 2.30165e-08 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1123 | 1.1123 | 1.1123 | 0.0 | 77.40 Neigh | 0.14723 | 0.14723 | 0.14723 | 0.0 | 10.25 Comm | 0.053814 | 0.053814 | 0.053814 | 0.0 | 3.74 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.06 Other | | 0.1227 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59577 ave 59577 max 59577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59577 Ave neighs/atom = 513.595 Neighbor list builds = 161 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 : 1476010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476010 -826.36352 -826.36352 -967.70254 -210.05508 235.34069 -2928.3932 -826.36352 0 1476100 -826.37414 -826.37414 -46.305211 103.9309 -94.797032 -148.0495 -826.37414 0 1476200 -826.37427 -826.37427 -0.32047001 -0.016614034 0.77410412 -1.7189001 -826.37427 0 1476300 -826.37427 -826.37427 3.9421899 0.042288472 11.315597 0.46868451 -826.37427 0 1476400 -826.37427 -826.37427 0.010109276 0.10877967 -0.0038678165 -0.074584029 -826.37427 0 1476500 -826.37427 -826.37427 -0.038625126 -0.091673488 0.016660902 -0.040862792 -826.37427 0 1476600 -826.37427 -826.37427 -0.020414515 -0.0044078613 -0.083376042 0.026540358 -826.37427 0 1476700 -826.37427 -826.37427 -0.001745216 0.0015953306 -0.0019376624 -0.0048933163 -826.37427 0 1476800 -826.37427 -826.37427 1.0475106e-05 4.8979e-05 5.0832853e-05 -6.8386535e-05 -826.37427 0 1476898 -826.37427 -826.37427 1.2545101e-08 2.0058615e-08 1.5357078e-08 2.219611e-09 -826.37427 0 Loop time of 1.30184 on 1 procs for 888 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 = -826.363524636 -826.374268737 -826.374268737 Force two-norm initial, final = 3.59418 4.48745e-11 Force max component initial, final = 3.44261 2.35758e-11 Final line search alpha, max atom move = 1 2.35758e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98257 | 0.98257 | 0.98257 | 0.0 | 75.48 Neigh | 0.15673 | 0.15673 | 0.15673 | 0.0 | 12.04 Comm | 0.050377 | 0.050377 | 0.050377 | 0.0 | 3.87 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.06 Other | | 0.1112 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476898 -825.87848 -825.87848 2151.4621 -563.73076 483.23545 6534.8815 -825.87848 0 1476900 -825.88156 -825.88156 181.60332 845.78551 702.6302 -1003.6057 -825.88156 0 1477000 -825.92279 -825.92279 45.897459 76.210792 78.263432 -16.781849 -825.92279 0 1477100 -825.92333 -825.92333 -6.2161318 -5.9599235 -6.1198219 -6.5686502 -825.92333 0 1477200 -825.92334 -825.92334 -19.306149 -18.090318 -10.720668 -29.107461 -825.92334 0 1477300 -825.92334 -825.92334 0.53953111 0.81778556 0.38973003 0.41107774 -825.92334 0 1477400 -825.92334 -825.92334 -0.031627837 0.27024677 -0.0016220057 -0.36350827 -825.92334 0 1477433 -825.92334 -825.92334 -0.11368357 -0.068988804 -0.035687741 -0.23637417 -825.92334 0 Loop time of 0.888092 on 1 procs for 535 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 = -825.878477018 -825.923341642 -825.923341642 Force two-norm initial, final = 8.02354 0.000360937 Force max component initial, final = 7.68068 0.000277808 Final line search alpha, max atom move = 1 0.000277808 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59158 | 0.59158 | 0.59158 | 0.0 | 66.61 Neigh | 0.19246 | 0.19246 | 0.19246 | 0.0 | 21.67 Comm | 0.036792 | 0.036792 | 0.036792 | 0.0 | 4.14 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.05 Other | | 0.06666 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59569 ave 59569 max 59569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59569 Ave neighs/atom = 513.526 Neighbor list builds = 211 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477433 -825.48828 -825.48828 1890.3099 -563.44291 415.67667 5818.696 -825.48828 0 1477500 -825.52342 -825.52342 -43.034215 -31.424848 -28.934763 -68.743035 -825.52342 0 1477600 -825.524 -825.524 -18.337602 -12.297353 25.86454 -68.579994 -825.524 0 1477700 -825.52401 -825.52401 -2.346834 -1.6616618 3.2884056 -8.6672459 -825.52401 0 1477800 -825.52401 -825.52401 -0.57897999 -1.0096271 -1.0560337 0.32872077 -825.52401 0 1477900 -825.52401 -825.52401 0.066048919 0.072797535 0.070940905 0.054408316 -825.52401 0 1478000 -825.52401 -825.52401 0.00060767287 -6.5977844e-05 9.3626996e-05 0.0017953695 -825.52401 0 1478069 -825.52401 -825.52401 -0.00020757808 -0.00032333355 -7.0538646e-05 -0.00022886205 -825.52401 0 Loop time of 0.973237 on 1 procs for 636 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 = -825.488276879 -825.524010266 -825.524010266 Force two-norm initial, final = 7.15034 1.57677e-06 Force max component initial, final = 6.84195 3.80374e-07 Final line search alpha, max atom move = 1 3.80374e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70406 | 0.70406 | 0.70406 | 0.0 | 72.34 Neigh | 0.1514 | 0.1514 | 0.1514 | 0.0 | 15.56 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 3.94 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.05 Other | | 0.07877 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59457 ave 59457 max 59457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59457 Ave neighs/atom = 512.56 Neighbor list builds = 166 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 : 1478069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478069 -825.15949 -825.15949 1628.2964 -471.05727 356.17336 4999.7732 -825.15949 0 1478100 -825.18388 -825.18388 -255.39579 -629.17439 122.11809 -259.13106 -825.18388 0 1478200 -825.18574 -825.18574 -23.934081 -31.297837 -23.45609 -17.048315 -825.18574 0 1478300 -825.1858 -825.1858 15.210028 9.0984104 34.571262 1.9604117 -825.1858 0 1478400 -825.18581 -825.18581 0.74824904 1.9601732 0.80828324 -0.52370931 -825.18581 0 1478500 -825.18581 -825.18581 1.1741631 2.1630119 0.98839578 0.37108155 -825.18581 0 1478600 -825.18581 -825.18581 0.19472467 0.42103717 -0.6966988 0.85983563 -825.18581 0 1478633 -825.18581 -825.18581 -0.29070996 -0.34674497 -0.075928835 -0.44945607 -825.18581 0 Loop time of 0.887477 on 1 procs for 564 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 = -825.159494875 -825.185806967 -825.185806967 Force two-norm initial, final = 6.13832 0.00079009 Force max component initial, final = 5.88136 0.0005287 Final line search alpha, max atom move = 1 0.0005287 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62531 | 0.62531 | 0.62531 | 0.0 | 70.46 Neigh | 0.15586 | 0.15586 | 0.15586 | 0.0 | 17.56 Comm | 0.035473 | 0.035473 | 0.035473 | 0.0 | 4.00 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.06 Other | | 0.07022 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 171 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 : 1478633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478633 -824.89483 -824.89483 1315.1722 -415.39576 281.33957 4079.5727 -824.89483 0 1478700 -824.91186 -824.91186 -22.815622 172.39122 -67.833443 -173.00464 -824.91186 0 1478800 -824.91233 -824.91233 -12.431657 -18.604472 -22.378448 3.6879492 -824.91233 0 1478900 -824.91235 -824.91235 -0.31581285 0.081749973 -0.18391753 -0.84527099 -824.91235 0 1479000 -824.91235 -824.91235 -0.13847254 -0.052729783 -0.13664903 -0.22603881 -824.91235 0 1479100 -824.91235 -824.91235 -0.0028372021 0.0052453999 -0.0025635031 -0.011193503 -824.91235 0 1479200 -824.91235 -824.91235 0.0013335634 0.0015875 0.0017486507 0.00066453962 -824.91235 0 1479300 -824.91235 -824.91235 -1.3279732e-05 -2.1362691e-05 -1.8916111e-05 4.396044e-07 -824.91235 0 1479392 -824.91235 -824.91235 -3.5089424e-07 -2.8611524e-06 -1.1749571e-06 2.9834268e-06 -824.91235 0 Loop time of 1.12441 on 1 procs for 759 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 = -824.89483148 -824.912348846 -824.912348846 Force two-norm initial, final = 5.00828 5.11211e-09 Force max component initial, final = 4.80062 3.51071e-09 Final line search alpha, max atom move = 1 3.51071e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84031 | 0.84031 | 0.84031 | 0.0 | 74.73 Neigh | 0.14553 | 0.14553 | 0.14553 | 0.0 | 12.94 Comm | 0.043548 | 0.043548 | 0.043548 | 0.0 | 3.87 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.06 Other | | 0.09422 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 160 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479392 -824.69391 -824.69391 982.14268 -341.73559 205.34244 3082.8212 -824.69391 0 1479400 -824.70063 -824.70063 -376.12426 -317.83907 -981.32072 170.78703 -824.70063 0 1479500 -824.7041 -824.7041 49.989538 93.473487 3.1287043 53.366421 -824.7041 0 1479600 -824.70413 -824.70413 -0.61932793 -0.9152403 1.8255061 -2.7682496 -824.70413 0 1479700 -824.70414 -824.70414 0.30380636 0.40727363 0.29523889 0.20890656 -824.70414 0 1479800 -824.70414 -824.70414 0.0061374403 0.07230369 -0.028687376 -0.025203993 -824.70414 0 1479900 -824.70414 -824.70414 0.029833152 0.093317294 0.16938576 -0.1732036 -824.70414 0 1480000 -824.70414 -824.70414 0.0032637798 0.0039601169 0.010997214 -0.0051659917 -824.70414 0 1480100 -824.70414 -824.70414 2.0469387e-05 -4.5717254e-05 -5.5784851e-05 0.00016291026 -824.70414 0 1480200 -824.70414 -824.70414 4.0693837e-08 2.0144045e-07 2.494435e-07 -3.2880245e-07 -824.70414 0 1480298 -824.70414 -824.70414 -6.3543389e-09 -2.8019888e-09 -1.2264491e-08 -3.9965371e-09 -824.70414 0 Loop time of 1.29382 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.693914706 -824.704136317 -824.704136317 Force two-norm initial, final = 3.78816 1.98518e-11 Force max component initial, final = 3.62877 1.44394e-11 Final line search alpha, max atom move = 1 1.44394e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 77.45 Neigh | 0.12924 | 0.12924 | 0.12924 | 0.0 | 9.99 Comm | 0.048831 | 0.048831 | 0.048831 | 0.0 | 3.77 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.06 Other | | 0.1127 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480298 -824.55553 -824.55553 659.85312 -272.45912 140.47119 2111.5473 -824.55553 0 1480300 -824.55585 -824.55585 55.898248 269.48193 211.27501 -313.06219 -824.55585 0 1480400 -824.56035 -824.56035 -7.7998145 5.3932898 -2.0683724 -26.724361 -824.56035 0 1480500 -824.56042 -824.56042 -0.013471806 4.2844743 -3.6174568 -0.70743299 -824.56042 0 1480600 -824.56042 -824.56042 -0.067386863 0.063944393 -0.46354125 0.19743627 -824.56042 0 1480700 -824.56042 -824.56042 0.014374464 0.30429083 -0.083905706 -0.17726173 -824.56042 0 1480800 -824.56042 -824.56042 0.0062734291 -0.030071447 -0.0021013137 0.050993048 -824.56042 0 1480827 -824.56042 -824.56042 0.0053412411 0.058828537 -0.0087463547 -0.034058459 -824.56042 0 Loop time of 0.751048 on 1 procs for 529 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 = -824.555531273 -824.560416258 -824.560416258 Force two-norm initial, final = 2.59992 8.54183e-05 Force max component initial, final = 2.48605 6.92746e-05 Final line search alpha, max atom move = 1 6.92746e-05 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58563 | 0.58563 | 0.58563 | 0.0 | 77.97 Neigh | 0.071175 | 0.071175 | 0.071175 | 0.0 | 9.48 Comm | 0.028298 | 0.028298 | 0.028298 | 0.0 | 3.77 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.06 Other | | 0.0654 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 1480827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480827 -824.47898 -824.47898 396.51712 -96.599178 88.389419 1197.7611 -824.47898 0 1480900 -824.48051 -824.48051 6.1902352 -73.365379 51.166374 40.769711 -824.48051 0 1481000 -824.48054 -824.48054 6.0708612 0.36937688 18.163378 -0.32017136 -824.48054 0 1481100 -824.48054 -824.48054 -0.87889129 -0.97578362 -0.70897443 -0.95191583 -824.48054 0 1481200 -824.48054 -824.48054 0.60391521 0.47408518 1.9317765 -0.59411606 -824.48054 0 1481300 -824.48054 -824.48054 -0.0071875902 -0.0062809252 -0.0085083488 -0.0067734964 -824.48054 0 1481400 -824.48054 -824.48054 -0.0008054302 1.6707691e-06 -0.00044367294 -0.0019742884 -824.48054 0 1481500 -824.48054 -824.48054 -6.0360091e-05 -0.00046355291 -0.00014677441 0.00042924705 -824.48054 0 1481600 -824.48054 -824.48054 7.7716593e-09 1.0111359e-08 -1.8037543e-09 1.5007374e-08 -824.48054 0 1481693 -824.48054 -824.48054 1.5204282e-07 1.5986449e-07 3.370441e-07 -4.0780133e-08 -824.48054 0 Loop time of 1.20291 on 1 procs for 866 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 = -824.478984908 -824.480538089 -824.480538089 Force two-norm initial, final = 1.46672 4.4317e-10 Force max component initial, final = 1.41042 3.96919e-10 Final line search alpha, max atom move = 1 3.96919e-10 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95735 | 0.95735 | 0.95735 | 0.0 | 79.59 Neigh | 0.091587 | 0.091587 | 0.091587 | 0.0 | 7.61 Comm | 0.045004 | 0.045004 | 0.045004 | 0.0 | 3.74 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.1081 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 100 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 : 1481693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481693 -824.46336 -824.46336 62.511927 -48.435096 11.46692 224.50396 -824.46336 0 1481700 -824.46341 -824.46341 19.967018 19.649389 15.941246 24.310419 -824.46341 0 1481800 -824.46343 -824.46343 -3.2116478 1.6497001 -6.9052082 -4.3794353 -824.46343 0 1481900 -824.46343 -824.46343 -0.62585262 -0.62064682 -0.74389533 -0.51301572 -824.46343 0 1481983 -824.46343 -824.46343 0.12667349 0.12683066 0.22481329 0.02837651 -824.46343 0 Loop time of 0.437629 on 1 procs for 290 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 = -824.463362472 -824.463428063 -824.463428063 Force two-norm initial, final = 0.281798 0.000343265 Force max component initial, final = 0.264388 0.000264756 Final line search alpha, max atom move = 1 0.000264756 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33524 | 0.33524 | 0.33524 | 0.0 | 76.60 Neigh | 0.049422 | 0.049422 | 0.049422 | 0.0 | 11.29 Comm | 0.016353 | 0.016353 | 0.016353 | 0.0 | 3.74 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.06 Other | | 0.03629 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 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 : 1481983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481983 -824.50909 -824.50909 -184.78198 111.23752 -30.507737 -635.07572 -824.50909 0 1482000 -824.50949 -824.50949 -11.128345 -11.8428 -7.849801 -13.692433 -824.50949 0 1482100 -824.50956 -824.50956 1.4997028 11.135965 4.3189609 -10.955817 -824.50956 0 1482200 -824.50956 -824.50956 0.67635753 0.55599961 0.28211401 1.190959 -824.50956 0 1482300 -824.50956 -824.50956 0.017880027 0.045927707 0.097614709 -0.089902336 -824.50956 0 1482400 -824.50956 -824.50956 5.7592352e-07 0.00012543015 0.0002857139 -0.00040941628 -824.50956 0 1482500 -824.50956 -824.50956 2.7203048e-07 6.1649187e-06 1.3822217e-05 -1.9171044e-05 -824.50956 0 1482588 -824.50956 -824.50956 -1.3321505e-09 -2.5178341e-09 -1.4271936e-08 1.2793318e-08 -824.50956 0 Loop time of 0.83411 on 1 procs for 605 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 = -824.509088938 -824.509560695 -824.509560695 Force two-norm initial, final = 0.786703 4.52836e-11 Force max component initial, final = 0.747912 1.6807e-11 Final line search alpha, max atom move = 1 1.6807e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67157 | 0.67157 | 0.67157 | 0.0 | 80.51 Neigh | 0.057154 | 0.057154 | 0.057154 | 0.0 | 6.85 Comm | 0.030535 | 0.030535 | 0.030535 | 0.0 | 3.66 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.06 Other | | 0.07421 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59413 ave 59413 max 59413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59413 Ave neighs/atom = 512.181 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 : 1482588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482588 -824.61595 -824.61595 -481.20704 182.28642 -102.02528 -1523.8823 -824.61595 0 1482600 -824.61812 -824.61812 -86.287422 -28.899072 -96.281429 -133.68177 -824.61812 0 1482700 -824.61865 -824.61865 16.256561 38.332882 -5.2737843 15.710583 -824.61865 0 1482800 -824.61866 -824.61866 -1.3687159 -0.75808485 -2.8144065 -0.53365624 -824.61866 0 1482900 -824.61866 -824.61866 -0.59121376 -0.43838327 -0.93890188 -0.39635613 -824.61866 0 1483000 -824.61866 -824.61866 0.28568046 -0.27847335 0.52278549 0.61272925 -824.61866 0 1483100 -824.61866 -824.61866 0.1390112 0.029835903 0.28712151 0.10007618 -824.61866 0 1483200 -824.61866 -824.61866 0.40692168 0.26689183 0.76552715 0.18834605 -824.61866 0 1483300 -824.61866 -824.61866 -0.02614705 -0.04475659 -0.01396604 -0.01971852 -824.61866 0 1483346 -824.61866 -824.61866 0.058768691 0.061952982 0.068690283 0.045662807 -824.61866 0 Loop time of 1.05608 on 1 procs for 758 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 = -824.615949281 -824.618659241 -824.618659241 Force two-norm initial, final = 1.87362 0.000158171 Force max component initial, final = 1.79455 8.08822e-05 Final line search alpha, max atom move = 1 8.08822e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83993 | 0.83993 | 0.83993 | 0.0 | 79.53 Neigh | 0.082998 | 0.082998 | 0.082998 | 0.0 | 7.86 Comm | 0.038915 | 0.038915 | 0.038915 | 0.0 | 3.68 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.06 Other | | 0.0934 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59389 ave 59389 max 59389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59389 Ave neighs/atom = 511.974 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483346 -824.78479 -824.78479 -759.60273 253.55697 -159.49284 -2372.8723 -824.78479 0 1483400 -824.79123 -824.79123 44.840936 7.5770862 70.083771 56.861951 -824.79123 0 1483500 -824.79149 -824.79149 -2.2751256 -7.539701 3.5451595 -2.8308354 -824.79149 0 1483600 -824.7915 -824.7915 1.0501618 1.1237128 1.5195111 0.50726148 -824.7915 0 1483700 -824.7915 -824.7915 1.2948717 2.0035988 1.2260274 0.65498877 -824.7915 0 1483800 -824.7915 -824.7915 1.6077299 1.4893241 1.2023845 2.1314811 -824.7915 0 1483900 -824.7915 -824.7915 -0.0006505288 -0.00063673187 -0.001371863 5.7008493e-05 -824.7915 0 1484000 -824.7915 -824.7915 -0.00022087412 -0.00045798492 0.00087830207 -0.0010829395 -824.7915 0 1484100 -824.7915 -824.7915 2.8965301e-07 5.7804847e-07 -5.9616092e-08 3.5052665e-07 -824.7915 0 1484189 -824.7915 -824.7915 -8.3645734e-08 -5.081977e-08 -6.7192984e-08 -1.3292445e-07 -824.7915 0 Loop time of 1.21384 on 1 procs for 843 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 = -824.784791761 -824.791499442 -824.791499442 Force two-norm initial, final = 2.91398 1.85588e-10 Force max component initial, final = 2.794 1.56516e-10 Final line search alpha, max atom move = 1 1.56516e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93638 | 0.93638 | 0.93638 | 0.0 | 77.14 Neigh | 0.12616 | 0.12616 | 0.12616 | 0.0 | 10.39 Comm | 0.045717 | 0.045717 | 0.045717 | 0.0 | 3.77 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.06 Other | | 0.1047 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 138 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484189 -825.0168 -825.0168 -1042.56 318.66277 -231.68759 -3214.6551 -825.0168 0 1484200 -825.0267 -825.0267 -65.327997 -10.981462 35.186114 -220.18864 -825.0267 0 1484300 -825.02904 -825.02904 19.303254 119.54371 39.239367 -100.87332 -825.02904 0 1484400 -825.02924 -825.02924 -19.410635 -27.868881 -7.5556786 -22.807345 -825.02924 0 1484500 -825.02925 -825.02925 0.32304072 -1.5192283 3.6385125 -1.150162 -825.02925 0 1484600 -825.02925 -825.02925 -1.4010974 -2.846959 0.09608672 -1.4524199 -825.02925 0 1484700 -825.02925 -825.02925 -0.65926576 -0.24904326 -1.3497592 -0.37899479 -825.02925 0 1484800 -825.02925 -825.02925 -0.040112882 -0.062169578 0.020892704 -0.079061772 -825.02925 0 1484900 -825.02925 -825.02925 -0.00066560763 -0.0008579059 -0.00082347312 -0.00031544385 -825.02925 0 1485000 -825.02925 -825.02925 -5.7884772e-07 2.6042804e-06 -4.96511e-07 -3.8443125e-06 -825.02925 0 1485069 -825.02925 -825.02925 -1.0082421e-07 -2.1988016e-07 -2.2061578e-07 1.3802331e-07 -825.02925 0 Loop time of 1.30353 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 = -825.016802204 -825.029250767 -825.029250767 Force two-norm initial, final = 3.9448 4.07254e-10 Force max component initial, final = 3.78446 2.5966e-10 Final line search alpha, max atom move = 1 2.5966e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9792 | 0.9792 | 0.9792 | 0.0 | 75.12 Neigh | 0.16499 | 0.16499 | 0.16499 | 0.0 | 12.66 Comm | 0.049573 | 0.049573 | 0.049573 | 0.0 | 3.80 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.06 Other | | 0.1088 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 180 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485069 -825.31266 -825.31266 -1303.7535 371.50729 -284.12918 -3998.6385 -825.31266 0 1485100 -825.33044 -825.33044 -56.8007 115.25621 -203.02433 -82.633984 -825.33044 0 1485200 -825.3323 -825.3323 -41.765307 -163.01354 56.241504 -18.52389 -825.3323 0 1485300 -825.33234 -825.33234 -10.072416 -17.133086 -14.923938 1.8397762 -825.33234 0 1485400 -825.33235 -825.33235 0.090952838 -0.44593723 0.38696339 0.33183236 -825.33235 0 1485500 -825.33235 -825.33235 0.29718711 -0.05340598 0.51697367 0.42799363 -825.33235 0 1485600 -825.33235 -825.33235 0.015851951 0.15306608 0.083653316 -0.18916354 -825.33235 0 1485700 -825.33235 -825.33235 -0.019001054 -0.24914707 0.070857992 0.12128592 -825.33235 0 1485800 -825.33235 -825.33235 0.076671786 -0.10907076 0.11454934 0.22453679 -825.33235 0 1485900 -825.33235 -825.33235 -0.024961053 -0.03176974 -0.12562235 0.082508936 -825.33235 0 1486000 -825.33235 -825.33235 -0.001303173 0.0059714286 0.007940524 -0.017821472 -825.33235 0 1486100 -825.33235 -825.33235 0.0091625573 0.019850401 0.029229552 -0.021592282 -825.33235 0 1486200 -825.33235 -825.33235 1.7026359e-05 2.4042892e-05 2.3978195e-05 3.0579899e-06 -825.33235 0 1486260 -825.33235 -825.33235 2.6592298e-06 3.9466358e-06 1.4670034e-06 2.5640503e-06 -825.33235 0 Loop time of 1.72016 on 1 procs for 1191 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 = -825.312655787 -825.3323463 -825.3323463 Force two-norm initial, final = 4.90447 5.81031e-09 Force max component initial, final = 4.70619 4.64327e-09 Final line search alpha, max atom move = 1 4.64327e-09 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 77.03 Neigh | 0.18188 | 0.18188 | 0.18188 | 0.0 | 10.57 Comm | 0.064902 | 0.064902 | 0.064902 | 0.0 | 3.77 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.06 Other | | 0.1471 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 198 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486260 -825.67151 -825.67151 -1518.7596 433.85626 -324.41372 -4665.7215 -825.67151 0 1486300 -825.69649 -825.69649 -185.03686 85.410246 -761.74507 121.22423 -825.69649 0 1486400 -825.69901 -825.69901 -304.86753 -293.21555 -596.81901 -24.568032 -825.69901 0 1486500 -825.69915 -825.69915 5.1760035 -3.8676474 0.6828686 18.712789 -825.69915 0 1486600 -825.69915 -825.69915 2.6099784 -0.51456575 1.6237239 6.7207771 -825.69915 0 1486700 -825.69915 -825.69915 0.42734131 -0.63428692 0.71149054 1.2048203 -825.69915 0 1486800 -825.69915 -825.69915 0.0015250605 0.0029300974 0.0030317774 -0.0013866934 -825.69915 0 1486900 -825.69915 -825.69915 -1.4303758e-05 -0.0001873211 -6.9055904e-05 0.00021346573 -825.69915 0 1487000 -825.69915 -825.69915 -2.605798e-08 -1.2613124e-06 -1.2730022e-06 2.4561407e-06 -825.69915 0 1487079 -825.69915 -825.69915 7.0572067e-08 9.4370329e-08 4.8617755e-08 6.8728117e-08 -825.69915 0 Loop time of 1.24748 on 1 procs for 819 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 = -825.671505282 -825.699154419 -825.699154419 Force two-norm initial, final = 5.72643 1.60536e-10 Force max component initial, final = 5.48952 1.10984e-10 Final line search alpha, max atom move = 1 1.10984e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92841 | 0.92841 | 0.92841 | 0.0 | 74.42 Neigh | 0.16922 | 0.16922 | 0.16922 | 0.0 | 13.56 Comm | 0.047622 | 0.047622 | 0.047622 | 0.0 | 3.82 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.06 Other | | 0.1014 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 184 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487079 -826.08735 -826.08735 -1721.0144 451.8651 -368.56775 -5246.3407 -826.08735 0 1487100 -826.11771 -826.11771 -553.97155 -217.32956 -900.21788 -544.36722 -826.11771 0 1487200 -826.12274 -826.12274 -143.5549 -78.016851 -51.823672 -300.82418 -826.12274 0 1487300 -826.12311 -826.12311 -34.171457 -26.805982 -50.852552 -24.855838 -826.12311 0 1487400 -826.12312 -826.12312 -0.66951843 0.73213849 -2.1221128 -0.61858101 -826.12312 0 1487500 -826.12313 -826.12313 -0.45705393 -0.81450847 -0.74422089 0.18756756 -826.12313 0 1487600 -826.12313 -826.12313 0.14297943 0.19115707 0.10706151 0.13071971 -826.12313 0 1487700 -826.12313 -826.12313 0.0068798169 -0.0056936378 -0.042332788 0.068665876 -826.12313 0 1487800 -826.12313 -826.12313 1.2714771e-05 0.00053648105 0.00068910477 -0.0011874415 -826.12313 0 1487879 -826.12313 -826.12313 -1.0115055e-06 -1.510631e-06 -5.3822141e-07 -9.8566401e-07 -826.12313 0 Loop time of 1.22235 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 = -826.087353696 -826.123125229 -826.123125229 Force two-norm initial, final = 6.43778 2.66918e-09 Force max component initial, final = 6.17033 1.77579e-09 Final line search alpha, max atom move = 1 1.77579e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89023 | 0.89023 | 0.89023 | 0.0 | 72.83 Neigh | 0.18269 | 0.18269 | 0.18269 | 0.0 | 14.95 Comm | 0.048087 | 0.048087 | 0.048087 | 0.0 | 3.93 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.1005 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 199 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487879 -826.54855 -826.54855 -1863.5988 436.67594 -412.32813 -5615.1441 -826.54855 0 1487900 -826.58636 -826.58636 -132.76468 -171.98184 -216.33552 -9.9766894 -826.58636 0 1488000 -826.5905 -826.5905 -6.5579006 7.8051131 -16.028193 -11.450622 -826.5905 0 1488100 -826.59056 -826.59056 -1.2351898 -0.73404368 -0.97949911 -1.9920265 -826.59056 0 1488200 -826.59056 -826.59056 3.784904 -9.5878106 7.7811212 13.161401 -826.59056 0 1488300 -826.59056 -826.59056 0.076464487 1.5756238 0.28322585 -1.6294562 -826.59056 0 1488400 -826.59056 -826.59056 0.24192157 0.1535538 0.21831651 0.35389441 -826.59056 0 1488500 -826.59056 -826.59056 0.64192897 1.2664186 0.07191002 0.5874583 -826.59056 0 1488600 -826.59056 -826.59056 -0.31134203 -0.28136727 -0.36957166 -0.28308715 -826.59056 0 1488700 -826.59056 -826.59056 0.17926029 0.10122151 0.15935171 0.27720764 -826.59056 0 1488800 -826.59056 -826.59056 0.0008894295 0.0035654486 0.00060043766 -0.0014975977 -826.59056 0 1488900 -826.59056 -826.59056 0.0014646713 -0.0030016922 0.0024223801 0.004973326 -826.59056 0 1489000 -826.59056 -826.59056 -3.2784786e-06 -2.0374562e-05 -2.5661392e-05 3.6200519e-05 -826.59056 0 1489100 -826.59056 -826.59056 1.1880989e-07 2.1272031e-07 2.5848771e-07 -1.1477834e-07 -826.59056 0 1489132 -826.59056 -826.59056 5.7212831e-09 1.0446271e-09 -9.3975941e-09 2.5516816e-08 -826.59056 0 Loop time of 1.79548 on 1 procs for 1253 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 = -826.548549149 -826.590563492 -826.590563492 Force two-norm initial, final = 6.89138 5.0315e-11 Force max component initial, final = 6.60129 2.99994e-11 Final line search alpha, max atom move = 1 2.99994e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.407 | 1.407 | 1.407 | 0.0 | 78.36 Neigh | 0.16359 | 0.16359 | 0.16359 | 0.0 | 9.11 Comm | 0.06712 | 0.06712 | 0.06712 | 0.0 | 3.74 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010536 | 0.0010536 | 0.0010536 | 0.0 | 0.06 Other | | 0.1565 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 178 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489132 -827.02957 -827.02957 -1876.9742 403.71243 -379.97618 -5654.659 -827.02957 0 1489200 -827.07194 -827.07194 21.376568 -22.285266 -76.094172 162.50914 -827.07194 0 1489300 -827.07307 -827.07307 25.841354 29.457079 5.4882187 42.578763 -827.07307 0 1489400 -827.0731 -827.0731 2.7622141 2.6195873 2.8203241 2.846731 -827.0731 0 1489500 -827.0731 -827.0731 -1.8292727 -0.23283321 -2.3268085 -2.9281763 -827.0731 0 1489600 -827.0731 -827.0731 -0.071252289 -0.0023755999 0.040013592 -0.25139486 -827.0731 0 1489700 -827.0731 -827.0731 -0.043878694 -0.095244913 -0.38562964 0.34923847 -827.0731 0 1489800 -827.0731 -827.0731 -0.0025483105 -0.0057008914 0.0032973559 -0.0052413959 -827.0731 0 1489900 -827.0731 -827.0731 -1.097443e-05 -3.1216658e-05 7.4256034e-06 -9.132237e-06 -827.0731 0 1489975 -827.0731 -827.0731 6.1674404e-08 1.3654567e-07 -3.1425123e-07 3.6272877e-07 -827.0731 0 Loop time of 1.28514 on 1 procs for 843 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 = -827.029570377 -827.073103384 -827.073103384 Force two-norm initial, final = 6.9382 5.93974e-10 Force max component initial, final = 6.64477 4.26268e-10 Final line search alpha, max atom move = 1 4.26268e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.951 | 0.951 | 0.951 | 0.0 | 74.00 Neigh | 0.1794 | 0.1794 | 0.1794 | 0.0 | 13.96 Comm | 0.049381 | 0.049381 | 0.049381 | 0.0 | 3.84 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.06 Other | | 0.1045 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 195 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489975 -827.48613 -827.48613 -1749.098 316.19663 -355.00904 -5208.4816 -827.48613 0 1490000 -827.51882 -827.51882 -217.25056 -36.142494 399.45831 -1015.0675 -827.51882 0 1490100 -827.52324 -827.52324 40.876839 149.031 3.6791362 -30.079618 -827.52324 0 1490200 -827.5233 -827.5233 10.866976 -10.18912 29.39912 13.39093 -827.5233 0 1490300 -827.52331 -827.52331 6.6788174 9.1978748 7.73565 3.1029275 -827.52331 0 1490400 -827.52331 -827.52331 -0.67058518 0.034799376 0.066514295 -2.1130692 -827.52331 0 1490500 -827.52331 -827.52331 2.2280473 2.1812019 0.97772714 3.5252128 -827.52331 0 1490600 -827.52331 -827.52331 -0.84207054 0.29697942 -0.90345344 -1.9197376 -827.52331 0 1490700 -827.52331 -827.52331 0.061230729 -0.15154141 1.4357094 -1.1004758 -827.52331 0 1490800 -827.52331 -827.52331 -0.012321355 -0.086747041 0.11667047 -0.066887494 -827.52331 0 1490850 -827.52331 -827.52331 0.026828421 0.019654598 0.017498398 0.043332268 -827.52331 0 Loop time of 1.32508 on 1 procs for 875 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 = -827.486128957 -827.523311959 -827.523311959 Force two-norm initial, final = 6.38994 6.17431e-05 Force max component initial, final = 6.11778 5.09011e-05 Final line search alpha, max atom move = 1 5.09011e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98072 | 0.98072 | 0.98072 | 0.0 | 74.01 Neigh | 0.18314 | 0.18314 | 0.18314 | 0.0 | 13.82 Comm | 0.051825 | 0.051825 | 0.051825 | 0.0 | 3.91 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.05 Other | | 0.1085 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 197 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490850 -827.85169 -827.85169 -1407.7272 142.65547 -257.54308 -4108.2941 -827.85169 0 1490900 -827.87307 -827.87307 5.3817752 -9.0623073 21.591423 3.6162097 -827.87307 0 1491000 -827.87433 -827.87433 -22.08997 -36.241906 -5.6842878 -24.343718 -827.87433 0 1491100 -827.87435 -827.87435 -8.0884178 -0.062508765 -9.9607787 -14.241966 -827.87435 0 1491200 -827.87435 -827.87435 0.021827963 0.0487081 0.036119932 -0.019344141 -827.87435 0 1491300 -827.87435 -827.87435 0.049417401 0.43796023 0.005847116 -0.29555515 -827.87435 0 1491311 -827.87435 -827.87435 -0.11713146 -0.077817032 0.13300377 -0.40658111 -827.87435 0 Loop time of 0.750719 on 1 procs for 461 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 = -827.851689322 -827.874346542 -827.874346542 Force two-norm initial, final = 5.03119 0.000511599 Force max component initial, final = 4.82363 0.000477407 Final line search alpha, max atom move = 1 0.000477407 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52217 | 0.52217 | 0.52217 | 0.0 | 69.56 Neigh | 0.14077 | 0.14077 | 0.14077 | 0.0 | 18.75 Comm | 0.029779 | 0.029779 | 0.029779 | 0.0 | 3.97 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.05 Other | | 0.05751 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 152 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 : 1491311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491311 -828.04849 -828.04849 -735.17875 -7.351954 -65.490004 -2132.6943 -828.04849 0 1491400 -828.05445 -828.05445 -0.27540453 21.524712 55.837024 -78.18795 -828.05445 0 1491500 -828.05451 -828.05451 3.6738566 -0.40965455 6.7737906 4.6574338 -828.05451 0 1491600 -828.05451 -828.05451 1.0577129 -0.41521283 1.4799989 2.1083525 -828.05451 0 1491700 -828.05451 -828.05451 -0.058610499 -0.10845488 0.26604907 -0.33342569 -828.05451 0 1491800 -828.05451 -828.05451 0.03003627 0.030971353 0.062118062 -0.0029806055 -828.05451 0 1491900 -828.05451 -828.05451 0.037327559 0.07805575 0.0073310348 0.026595892 -828.05451 0 1492000 -828.05451 -828.05451 0.010315005 -0.043652428 0.045926244 0.028671199 -828.05451 0 1492100 -828.05451 -828.05451 0.00057475575 -0.00052116606 0.0014514538 0.00079397949 -828.05451 0 1492200 -828.05451 -828.05451 1.6142701e-06 -1.5819435e-05 -1.2760648e-05 3.3422893e-05 -828.05451 0 1492300 -828.05451 -828.05451 7.5793e-08 1.262112e-07 -2.0178109e-08 1.2134591e-07 -828.05451 0 1492304 -828.05451 -828.05451 9.8111719e-09 -5.8017012e-08 7.7238281e-08 1.0212247e-08 -828.05451 0 Loop time of 1.41754 on 1 procs for 993 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 = -828.048494586 -828.05451335 -828.05451335 Force two-norm initial, final = 2.60937 1.28464e-10 Force max component initial, final = 2.50329 9.06478e-11 Final line search alpha, max atom move = 1 9.06478e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 78.63 Neigh | 0.12707 | 0.12707 | 0.12707 | 0.0 | 8.96 Comm | 0.052392 | 0.052392 | 0.052392 | 0.0 | 3.70 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.1225 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492304 -828.02164 -828.02164 142.24418 -168.6261 184.31855 411.04008 -828.02164 0 1492400 -828.02185 -828.02185 -4.7207766 -3.852189 -6.6160264 -3.6941144 -828.02185 0 1492500 -828.02186 -828.02186 1.3076201 2.5644401 0.2756146 1.0828055 -828.02186 0 1492600 -828.02186 -828.02186 -0.031204377 0.00623462 -0.087059174 -0.012788578 -828.02186 0 1492700 -828.02186 -828.02186 -7.812508e-05 0.00055434126 -0.00024919803 -0.00053951847 -828.02186 0 1492800 -828.02186 -828.02186 6.3297435e-06 1.1786693e-05 3.2524259e-06 3.9501113e-06 -828.02186 0 1492900 -828.02186 -828.02186 -3.2840815e-07 -2.2083836e-07 -3.9360319e-07 -3.707829e-07 -828.02186 0 1493000 -828.02186 -828.02186 6.027271e-08 6.4887562e-08 5.5498154e-08 6.0432414e-08 -828.02186 0 1493075 -828.02186 -828.02186 9.4511837e-09 2.1245294e-08 -9.7897133e-11 7.2061544e-09 -828.02186 0 Loop time of 1.06809 on 1 procs for 771 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 = -828.021640876 -828.021856221 -828.021856221 Force two-norm initial, final = 0.581302 2.93309e-11 Force max component initial, final = 0.482394 2.49349e-11 Final line search alpha, max atom move = 1 2.49349e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86739 | 0.86739 | 0.86739 | 0.0 | 81.21 Neigh | 0.066205 | 0.066205 | 0.066205 | 0.0 | 6.20 Comm | 0.038367 | 0.038367 | 0.038367 | 0.0 | 3.59 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.06 Other | | 0.09532 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 1493075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493075 -827.77888 -827.77888 978.66427 -413.95108 413.62306 2936.3208 -827.77888 0 1493100 -827.78817 -827.78817 -102.82756 102.583 -59.325995 -351.73969 -827.78817 0 1493200 -827.78933 -827.78933 10.625916 5.4804026 12.603309 13.794038 -827.78933 0 1493300 -827.7894 -827.7894 -10.443762 -22.920488 4.0923939 -12.503191 -827.7894 0 1493400 -827.7894 -827.7894 0.5079913 2.2162057 1.4510817 -2.1433135 -827.7894 0 1493500 -827.7894 -827.7894 -0.26627091 -0.3388459 -0.30838431 -0.15158253 -827.7894 0 1493600 -827.7894 -827.7894 0.003584234 0.35523159 -1.0050193 0.66054046 -827.7894 0 1493700 -827.7894 -827.7894 -0.031698628 -0.058293295 0.15746367 -0.19426626 -827.7894 0 1493800 -827.7894 -827.7894 0.031832389 0.17067498 -0.0052075674 -0.069970243 -827.7894 0 1493900 -827.7894 -827.7894 0.0054391375 0.004140023 -0.014328977 0.026506367 -827.7894 0 1494000 -827.7894 -827.7894 0.0025666127 0.0015333811 -0.00071060926 0.0068770662 -827.7894 0 1494100 -827.7894 -827.7894 0.00035035101 0.00053880179 0.00030887471 0.00020337652 -827.7894 0 1494200 -827.7894 -827.7894 -2.7471146e-07 -5.6024678e-07 -9.0680794e-08 -1.732068e-07 -827.7894 0 1494252 -827.7894 -827.7894 -3.6420397e-08 -6.5479035e-08 -2.3194577e-08 -2.058758e-08 -827.7894 0 Loop time of 1.72492 on 1 procs for 1177 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 = -827.778875267 -827.789399568 -827.789399568 Force two-norm initial, final = 3.65866 9.61159e-11 Force max component initial, final = 3.44614 7.6871e-11 Final line search alpha, max atom move = 1 7.6871e-11 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3195 | 1.3195 | 1.3195 | 0.0 | 76.50 Neigh | 0.19411 | 0.19411 | 0.19411 | 0.0 | 11.25 Comm | 0.064863 | 0.064863 | 0.064863 | 0.0 | 3.76 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.06 Other | | 0.1451 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 210 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494252 -827.38961 -827.38961 1683.2812 -515.4617 585.44143 4979.864 -827.38961 0 1494300 -827.41632 -827.41632 -35.151984 -23.775295 -24.293848 -57.38681 -827.41632 0 1494400 -827.41761 -827.41761 2.3734942 -28.258536 -9.3910954 44.770114 -827.41761 0 1494500 -827.41762 -827.41762 -6.8742319 -17.202766 7.7916057 -11.211536 -827.41762 0 1494600 -827.41763 -827.41763 -1.9686481 -1.210534 -2.3613836 -2.3340268 -827.41763 0 1494700 -827.41763 -827.41763 -0.28402228 -0.22194018 -0.29908616 -0.33104048 -827.41763 0 1494800 -827.41763 -827.41763 0.00031442871 0.00039421389 -0.014658565 0.015207638 -827.41763 0 1494900 -827.41763 -827.41763 -4.777785e-05 -6.228574e-05 -0.00020086871 0.0001198209 -827.41763 0 1494919 -827.41763 -827.41763 -1.5733175e-05 -5.3381095e-05 7.7062017e-06 -1.5246315e-06 -827.41763 0 Loop time of 1.03467 on 1 procs for 667 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 = -827.389605821 -827.417625984 -827.417625984 Force two-norm initial, final = 6.15338 6.36481e-08 Force max component initial, final = 5.84559 6.26904e-08 Final line search alpha, max atom move = 1 6.26904e-08 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74757 | 0.74757 | 0.74757 | 0.0 | 72.25 Neigh | 0.16216 | 0.16216 | 0.16216 | 0.0 | 15.67 Comm | 0.040655 | 0.040655 | 0.040655 | 0.0 | 3.93 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.05 Other | | 0.08357 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 175 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494919 -826.93794 -826.93794 2047.7893 -569.52449 671.24067 6041.6516 -826.93794 0 1495000 -826.97765 -826.97765 -129.48127 -263.63278 46.283166 -171.09419 -826.97765 0 1495100 -826.97801 -826.97801 -13.158277 -10.151915 -33.12696 3.8040421 -826.97801 0 1495200 -826.97801 -826.97801 -5.3730132 -16.781117 -8.2909017 8.9529789 -826.97801 0 1495300 -826.97802 -826.97802 -0.6268433 0.08835301 -1.4506995 -0.51818342 -826.97802 0 1495400 -826.97802 -826.97802 -0.21097378 -0.24623404 0.051498333 -0.43818565 -826.97802 0 1495500 -826.97802 -826.97802 -0.077445243 -0.0955467 0.021553559 -0.15834259 -826.97802 0 1495600 -826.97802 -826.97802 -0.29532675 -0.11146271 -0.33991118 -0.43460638 -826.97802 0 1495700 -826.97802 -826.97802 -0.009244664 -0.011481925 -0.0059272388 -0.010324828 -826.97802 0 1495800 -826.97802 -826.97802 0.0017874039 0.001928537 0.0010431889 0.002390486 -826.97802 0 1495900 -826.97802 -826.97802 -0.00047014959 -0.0010660548 0.00025107981 -0.00059547373 -826.97802 0 1496000 -826.97802 -826.97802 -2.7163667e-06 1.3968978e-05 1.9871446e-05 -4.1989524e-05 -826.97802 0 1496099 -826.97802 -826.97802 3.5937652e-08 6.0773965e-08 1.4211904e-08 3.2827087e-08 -826.97802 0 Loop time of 1.71253 on 1 procs for 1180 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 = -826.937942127 -826.978016117 -826.978016117 Force two-norm initial, final = 7.45402 1.03799e-10 Force max component initial, final = 7.09422 7.14e-11 Final line search alpha, max atom move = 1 7.14e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3165 | 1.3165 | 1.3165 | 0.0 | 76.88 Neigh | 0.18224 | 0.18224 | 0.18224 | 0.0 | 10.64 Comm | 0.064964 | 0.064964 | 0.064964 | 0.0 | 3.79 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.06 Other | | 0.1476 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59686 ave 59686 max 59686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59686 Ave neighs/atom = 514.534 Neighbor list builds = 198 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496099 -826.48626 -826.48626 2070.3578 -690.5809 646.45891 6255.1953 -826.48626 0 1496100 -826.48855 -826.48855 -1371.277 -1764.093 -1365.3016 -984.43627 -826.48855 0 1496200 -826.52812 -826.52812 -46.80381 -91.666832 -10.405298 -38.3393 -826.52812 0 1496300 -826.52877 -826.52877 -13.40014 -21.465548 -2.2166194 -16.518252 -826.52877 0 1496400 -826.52878 -826.52878 -4.2036258 -6.9350648 -10.157287 4.4814742 -826.52878 0 1496500 -826.52878 -826.52878 0.18362908 -0.1510934 2.7397514 -2.0377708 -826.52878 0 1496600 -826.52878 -826.52878 0.056220213 0.21320117 0.05328074 -0.097821272 -826.52878 0 1496635 -826.52878 -826.52878 -0.011888793 -0.013498049 0.0086932418 -0.030861571 -826.52878 0 Loop time of 0.881567 on 1 procs for 536 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 = -826.486256175 -826.52878095 -826.52878095 Force two-norm initial, final = 7.72409 4.73199e-05 Force max component initial, final = 7.34784 3.62504e-05 Final line search alpha, max atom move = 1 3.62504e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59835 | 0.59835 | 0.59835 | 0.0 | 67.87 Neigh | 0.17968 | 0.17968 | 0.17968 | 0.0 | 20.38 Comm | 0.036131 | 0.036131 | 0.036131 | 0.0 | 4.10 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.05 Other | | 0.06683 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59606 ave 59606 max 59606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59606 Ave neighs/atom = 513.845 Neighbor list builds = 196 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496635 -826.07026 -826.07026 2003.651 -619.40279 592.6582 6037.6975 -826.07026 0 1496700 -826.10807 -826.10807 -13.022519 -36.214948 8.1346168 -10.987225 -826.10807 0 1496800 -826.10859 -826.10859 1.1731035 -0.26855898 -1.2423728 5.0302422 -826.10859 0 1496900 -826.1086 -826.1086 -4.9582748 0.93494382 -0.93275645 -14.877012 -826.1086 0 1497000 -826.1086 -826.1086 0.37050204 -3.0128198 5.4586654 -1.3343395 -826.1086 0 1497100 -826.1086 -826.1086 0.0037224207 -0.021494388 -0.008681779 0.041343429 -826.1086 0 1497105 -826.1086 -826.1086 0.065855191 -0.18099022 -0.019029696 0.39758549 -826.1086 0 Loop time of 0.754697 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 = -826.070257579 -826.108603444 -826.108603444 Force two-norm initial, final = 7.43609 0.000516505 Force max component initial, final = 7.09526 0.000467208 Final line search alpha, max atom move = 1 0.000467208 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52351 | 0.52351 | 0.52351 | 0.0 | 69.37 Neigh | 0.14183 | 0.14183 | 0.14183 | 0.0 | 18.79 Comm | 0.030242 | 0.030242 | 0.030242 | 0.0 | 4.01 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.06 Other | | 0.05858 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 155 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 : 1497105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497105 -825.70826 -825.70826 1750.3279 -585.04628 512.00617 5324.0238 -825.70826 0 1497200 -825.73835 -825.73835 78.712429 117.42126 66.697019 52.01901 -825.73835 0 1497300 -825.73843 -825.73843 6.3412898 20.168765 -6.5314416 5.386546 -825.73843 0 1497400 -825.73843 -825.73843 -0.052974331 -0.96546521 0.084456085 0.72208613 -825.73843 0 1497500 -825.73843 -825.73843 0.54529478 0.81898926 1.1698826 -0.35298756 -825.73843 0 1497600 -825.73843 -825.73843 0.026123582 0.016701528 0.20447381 -0.14280459 -825.73843 0 1497700 -825.73843 -825.73843 -0.00014568258 -0.00021209507 -0.00010430428 -0.0001206484 -825.73843 0 1497800 -825.73843 -825.73843 6.6632536e-05 0.00011247777 2.8594931e-06 8.4560348e-05 -825.73843 0 1497900 -825.73843 -825.73843 -1.8543954e-07 -4.8312117e-08 -6.5743823e-07 1.4943174e-07 -825.73843 0 1497934 -825.73843 -825.73843 7.5743844e-09 1.4989388e-08 7.7296619e-10 6.9607988e-09 -825.73843 0 Loop time of 1.22285 on 1 procs for 829 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 = -825.708258583 -825.738433753 -825.738433753 Force two-norm initial, final = 6.56227 2.441e-11 Force max component initial, final = 6.25912 1.76298e-11 Final line search alpha, max atom move = 1 1.76298e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92452 | 0.92452 | 0.92452 | 0.0 | 75.60 Neigh | 0.14843 | 0.14843 | 0.14843 | 0.0 | 12.14 Comm | 0.046664 | 0.046664 | 0.046664 | 0.0 | 3.82 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.06 Other | | 0.1024 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497934 -825.40707 -825.40707 1470.4318 -496.34342 417.31899 4490.3199 -825.40707 0 1498000 -825.42792 -825.42792 10.081136 -124.16281 200.19883 -45.792608 -825.42792 0 1498100 -825.42857 -825.42857 -4.693964 -5.6808603 -6.311758 -2.0892737 -825.42857 0 1498200 -825.4286 -825.4286 -1.3605845 6.0302046 9.3364399 -19.448398 -825.4286 0 1498300 -825.4286 -825.4286 -0.9644287 0.83356261 -0.85524874 -2.8716 -825.4286 0 1498400 -825.4286 -825.4286 0.50456517 1.1033746 -0.20181622 0.61213716 -825.4286 0 1498420 -825.4286 -825.4286 0.22751245 0.32911824 0.54514947 -0.19173034 -825.4286 0 Loop time of 0.821191 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.407073242 -825.428598489 -825.428598489 Force two-norm initial, final = 5.53125 0.000847058 Force max component initial, final = 5.28093 0.000641315 Final line search alpha, max atom move = 1 0.000641315 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54099 | 0.54099 | 0.54099 | 0.0 | 65.88 Neigh | 0.18495 | 0.18495 | 0.18495 | 0.0 | 22.52 Comm | 0.03398 | 0.03398 | 0.03398 | 0.0 | 4.14 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.05 Other | | 0.06073 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59492 ave 59492 max 59492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59492 Ave neighs/atom = 512.862 Neighbor list builds = 202 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498420 -825.16956 -825.16956 1162.1363 -400.67052 328.5103 3558.569 -825.16956 0 1498500 -825.18291 -825.18291 98.389254 76.872544 -229.33801 447.63323 -825.18291 0 1498600 -825.18323 -825.18323 -32.824495 -32.501966 -58.440452 -7.5310678 -825.18323 0 1498700 -825.18323 -825.18323 2.3167204 5.1840844 -2.4456433 4.2117199 -825.18323 0 1498800 -825.18323 -825.18323 0.13434887 0.0021043505 0.18193207 0.21901019 -825.18323 0 1498900 -825.18323 -825.18323 -0.020062381 -0.064327755 0.030896969 -0.026756357 -825.18323 0 1499000 -825.18323 -825.18323 0.040627799 -0.018925575 0.094205884 0.046603088 -825.18323 0 1499100 -825.18323 -825.18323 -0.00049684571 -0.00041724123 0.00029886724 -0.0013721631 -825.18323 0 1499200 -825.18323 -825.18323 -1.4645212e-07 -3.0200269e-07 -1.4937764e-07 1.202397e-08 -825.18323 0 1499298 -825.18323 -825.18323 1.3968679e-08 4.1483069e-08 4.1804957e-08 -4.1381991e-08 -825.18323 0 Loop time of 1.27583 on 1 procs for 878 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 = -825.169558871 -825.183230039 -825.183230039 Force two-norm initial, final = 4.38346 9.82291e-11 Force max component initial, final = 4.18645 4.91927e-11 Final line search alpha, max atom move = 1 4.91927e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97839 | 0.97839 | 0.97839 | 0.0 | 76.69 Neigh | 0.13914 | 0.13914 | 0.13914 | 0.0 | 10.91 Comm | 0.048151 | 0.048151 | 0.048151 | 0.0 | 3.77 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.1092 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 152 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499298 -824.99596 -824.99596 842.51795 -329.47128 234.43434 2622.5908 -824.99596 0 1499300 -824.99645 -824.99645 60.554406 331.73411 249.41526 -399.48615 -824.99645 0 1499400 -825.00333 -825.00333 23.577771 -0.64064398 48.136821 23.237136 -825.00333 0 1499500 -825.00337 -825.00337 1.5088235 0.49407992 2.1705944 1.8617963 -825.00337 0 1499600 -825.00337 -825.00337 3.087825 2.5486329 4.5981668 2.1166752 -825.00337 0 1499700 -825.00337 -825.00337 0.028202131 0.075542693 0.08379061 -0.07472691 -825.00337 0 1499752 -825.00337 -825.00337 -0.0010154274 -0.0015764824 0.0080631325 -0.0095329324 -825.00337 0 Loop time of 0.727229 on 1 procs for 454 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 = -824.995955445 -825.003368197 -825.003368197 Force two-norm initial, final = 3.23211 1.56605e-05 Force max component initial, final = 3.08613 1.12178e-05 Final line search alpha, max atom move = 1 1.12178e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50693 | 0.50693 | 0.50693 | 0.0 | 69.71 Neigh | 0.13384 | 0.13384 | 0.13384 | 0.0 | 18.40 Comm | 0.02924 | 0.02924 | 0.02924 | 0.0 | 4.02 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.05 Other | | 0.05672 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 146 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 : 1499752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499752 -824.88615 -824.88615 543.04935 -199.42051 158.48954 1670.079 -824.88615 0 1499800 -824.88902 -824.88902 45.014333 126.8447 144.95731 -136.759 -824.88902 0 1499900 -824.88918 -824.88918 -3.7182905 -3.7720706 -7.3987738 0.015972978 -824.88918 0 1500000 -824.88919 -824.88919 0.11239602 2.1535213 -1.3717019 -0.44463138 -824.88919 0 1500100 -824.88919 -824.88919 -0.033711046 -0.007257716 -0.21303229 0.11915687 -824.88919 0 1500200 -824.88919 -824.88919 -0.031283753 -0.05758697 -0.0079062117 -0.028358078 -824.88919 0 1500300 -824.88919 -824.88919 0.0038127818 0.0066861842 -7.3037635e-05 0.0048251989 -824.88919 0 1500379 -824.88919 -824.88919 -0.00034322703 0.00092767835 -0.00064032988 -0.0013170295 -824.88919 0 Loop time of 0.938398 on 1 procs for 627 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 = -824.886153146 -824.88918742 -824.88918742 Force two-norm initial, final = 2.05677 7.36218e-06 Force max component initial, final = 1.96564 1.55011e-06 Final line search alpha, max atom move = 1 1.55011e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6993 | 0.6993 | 0.6993 | 0.0 | 74.52 Neigh | 0.12295 | 0.12295 | 0.12295 | 0.0 | 13.10 Comm | 0.036875 | 0.036875 | 0.036875 | 0.0 | 3.93 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.06 Other | | 0.07863 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59426 ave 59426 max 59426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59426 Ave neighs/atom = 512.293 Neighbor list builds = 134 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500379 -824.83922 -824.83922 251.02173 -47.218334 77.459452 722.82407 -824.83922 0 1500400 -824.83972 -824.83972 -254.65232 -126.5169 -295.19851 -342.24154 -824.83972 0 1500500 -824.83979 -824.83979 -1.2308342 -2.0309006 -2.4141108 0.75250874 -824.83979 0 1500600 -824.8398 -824.8398 -0.75660733 0.55858572 -1.3601636 -1.4682441 -824.8398 0 1500700 -824.8398 -824.8398 0.52424148 0.10295287 0.80688564 0.66288592 -824.8398 0 1500800 -824.8398 -824.8398 -0.078237637 -0.12914198 0.10324793 -0.20881886 -824.8398 0 1500900 -824.8398 -824.8398 -0.00024468428 -0.0017641477 0.0022782887 -0.0012481938 -824.8398 0 1501000 -824.8398 -824.8398 -0.00037606834 0.0016602893 -0.0043261806 0.0015376862 -824.8398 0 1501100 -824.8398 -824.8398 3.0807524e-07 3.8072235e-07 2.0333645e-06 -1.4898612e-06 -824.8398 0 1501197 -824.8398 -824.8398 2.409363e-08 7.731264e-08 -5.1851243e-08 4.6819493e-08 -824.8398 0 Loop time of 1.1051 on 1 procs for 818 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 = -824.839219169 -824.839797092 -824.839797092 Force two-norm initial, final = 0.886979 1.24933e-10 Force max component initial, final = 0.850852 9.10119e-11 Final line search alpha, max atom move = 1 9.10119e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89979 | 0.89979 | 0.89979 | 0.0 | 81.42 Neigh | 0.061885 | 0.061885 | 0.061885 | 0.0 | 5.60 Comm | 0.04081 | 0.04081 | 0.04081 | 0.0 | 3.69 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.06 Other | | 0.1018 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 1501197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501197 -824.85505 -824.85505 -84.842718 4.3070498 -24.336842 -234.49836 -824.85505 0 1501200 -824.85506 -824.85506 35.340927 -71.760329 -16.231184 194.01429 -824.85506 0 1501300 -824.85511 -824.85511 0.94717421 0.49086437 4.0129794 -1.6623211 -824.85511 0 1501400 -824.85511 -824.85511 0.44716433 0.23601581 0.96575349 0.1397237 -824.85511 0 1501500 -824.85511 -824.85511 -0.059490535 0.14121148 0.063626385 -0.38330947 -824.85511 0 1501600 -824.85511 -824.85511 0.014988258 0.015378598 0.0111897 0.018396477 -824.85511 0 1501700 -824.85511 -824.85511 0.00031599264 0.00053468987 0.0017654209 -0.0013521329 -824.85511 0 1501800 -824.85511 -824.85511 2.3700605e-06 5.9146752e-07 2.5744653e-06 3.9442488e-06 -824.85511 0 1501900 -824.85511 -824.85511 7.4580875e-08 1.0842663e-07 -6.2995605e-07 7.4527204e-07 -824.85511 0 1501918 -824.85511 -824.85511 -4.2882296e-08 -6.0267855e-08 -3.1020596e-08 -3.7358436e-08 -824.85511 0 Loop time of 0.97484 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 = -824.855051105 -824.855105429 -824.855105429 Force two-norm initial, final = 0.285533 1.04078e-10 Force max component initial, final = 0.276049 7.09454e-11 Final line search alpha, max atom move = 1 7.09454e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79254 | 0.79254 | 0.79254 | 0.0 | 81.30 Neigh | 0.054487 | 0.054487 | 0.054487 | 0.0 | 5.59 Comm | 0.036018 | 0.036018 | 0.036018 | 0.0 | 3.69 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.06 Other | | 0.09101 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 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 : 1501918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501918 -824.93366 -824.93366 -344.49686 156.92298 -96.419971 -1093.9936 -824.93366 0 1502000 -824.93503 -824.93503 17.986773 -96.871153 -15.051958 165.88343 -824.93503 0 1502100 -824.93506 -824.93506 -0.85327078 -2.1811184 -0.52755385 0.14885995 -824.93506 0 1502200 -824.93506 -824.93506 0.11213795 0.82963329 -1.1887468 0.69552735 -824.93506 0 1502300 -824.93506 -824.93506 -0.03118901 0.18248669 0.51100379 -0.78705751 -824.93506 0 1502400 -824.93506 -824.93506 0.079048477 0.12556784 0.085850665 0.025726925 -824.93506 0 1502500 -824.93506 -824.93506 -0.0070810797 0.0085193658 -0.0018469457 -0.027915659 -824.93506 0 1502516 -824.93506 -824.93506 0.023225361 0.014474356 0.039902799 0.015298927 -824.93506 0 Loop time of 0.891351 on 1 procs for 598 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 = -824.933656293 -824.93505785 -824.93505785 Force two-norm initial, final = 1.35167 6.35539e-05 Force max component initial, final = 1.28781 4.69687e-05 Final line search alpha, max atom move = 1 4.69687e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65849 | 0.65849 | 0.65849 | 0.0 | 73.88 Neigh | 0.12331 | 0.12331 | 0.12331 | 0.0 | 13.83 Comm | 0.034773 | 0.034773 | 0.034773 | 0.0 | 3.90 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.06 Other | | 0.07411 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 136 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502516 -825.07548 -825.07548 -647.6213 239.22962 -192.6265 -1989.467 -825.07548 0 1502600 -825.08006 -825.08006 -51.061022 104.95111 -29.361582 -228.7726 -825.08006 0 1502700 -825.0801 -825.0801 0.27660713 5.4650404 -6.1567932 1.5215742 -825.0801 0 1502800 -825.0801 -825.0801 -0.029811401 0.30047395 -0.039195344 -0.35071281 -825.0801 0 1502900 -825.0801 -825.0801 0.085973865 0.19345761 0.10626421 -0.041800224 -825.0801 0 1502996 -825.0801 -825.0801 0.0079332555 0.020017753 0.0058669286 -0.0020849147 -825.0801 0 Loop time of 0.73316 on 1 procs for 480 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 = -825.075478437 -825.080103902 -825.080103902 Force two-norm initial, final = 2.45066 3.13222e-05 Force max component initial, final = 2.34174 2.35581e-05 Final line search alpha, max atom move = 1 2.35581e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52731 | 0.52731 | 0.52731 | 0.0 | 71.92 Neigh | 0.11678 | 0.11678 | 0.11678 | 0.0 | 15.93 Comm | 0.029235 | 0.029235 | 0.029235 | 0.0 | 3.99 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.06 Other | | 0.05934 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 129 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502996 -825.28092 -825.28092 -918.90743 320.88285 -253.43277 -2824.1724 -825.28092 0 1503000 -825.28602 -825.28602 565.6097 1157.2378 2340.9258 -1801.3345 -825.28602 0 1503100 -825.29043 -825.29043 -27.11829 -4.902808 -43.541251 -32.910813 -825.29043 0 1503200 -825.29049 -825.29049 12.609815 -0.60026724 -1.4871383 39.91685 -825.29049 0 1503300 -825.29049 -825.29049 0.1673101 0.16156011 0.83295717 -0.49258697 -825.29049 0 1503400 -825.29049 -825.29049 -0.4833978 -0.16593631 -0.71897368 -0.56528342 -825.29049 0 1503500 -825.29049 -825.29049 0.0034065384 0.056001394 0.092461093 -0.13824287 -825.29049 0 1503600 -825.29049 -825.29049 -0.041921562 -0.12527305 -0.054299313 0.053807679 -825.29049 0 1503700 -825.29049 -825.29049 0.080439006 0.20468709 0.17276179 -0.13613186 -825.29049 0 1503800 -825.29049 -825.29049 0.0060527534 0.014763031 0.017896545 -0.014501316 -825.29049 0 1503852 -825.29049 -825.29049 0.00023295241 -0.0032199976 0.0012925118 0.0026263431 -825.29049 0 Loop time of 1.26504 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 = -825.280918178 -825.290492496 -825.290492496 Force two-norm initial, final = 3.47527 5.13709e-06 Force max component initial, final = 3.32372 3.7886e-06 Final line search alpha, max atom move = 1 3.7886e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94671 | 0.94671 | 0.94671 | 0.0 | 74.84 Neigh | 0.16263 | 0.16263 | 0.16263 | 0.0 | 12.86 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 3.86 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.06 Other | | 0.1059 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 178 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503852 -825.55033 -825.55033 -1178.4652 379.11051 -328.02747 -3586.4787 -825.55033 0 1503900 -825.5655 -825.5655 20.610724 -18.263688 -8.6222755 88.718135 -825.5655 0 1504000 -825.56619 -825.56619 -9.0189523 -2.0859699 -12.795816 -12.175071 -825.56619 0 1504100 -825.56622 -825.56622 -4.1879257 -6.6197273 -0.98347147 -4.9605782 -825.56622 0 1504200 -825.56622 -825.56622 -0.46840428 0.51612273 0.4784604 -2.399796 -825.56622 0 1504300 -825.56622 -825.56622 -0.17713205 -0.250301 -0.86152041 0.58042527 -825.56622 0 1504400 -825.56622 -825.56622 0.074148867 0.11136603 0.02788244 0.083198136 -825.56622 0 1504500 -825.56622 -825.56622 -0.00066448663 -0.00043963741 -0.00029520376 -0.0012586187 -825.56622 0 1504535 -825.56622 -825.56622 -4.6821735e-05 0.00027069159 -0.00013173183 -0.00027942496 -825.56622 0 Loop time of 1.05381 on 1 procs for 683 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 = -825.550334413 -825.566224608 -825.566224608 Force two-norm initial, final = 4.41335 6.50364e-07 Force max component initial, final = 4.21991 3.28779e-07 Final line search alpha, max atom move = 1 3.28779e-07 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75341 | 0.75341 | 0.75341 | 0.0 | 71.49 Neigh | 0.1729 | 0.1729 | 0.1729 | 0.0 | 16.41 Comm | 0.042014 | 0.042014 | 0.042014 | 0.0 | 3.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.05 Other | | 0.08475 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504535 -825.88192 -825.88192 -1400.2405 468.85517 -391.16975 -4278.4069 -825.88192 0 1504600 -825.90431 -825.90431 -133.91197 -65.823721 -177.24065 -158.67153 -825.90431 0 1504700 -825.90518 -825.90518 4.3208836 -2.7996051 9.0148908 6.7473651 -825.90518 0 1504800 -825.90519 -825.90519 4.2532964 18.010271 -11.863731 6.6133486 -825.90519 0 1504900 -825.90519 -825.90519 -0.27797287 0.69870517 -2.6757072 1.1430835 -825.90519 0 1505000 -825.90519 -825.90519 -0.08783857 -0.09499829 -0.18920686 0.020689441 -825.90519 0 1505100 -825.90519 -825.90519 0.019534271 0.035071491 -0.0063829305 0.029914253 -825.90519 0 1505124 -825.90519 -825.90519 0.094034988 0.071809664 0.073702983 0.13659232 -825.90519 0 Loop time of 0.917017 on 1 procs for 589 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 = -825.881918758 -825.905193737 -825.905193737 Force two-norm initial, final = 5.26929 0.000204538 Force max component initial, final = 5.0326 0.000160673 Final line search alpha, max atom move = 1 0.000160673 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66601 | 0.66601 | 0.66601 | 0.0 | 72.63 Neigh | 0.14169 | 0.14169 | 0.14169 | 0.0 | 15.45 Comm | 0.035644 | 0.035644 | 0.035644 | 0.0 | 3.89 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.06 Other | | 0.07303 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 156 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505124 -826.26978 -826.26978 -1590.9177 519.77726 -444.86422 -4847.6661 -826.26978 0 1505200 -826.29994 -826.29994 -137.13448 -555.51794 -65.203753 209.31826 -826.29994 0 1505300 -826.30036 -826.30036 13.057032 36.05419 -13.520214 16.63712 -826.30036 0 1505400 -826.30038 -826.30038 -1.3930128 -2.0025698 1.9560958 -4.1325645 -826.30038 0 1505500 -826.30038 -826.30038 -0.29574367 -0.2071751 0.085947707 -0.76600361 -826.30038 0 1505600 -826.30038 -826.30038 3.9026655 7.3971893 2.9264871 1.3843201 -826.30038 0 1505700 -826.30038 -826.30038 0.33789468 0.83088839 0.053290881 0.12950476 -826.30038 0 1505800 -826.30038 -826.30038 -0.18287334 -0.29863881 -0.02026491 -0.2297163 -826.30038 0 1505900 -826.30038 -826.30038 -0.070077687 -0.12313323 -0.10585001 0.018750176 -826.30038 0 1506000 -826.30038 -826.30038 -0.058122332 -0.039971295 -0.06846717 -0.06592853 -826.30038 0 1506100 -826.30038 -826.30038 -0.0097380584 -0.0065895035 -0.036673372 0.0140487 -826.30038 0 1506200 -826.30038 -826.30038 0.0016894373 -0.080444793 0.086310701 -0.00079759645 -826.30038 0 1506300 -826.30038 -826.30038 -0.00031400174 -0.00041272816 -0.00041121865 -0.00011805841 -826.30038 0 1506400 -826.30038 -826.30038 -3.4617989e-09 2.8787922e-08 2.5344693e-08 -6.4518012e-08 -826.30038 0 1506484 -826.30038 -826.30038 -1.2110468e-08 -1.361804e-08 -1.5002302e-08 -7.7110606e-09 -826.30038 0 Loop time of 1.91831 on 1 procs for 1360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.269778844 -826.300381579 -826.300381579 Force two-norm initial, final = 5.97204 3.5943e-11 Force max component initial, final = 5.70025 1.76349e-11 Final line search alpha, max atom move = 1 1.76349e-11 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.514 | 1.514 | 1.514 | 0.0 | 78.92 Neigh | 0.16392 | 0.16392 | 0.16392 | 0.0 | 8.55 Comm | 0.071231 | 0.071231 | 0.071231 | 0.0 | 3.71 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.06 Other | | 0.1678 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 180 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506484 -826.70087 -826.70087 -1757.9277 530.02826 -499.73949 -5304.0718 -826.70087 0 1506500 -826.73242 -826.73242 -27.481549 -171.056 -64.538077 153.14943 -826.73242 0 1506600 -826.73739 -826.73739 -107.6938 8.0187527 -140.17902 -190.92113 -826.73739 0 1506700 -826.73749 -826.73749 26.528389 21.580071 29.727789 28.277309 -826.73749 0 1506800 -826.7375 -826.7375 7.7986026 12.040106 10.658075 0.69762707 -826.7375 0 1506900 -826.7375 -826.7375 -0.34112719 1.3603259 0.38876521 -2.7724727 -826.7375 0 1507000 -826.7375 -826.7375 0.31198261 0.031670641 0.26708855 0.63718862 -826.7375 0 1507100 -826.7375 -826.7375 -0.041416828 -0.038610133 -0.0067462834 -0.078894067 -826.7375 0 1507200 -826.7375 -826.7375 -1.4964734e-06 0.00066415691 -0.0005475984 -0.00012104792 -826.7375 0 1507300 -826.7375 -826.7375 1.5960496e-07 3.6294254e-06 -1.7206026e-06 -1.4300079e-06 -826.7375 0 1507383 -826.7375 -826.7375 9.8524179e-09 1.0218966e-07 -3.5177471e-08 -3.7454936e-08 -826.7375 0 Loop time of 1.32861 on 1 procs for 899 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 = -826.70086991 -826.737503136 -826.737503136 Force two-norm initial, final = 6.52723 1.5872e-10 Force max component initial, final = 6.23455 1.20054e-10 Final line search alpha, max atom move = 1 1.20054e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99263 | 0.99263 | 0.99263 | 0.0 | 74.71 Neigh | 0.17023 | 0.17023 | 0.17023 | 0.0 | 12.81 Comm | 0.05176 | 0.05176 | 0.05176 | 0.0 | 3.90 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.06 Other | | 0.113 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 186 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507383 -827.15012 -827.15012 -1794.9675 509.39096 -560.36346 -5333.93 -827.15012 0 1507400 -827.18246 -827.18246 566.01939 821.37486 -138.18728 1014.8706 -827.18246 0 1507500 -827.18813 -827.18813 19.706648 83.469307 -32.663888 8.3145265 -827.18813 0 1507600 -827.18815 -827.18815 1.5859 -73.648398 -6.663489 85.069587 -827.18815 0 1507700 -827.18815 -827.18815 1.5701426 1.6739883 2.7553785 0.28106105 -827.18815 0 1507800 -827.18815 -827.18815 0.073037585 0.58560863 -0.58849934 0.22200346 -827.18815 0 1507900 -827.18815 -827.18815 0.38711621 0.8310083 -0.14235901 0.47269935 -827.18815 0 1508000 -827.18815 -827.18815 -0.34043438 -0.24724787 -0.57309669 -0.20095859 -827.18815 0 1508100 -827.18815 -827.18815 0.0071985086 0.020661477 -0.032186128 0.033120177 -827.18815 0 1508200 -827.18815 -827.18815 -0.00050800523 0.0014558712 -0.0037312916 0.0007514047 -827.18815 0 1508300 -827.18815 -827.18815 2.4273052e-05 -3.7191763e-05 -4.0572391e-05 0.00015058331 -827.18815 0 1508400 -827.18815 -827.18815 7.5421644e-06 1.0420131e-06 1.2225301e-05 9.3591794e-06 -827.18815 0 1508468 -827.18815 -827.18815 6.2521901e-07 2.6832535e-06 -1.850631e-06 1.0430345e-06 -827.18815 0 Loop time of 1.53195 on 1 procs for 1085 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 = -827.150117222 -827.188152307 -827.188152307 Force two-norm initial, final = 6.57292 4.12299e-09 Force max component initial, final = 6.26706 3.15095e-09 Final line search alpha, max atom move = 1 3.15095e-09 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1943 | 1.1943 | 1.1943 | 0.0 | 77.96 Neigh | 0.14304 | 0.14304 | 0.14304 | 0.0 | 9.34 Comm | 0.058079 | 0.058079 | 0.058079 | 0.0 | 3.79 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.06 Other | | 0.1353 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508468 -827.57267 -827.57267 -1642.9696 477.74857 -549.68649 -4856.9709 -827.57267 0 1508500 -827.60213 -827.60213 -1417.5119 -1961.7294 -1271.7936 -1019.0127 -827.60213 0 1508600 -827.60457 -827.60457 78.596849 162.7149 -12.262771 85.338419 -827.60457 0 1508700 -827.6047 -827.6047 -3.2318664 -3.1081756 -2.1410735 -4.4463501 -827.6047 0 1508800 -827.60471 -827.60471 3.8978684 5.6378352 -0.57071604 6.6264859 -827.60471 0 1508900 -827.60471 -827.60471 -11.924176 -22.836555 -3.7491999 -9.1867736 -827.60471 0 1509000 -827.60471 -827.60471 -0.17147264 -0.2494824 -0.45746177 0.19252626 -827.60471 0 1509100 -827.60471 -827.60471 -0.07176179 -0.35993236 -0.021814605 0.16646159 -827.60471 0 1509200 -827.60471 -827.60471 -0.31936366 -0.2033433 -0.37320259 -0.3815451 -827.60471 0 1509300 -827.60471 -827.60471 -0.030357445 -0.044320234 -0.016996411 -0.029755688 -827.60471 0 1509400 -827.60471 -827.60471 -0.011834139 0.013480391 -0.052519886 0.0035370797 -827.60471 0 1509500 -827.60471 -827.60471 -0.0018489873 -0.0025918235 -0.0011766663 -0.0017784721 -827.60471 0 1509600 -827.60471 -827.60471 -5.3606771e-08 -8.4285318e-08 -1.2856796e-08 -6.3678199e-08 -827.60471 0 1509698 -827.60471 -827.60471 -9.4902035e-10 2.1687204e-09 -7.5195707e-09 2.5037893e-09 -827.60471 0 Loop time of 1.82055 on 1 procs for 1230 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 = -827.572671352 -827.604714485 -827.604714485 Force two-norm initial, final = 5.99611 1.37843e-11 Force max component initial, final = 5.70431 8.82888e-12 Final line search alpha, max atom move = 1 8.82888e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 74.43 Neigh | 0.24096 | 0.24096 | 0.24096 | 0.0 | 13.24 Comm | 0.070821 | 0.070821 | 0.070821 | 0.0 | 3.89 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0010722 | 0.0010722 | 0.0010722 | 0.0 | 0.06 Other | | 0.1524 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 266 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509698 -827.90251 -827.90251 -1247.7319 398.14767 -464.21692 -3677.1266 -827.90251 0 1509700 -827.90353 -827.90353 -579.24997 -942.8429 -810.47105 15.564046 -827.90353 0 1509800 -827.92085 -827.92085 45.261108 237.0857 -36.701642 -64.600735 -827.92085 0 1509900 -827.92093 -827.92093 2.8218485 -2.5949027 4.296237 6.7642112 -827.92093 0 1510000 -827.92093 -827.92093 1.3955462 0.80419682 0.92780004 2.4546418 -827.92093 0 1510100 -827.92093 -827.92093 0.011944946 -0.0013568947 0.12665467 -0.089462937 -827.92093 0 1510200 -827.92093 -827.92093 0.0019453696 0.0034721887 0.0069319276 -0.0045680073 -827.92093 0 1510300 -827.92093 -827.92093 -4.9108952e-05 -4.9629513e-05 -0.00013543365 3.7736307e-05 -827.92093 0 1510336 -827.92093 -827.92093 -4.8526457e-05 -4.6041222e-05 -0.00012020425 2.0666102e-05 -827.92093 0 Loop time of 0.96686 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.902506401 -827.920932829 -827.920932829 Force two-norm initial, final = 4.55423 1.58748e-07 Force max component initial, final = 4.31705 1.41096e-07 Final line search alpha, max atom move = 1 1.41096e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70541 | 0.70541 | 0.70541 | 0.0 | 72.96 Neigh | 0.14379 | 0.14379 | 0.14379 | 0.0 | 14.87 Comm | 0.038037 | 0.038037 | 0.038037 | 0.0 | 3.93 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.05 Other | | 0.07896 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 158 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 : 1510336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510336 -828.06187 -828.06187 -587.20107 269.52336 -294.07803 -1737.0485 -828.06187 0 1510400 -828.06576 -828.06576 -146.95705 -120.18974 -171.37374 -149.30766 -828.06576 0 1510500 -828.06587 -828.06587 -6.060458 -11.483339 -6.3492942 -0.34874091 -828.06587 0 1510600 -828.06587 -828.06587 -1.3614929 2.4604706 -1.3797987 -5.1651507 -828.06587 0 1510700 -828.06587 -828.06587 0.0037656362 0.013023203 -0.0033219512 0.0015956565 -828.06587 0 1510800 -828.06587 -828.06587 9.0412244e-05 0.0012383719 0.00081434771 -0.0017814829 -828.06587 0 1510877 -828.06587 -828.06587 -7.1937336e-05 -0.00016598921 4.0983589e-05 -9.0806393e-05 -828.06587 0 Loop time of 0.771001 on 1 procs for 541 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 = -828.061873084 -828.065869367 -828.065869367 Force two-norm initial, final = 2.17547 4.33336e-07 Force max component initial, final = 2.03881 1.94786e-07 Final line search alpha, max atom move = 1 1.94786e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59649 | 0.59649 | 0.59649 | 0.0 | 77.37 Neigh | 0.077976 | 0.077976 | 0.077976 | 0.0 | 10.11 Comm | 0.029208 | 0.029208 | 0.029208 | 0.0 | 3.79 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.07 Other | | 0.06673 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1510877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510877 -827.9967 -827.9967 290.25423 108.61149 -64.107484 826.25869 -827.9967 0 1510900 -827.99746 -827.99746 33.818734 63.217158 8.1189287 30.120114 -827.99746 0 1511000 -827.99755 -827.99755 -2.7488395 -11.443039 12.954045 -9.7575241 -827.99755 0 1511100 -827.99755 -827.99755 -2.5471275 -0.89026449 -4.0506051 -2.7005129 -827.99755 0 1511200 -827.99755 -827.99755 0.077713457 0.28395406 0.11584938 -0.16666307 -827.99755 0 1511300 -827.99755 -827.99755 0.034597164 0.016370324 0.032901005 0.054520163 -827.99755 0 1511400 -827.99755 -827.99755 0.0044964405 0.017494006 0.0012920985 -0.0052967832 -827.99755 0 1511426 -827.99755 -827.99755 0.010905156 0.0049787398 0.037223121 -0.009486393 -827.99755 0 Loop time of 0.774929 on 1 procs for 549 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 = -827.996695292 -827.997547391 -827.997547391 Force two-norm initial, final = 1.02115 4.65693e-05 Force max component initial, final = 0.969682 4.36871e-05 Final line search alpha, max atom move = 1 4.36871e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60653 | 0.60653 | 0.60653 | 0.0 | 78.27 Neigh | 0.070773 | 0.070773 | 0.070773 | 0.0 | 9.13 Comm | 0.028985 | 0.028985 | 0.028985 | 0.0 | 3.74 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.06 Other | | 0.06803 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1511426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511426 -827.71588 -827.71588 1187.8486 -56.345089 185.27652 3434.6143 -827.71588 0 1511500 -827.72961 -827.72961 32.263003 99.589844 12.242271 -15.043105 -827.72961 0 1511600 -827.72987 -827.72987 5.6938529 4.0196814 8.0540103 5.007867 -827.72987 0 1511700 -827.72988 -827.72988 0.89653681 0.49259598 1.2873651 0.90964935 -827.72988 0 1511800 -827.72988 -827.72988 -0.13417654 -0.74894732 0.0064476536 0.33997004 -827.72988 0 1511900 -827.72988 -827.72988 -0.027568444 -0.15756395 0.15580345 -0.080944835 -827.72988 0 1512000 -827.72988 -827.72988 -0.016576086 -0.26367842 0.4526545 -0.23870433 -827.72988 0 1512100 -827.72988 -827.72988 0.21601951 0.03375582 0.37435676 0.23994595 -827.72988 0 1512200 -827.72988 -827.72988 0.011998217 0.020340768 -0.061949585 0.077603469 -827.72988 0 1512300 -827.72988 -827.72988 0.01555439 -0.013529802 0.011116373 0.049076598 -827.72988 0 1512400 -827.72988 -827.72988 -6.2337027e-05 0.00016967127 0.00013656444 -0.00049324679 -827.72988 0 1512500 -827.72988 -827.72988 3.0077028e-07 -2.8303655e-06 -5.5172504e-07 4.2844014e-06 -827.72988 0 1512511 -827.72988 -827.72988 0.0016298145 0.0016112121 0.0015920895 0.0016861418 -827.72988 0 Loop time of 1.50774 on 1 procs for 1085 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 = -827.715877374 -827.729877054 -827.729877054 Force two-norm initial, final = 4.20604 3.3178e-06 Force max component initial, final = 4.03102 1.97883e-06 Final line search alpha, max atom move = 1 1.97883e-06 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1978 | 1.1978 | 1.1978 | 0.0 | 79.44 Neigh | 0.11923 | 0.11923 | 0.11923 | 0.0 | 7.91 Comm | 0.055865 | 0.055865 | 0.055865 | 0.0 | 3.71 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.06 Other | | 0.1337 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512511 -827.28983 -827.28983 1846.6587 -291.80183 372.55391 5459.2239 -827.28983 0 1512600 -827.32256 -827.32256 3.9903157 -22.679313 30.553127 4.0971325 -827.32256 0 1512700 -827.32328 -827.32328 2.5697212 1.0993952 2.4784475 4.1313207 -827.32328 0 1512800 -827.32328 -827.32328 -0.55805504 -0.78044109 -2.8254057 1.9316817 -827.32328 0 1512900 -827.32329 -827.32329 0.11187864 -0.87508868 -0.10461324 1.3153378 -827.32329 0 1513000 -827.32329 -827.32329 -0.12827428 0.37950239 -0.50870417 -0.25562107 -827.32329 0 1513100 -827.32329 -827.32329 -0.15684889 -0.37184618 0.31300529 -0.41170579 -827.32329 0 1513200 -827.32329 -827.32329 0.036499092 0.47642908 0.022801512 -0.38973332 -827.32329 0 1513300 -827.32329 -827.32329 -0.083200874 -0.10765791 -0.057505516 -0.084439194 -827.32329 0 1513400 -827.32329 -827.32329 -0.0064843039 -0.0037915695 -0.0066188833 -0.0090424589 -827.32329 0 1513500 -827.32329 -827.32329 -8.4071109e-05 -3.5022391e-05 -0.00012924798 -8.7942963e-05 -827.32329 0 1513600 -827.32329 -827.32329 -5.3619617e-09 -6.0874375e-07 6.5292402e-07 -6.0266148e-08 -827.32329 0 1513700 -827.32329 -827.32329 -3.1563789e-08 -3.1810822e-08 -2.9911573e-08 -3.2968971e-08 -827.32329 0 1513749 -827.32329 -827.32329 -2.8187621e-09 2.3455332e-09 -1.3961502e-08 3.1596828e-09 -827.32329 0 Loop time of 1.73201 on 1 procs for 1238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.289825656 -827.323285847 -827.323285847 Force two-norm initial, final = 6.6951 3.0562e-11 Force max component initial, final = 6.40863 1.63943e-11 Final line search alpha, max atom move = 1 1.63943e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.363 | 1.363 | 1.363 | 0.0 | 78.69 Neigh | 0.15012 | 0.15012 | 0.15012 | 0.0 | 8.67 Comm | 0.06506 | 0.06506 | 0.06506 | 0.0 | 3.76 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.06 Other | | 0.1526 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 165 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513749 -826.80367 -826.80367 2210.8209 -391.67904 467.9754 6556.1663 -826.80367 0 1513800 -826.84906 -826.84906 -64.809456 -106.84129 -26.161562 -61.425512 -826.84906 0 1513900 -826.85025 -826.85025 -31.447577 -21.989738 -140.71321 68.360218 -826.85025 0 1514000 -826.85033 -826.85033 3.1056919 4.6022473 2.3670031 2.3478253 -826.85033 0 1514100 -826.85034 -826.85034 -0.33180549 0.58219337 -0.78987157 -0.78773828 -826.85034 0 1514200 -826.85034 -826.85034 -0.34346774 -0.2090699 -0.41984271 -0.40149061 -826.85034 0 1514300 -826.85034 -826.85034 -0.0089245494 -0.0091525471 -0.0057902482 -0.011830853 -826.85034 0 1514400 -826.85034 -826.85034 -0.0030027706 -0.0097875324 -0.0017618346 0.002541055 -826.85034 0 1514500 -826.85034 -826.85034 1.1330273e-06 5.2675401e-05 0.00011764053 -0.00016691685 -826.85034 0 1514527 -826.85034 -826.85034 -1.2314272e-08 5.5270417e-07 -3.9133009e-07 -1.983169e-07 -826.85034 0 Loop time of 1.23563 on 1 procs for 778 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 = -826.803672737 -826.850336199 -826.850336199 Force two-norm initial, final = 8.0425 8.37258e-10 Force max component initial, final = 7.69902 6.49412e-10 Final line search alpha, max atom move = 1 6.49412e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85953 | 0.85953 | 0.85953 | 0.0 | 69.56 Neigh | 0.2262 | 0.2262 | 0.2262 | 0.0 | 18.31 Comm | 0.050279 | 0.050279 | 0.050279 | 0.0 | 4.07 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.09875 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 247 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514527 -826.32009 -826.32009 2268.6415 -506.62463 495.57209 6816.9771 -826.32009 0 1514600 -826.36835 -826.36835 46.340176 32.481173 55.241251 51.298103 -826.36835 0 1514700 -826.36954 -826.36954 0.025551281 7.2385357 -25.744777 18.582895 -826.36954 0 1514800 -826.36956 -826.36956 -0.85113305 -0.7959917 -3.3459112 1.5885038 -826.36956 0 1514900 -826.36956 -826.36956 0.33744111 0.35487247 -1.4468842 2.1043351 -826.36956 0 1515000 -826.36956 -826.36956 0.24822501 0.46800862 0.13193829 0.14472811 -826.36956 0 1515100 -826.36956 -826.36956 0.41887926 0.029625708 0.73372025 0.49329182 -826.36956 0 1515200 -826.36956 -826.36956 -0.046249812 -0.10352909 -0.059320985 0.02410064 -826.36956 0 1515258 -826.36956 -826.36956 -0.10623747 0.066866012 -0.10555554 -0.28002287 -826.36956 0 Loop time of 1.10008 on 1 procs for 731 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 = -826.320088453 -826.369563305 -826.369563305 Force two-norm initial, final = 8.36796 0.000389424 Force max component initial, final = 8.00868 0.000328957 Final line search alpha, max atom move = 1 0.000328957 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80799 | 0.80799 | 0.80799 | 0.0 | 73.45 Neigh | 0.15615 | 0.15615 | 0.15615 | 0.0 | 14.19 Comm | 0.043333 | 0.043333 | 0.043333 | 0.0 | 3.94 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.06 Other | | 0.09186 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 Neighbor list builds = 170 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 : 1515258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515258 -826.6103 -826.6103 -1050.6301 -220.33512 208.34324 -3139.8984 -826.6103 0 1515300 -826.62221 -826.62221 247.64869 383.91743 469.22017 -110.19152 -826.62221 0 1515400 -826.6227 -826.6227 -5.8910085 4.1327097 -16.599496 -5.2062397 -826.6227 0 1515500 -826.62276 -826.62276 -1.0556567 5.2597761 -6.1392245 -2.2875216 -826.62276 0 1515600 -826.62276 -826.62276 -0.474181 -0.066031097 -1.3905736 0.034061662 -826.62276 0 1515647 -826.62276 -826.62276 0.17039056 -0.018936444 0.28663847 0.24346965 -826.62276 0 Loop time of 0.627494 on 1 procs for 389 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 = -826.610300446 -826.622757563 -826.622757563 Force two-norm initial, final = 3.85004 0.000592007 Force max component initial, final = 3.69045 0.000336807 Final line search alpha, max atom move = 1 0.000336807 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43045 | 0.43045 | 0.43045 | 0.0 | 68.60 Neigh | 0.12144 | 0.12144 | 0.12144 | 0.0 | 19.35 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 4.10 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.05 Other | | 0.04948 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 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 : 1515647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515647 -826.13758 -826.13758 2060.2948 -659.28125 569.90106 6270.2647 -826.13758 0 1515700 -826.17837 -826.17837 -45.593701 -358.57695 92.412485 129.38336 -826.17837 0 1515800 -826.17981 -826.17981 -17.166909 -29.358147 -22.764843 0.62226315 -826.17981 0 1515900 -826.17984 -826.17984 -9.2190412 3.1573268 -23.954486 -6.8599641 -826.17984 0 1516000 -826.17984 -826.17984 -1.7917867 -1.8829974 2.0906437 -5.5830064 -826.17984 0 1516100 -826.17984 -826.17984 -0.82709622 -0.085069937 -1.4520408 -0.94417791 -826.17984 0 1516200 -826.17984 -826.17984 1.004792 0.47236381 1.6928917 0.84912045 -826.17984 0 1516300 -826.17984 -826.17984 0.24479557 0.36669336 0.43997048 -0.072277127 -826.17984 0 1516400 -826.17984 -826.17984 -0.0021541194 -0.095711419 -0.068404689 0.15765375 -826.17984 0 1516500 -826.17984 -826.17984 -0.0013929415 -0.00095694634 -0.0017744679 -0.0014474103 -826.17984 0 1516600 -826.17984 -826.17984 5.7393642e-06 1.0509518e-05 1.6659503e-06 5.042624e-06 -826.17984 0 1516700 -826.17984 -826.17984 -4.9728139e-08 -2.8820365e-08 -9.5342368e-09 -1.1082982e-07 -826.17984 0 1516750 -826.17984 -826.17984 -5.6940658e-08 1.2118861e-07 -1.8762168e-07 -1.043889e-07 -826.17984 0 Loop time of 1.60752 on 1 procs for 1103 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 = -826.137578311 -826.179841697 -826.179841697 Force two-norm initial, final = 7.72743 2.99887e-10 Force max component initial, final = 7.36794 2.20547e-10 Final line search alpha, max atom move = 1 2.20547e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.22 | 1.22 | 1.22 | 0.0 | 75.89 Neigh | 0.18855 | 0.18855 | 0.18855 | 0.0 | 11.73 Comm | 0.061482 | 0.061482 | 0.061482 | 0.0 | 3.82 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.00091457 | 0.00091457 | 0.00091457 | 0.0 | 0.06 Other | | 0.1363 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 Neighbor list builds = 207 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516750 -825.74749 -825.74749 1879.4249 -595.19481 506.70944 5726.7601 -825.74749 0 1516800 -825.78101 -825.78101 -82.56738 497.96865 -73.679351 -671.99144 -825.78101 0 1516900 -825.78222 -825.78222 12.799515 -15.062661 2.5275243 50.933682 -825.78222 0 1517000 -825.7823 -825.7823 1.0336389 -5.1190701 -2.1163573 10.336344 -825.7823 0 1517100 -825.7823 -825.7823 -0.27467209 0.60142786 -1.1104408 -0.31500334 -825.7823 0 1517200 -825.7823 -825.7823 -0.35382788 -0.62819557 -0.56375319 0.13046512 -825.7823 0 1517300 -825.7823 -825.7823 -0.30403449 0.013414463 -0.81983051 -0.10568744 -825.7823 0 1517400 -825.7823 -825.7823 -0.088153394 -0.14627416 0.072158092 -0.19034411 -825.7823 0 1517500 -825.7823 -825.7823 0.026392607 -0.067897812 0.09868049 0.048395142 -825.7823 0 1517600 -825.7823 -825.7823 4.5898263e-05 3.4204757e-05 6.4575768e-05 3.8914264e-05 -825.7823 0 1517700 -825.7823 -825.7823 5.5488101e-07 1.6738481e-06 4.9521608e-07 -5.0442118e-07 -825.7823 0 1517736 -825.7823 -825.7823 2.6200134e-09 1.1445021e-08 -1.4721521e-08 1.113654e-08 -825.7823 0 Loop time of 1.44212 on 1 procs for 986 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 = -825.747485949 -825.782303402 -825.782303402 Force two-norm initial, final = 7.05125 4.58184e-11 Force max component initial, final = 6.73214 1.73119e-11 Final line search alpha, max atom move = 1 1.73119e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0911 | 1.0911 | 1.0911 | 0.0 | 75.66 Neigh | 0.17278 | 0.17278 | 0.17278 | 0.0 | 11.98 Comm | 0.055562 | 0.055562 | 0.055562 | 0.0 | 3.85 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.06 Other | | 0.1217 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59481 ave 59481 max 59481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59481 Ave neighs/atom = 512.767 Neighbor list builds = 189 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 : 1517736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517736 -825.41661 -825.41661 1623.8301 -507.05919 430.55413 4947.9954 -825.41661 0 1517800 -825.44211 -825.44211 -10.98184 -9.9202682 58.148859 -81.174109 -825.44211 0 1517900 -825.44255 -825.44255 35.551359 34.000985 19.82278 52.830312 -825.44255 0 1518000 -825.44257 -825.44257 -0.5988264 -1.0528683 0.81018682 -1.5537977 -825.44257 0 1518100 -825.44257 -825.44257 -0.56639 -3.1310972 0.63351937 0.79840784 -825.44257 0 1518200 -825.44257 -825.44257 -0.045123937 -0.033491826 -0.23048353 0.12860354 -825.44257 0 1518283 -825.44257 -825.44257 0.010137126 -0.053369676 0.01602038 0.067760673 -825.44257 0 Loop time of 0.875621 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.416607997 -825.442568979 -825.442568979 Force two-norm initial, final = 6.08756 0.000130087 Force max component initial, final = 5.81893 7.96865e-05 Final line search alpha, max atom move = 1 7.96865e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60519 | 0.60519 | 0.60519 | 0.0 | 69.12 Neigh | 0.16597 | 0.16597 | 0.16597 | 0.0 | 18.95 Comm | 0.03548 | 0.03548 | 0.03548 | 0.0 | 4.05 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.0684 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 182 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518283 -825.14905 -825.14905 1307.6695 -444.18332 336.4312 4030.7608 -825.14905 0 1518300 -825.16439 -825.16439 -361.73035 -556.45815 -323.83793 -204.89498 -825.16439 0 1518400 -825.16637 -825.16637 -13.703694 -2.7680902 -40.862901 2.5199099 -825.16637 0 1518500 -825.16645 -825.16645 -0.41597594 -0.11338517 -0.38786141 -0.74668124 -825.16645 0 1518600 -825.16645 -825.16645 -4.1911455 -5.3596867 -4.2972538 -2.9164961 -825.16645 0 1518700 -825.16645 -825.16645 0.059384362 0.37802909 -0.059418096 -0.14045791 -825.16645 0 1518800 -825.16645 -825.16645 0.00034752894 0.0063897967 -0.018367207 0.013019997 -825.16645 0 1518865 -825.16645 -825.16645 -2.0807047e-05 0.0017789004 0.0011610971 -0.0030024186 -825.16645 0 Loop time of 0.889678 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 = -825.149054365 -825.166449708 -825.166449708 Force two-norm initial, final = 4.9604 4.3824e-06 Force max component initial, final = 4.74189 3.53209e-06 Final line search alpha, max atom move = 1 3.53209e-06 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64534 | 0.64534 | 0.64534 | 0.0 | 72.54 Neigh | 0.13494 | 0.13494 | 0.13494 | 0.0 | 15.17 Comm | 0.03491 | 0.03491 | 0.03491 | 0.0 | 3.92 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.06 Other | | 0.07384 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 148 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 : 1518865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518865 -824.94549 -824.94549 1004.8249 -350.0034 259.70099 3104.7771 -824.94549 0 1518900 -824.95502 -824.95502 -312.93966 -582.64312 -437.86814 81.692301 -824.95502 0 1519000 -824.95575 -824.95575 -6.1272427 -10.369167 5.4737998 -13.486361 -824.95575 0 1519100 -824.95578 -824.95578 -5.7645715 -8.6287121 -22.936839 14.271837 -824.95578 0 1519200 -824.95578 -824.95578 -2.1700498 -1.9329494 -4.7865555 0.20935561 -824.95578 0 1519300 -824.95578 -824.95578 -0.54991756 -0.80770687 -0.38524465 -0.45680117 -824.95578 0 1519400 -824.95578 -824.95578 0.0035220208 -0.0090960509 -0.011646355 0.031308468 -824.95578 0 1519500 -824.95578 -824.95578 -0.083945204 -0.081022104 -0.066399688 -0.10441382 -824.95578 0 1519545 -824.95578 -824.95578 0.00010577661 0.0015619564 -0.00012107397 -0.0011235526 -824.95578 0 Loop time of 1.04129 on 1 procs for 680 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 = -824.945489234 -824.955778743 -824.955778743 Force two-norm initial, final = 3.81903 4.14067e-06 Force max component initial, final = 3.65361 1.83853e-06 Final line search alpha, max atom move = 1 1.83853e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76083 | 0.76083 | 0.76083 | 0.0 | 73.07 Neigh | 0.15471 | 0.15471 | 0.15471 | 0.0 | 14.86 Comm | 0.040562 | 0.040562 | 0.040562 | 0.0 | 3.90 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.05 Other | | 0.08447 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 170 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 : 1519545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519545 -824.80538 -824.80538 681.16032 -269.84561 181.50922 2131.8174 -824.80538 0 1519600 -824.8101 -824.8101 69.502373 -4.3278002 57.876948 154.95797 -824.8101 0 1519700 -824.8103 -824.8103 -17.845602 7.743605 -41.443164 -19.837247 -824.8103 0 1519800 -824.81031 -824.81031 -2.358272 1.983354 -6.3977937 -2.6603764 -824.81031 0 1519900 -824.81031 -824.81031 -0.75368543 -0.4971705 -1.0547426 -0.70914325 -824.81031 0 1520000 -824.81031 -824.81031 0.29310803 0.13209651 0.63150594 0.11572164 -824.81031 0 1520100 -824.81031 -824.81031 -2.7853722e-05 0.0018015743 -0.0044655747 0.0025804393 -824.81031 0 1520200 -824.81031 -824.81031 -4.3502455e-05 -8.6731558e-05 -0.00037792252 0.00033414671 -824.81031 0 1520300 -824.81031 -824.81031 1.5503431e-08 2.019464e-06 9.514691e-07 -2.9244228e-06 -824.81031 0 1520400 -824.81031 -824.81031 9.9817643e-09 2.9553774e-08 2.2354285e-10 1.6797577e-10 -824.81031 0 1520444 -824.81031 -824.81031 5.2414697e-10 1.545206e-08 -1.8384026e-08 4.5044069e-09 -824.81031 0 Loop time of 1.29172 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.805382038 -824.810310322 -824.810310322 Force two-norm initial, final = 2.62621 3.26954e-11 Force max component initial, final = 2.50923 2.16418e-11 Final line search alpha, max atom move = 1 2.16418e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99261 | 0.99261 | 0.99261 | 0.0 | 76.84 Neigh | 0.13845 | 0.13845 | 0.13845 | 0.0 | 10.72 Comm | 0.049039 | 0.049039 | 0.049039 | 0.0 | 3.80 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.06 Other | | 0.1107 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520444 -824.72811 -824.72811 386.51731 -112.38425 96.631335 1175.3048 -824.72811 0 1520500 -824.72958 -824.72958 13.753823 -5.4279058 53.629378 -6.9400041 -824.72958 0 1520600 -824.72964 -824.72964 -5.4118071 -3.9365692 -5.1277847 -7.1710674 -824.72964 0 1520700 -824.72964 -824.72964 -1.5417994 -0.53466833 -2.9454002 -1.1453297 -824.72964 0 1520800 -824.72964 -824.72964 -0.010213908 0.22982511 -0.30126164 0.040794806 -824.72964 0 1520900 -824.72964 -824.72964 0.0030864746 -0.002443432 0.0069897053 0.0047131504 -824.72964 0 1521000 -824.72964 -824.72964 3.4615264e-05 0.00028955593 -0.00026150687 7.5796731e-05 -824.72964 0 1521013 -824.72964 -824.72964 -2.2554344e-05 -8.1629821e-05 4.0430563e-05 -2.6463775e-05 -824.72964 0 Loop time of 0.832878 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 = -824.728108566 -824.729639164 -824.729639164 Force two-norm initial, final = 1.44319 1.18934e-07 Force max component initial, final = 1.3836 9.61058e-08 Final line search alpha, max atom move = 1 9.61058e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63161 | 0.63161 | 0.63161 | 0.0 | 75.83 Neigh | 0.097286 | 0.097286 | 0.097286 | 0.0 | 11.68 Comm | 0.032156 | 0.032156 | 0.032156 | 0.0 | 3.86 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.06 Other | | 0.0712 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521013 -824.71289 -824.71289 88.866126 -15.131155 32.835087 248.89444 -824.71289 0 1521100 -824.71296 -824.71296 -0.024375992 -0.53260259 -1.6029307 2.0624053 -824.71296 0 1521200 -824.71296 -824.71296 -0.13239859 -0.25011349 -0.065350968 -0.081731314 -824.71296 0 1521300 -824.71296 -824.71296 -0.12803878 -0.34165065 -0.05784201 0.015376325 -824.71296 0 1521400 -824.71296 -824.71296 0.0048716398 0.027211491 0.039568736 -0.052165307 -824.71296 0 1521500 -824.71296 -824.71296 3.7739181e-05 0.00092599716 -0.00057597939 -0.00023680023 -824.71296 0 1521600 -824.71296 -824.71296 8.2150777e-07 7.758012e-06 -9.0008294e-06 3.7073407e-06 -824.71296 0 1521684 -824.71296 -824.71296 4.1602768e-08 -7.8538591e-09 -4.3468944e-08 1.7613111e-07 -824.71296 0 Loop time of 0.917857 on 1 procs for 671 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 = -824.712887641 -824.71295624 -824.71295624 Force two-norm initial, final = 0.306056 2.27258e-10 Force max component initial, final = 0.293031 2.07365e-10 Final line search alpha, max atom move = 1 2.07365e-10 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74609 | 0.74609 | 0.74609 | 0.0 | 81.29 Neigh | 0.053427 | 0.053427 | 0.053427 | 0.0 | 5.82 Comm | 0.033663 | 0.033663 | 0.033663 | 0.0 | 3.67 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.06 Other | | 0.08399 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 1521684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521684 -824.76003 -824.76003 -218.74454 82.566463 -59.145391 -679.6547 -824.76003 0 1521700 -824.76046 -824.76046 1.1101974 26.343279 13.461388 -36.474075 -824.76046 0 1521800 -824.76054 -824.76054 -0.10218769 1.4979842 0.027124484 -1.8316718 -824.76054 0 1521900 -824.76054 -824.76054 -0.38075096 0.63395466 -2.5644846 0.78827709 -824.76054 0 1522000 -824.76054 -824.76054 0.306338 -0.27470621 -0.29823523 1.4919554 -824.76054 0 1522100 -824.76054 -824.76054 0.063826729 0.042018972 -0.19864884 0.34811005 -824.76054 0 1522200 -824.76054 -824.76054 0.01126775 -0.0062121904 0.015943237 0.024072205 -824.76054 0 1522300 -824.76054 -824.76054 -7.0996241e-06 0.00071292321 -0.0024493003 0.0017150782 -824.76054 0 1522400 -824.76054 -824.76054 -2.0855415e-05 -1.9977299e-05 -2.1311758e-05 -2.127719e-05 -824.76054 0 1522460 -824.76054 -824.76054 9.0431798e-09 -1.3268558e-07 1.6863355e-07 -8.8184305e-09 -824.76054 0 Loop time of 1.08294 on 1 procs for 776 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 = -824.76002994 -824.760541429 -824.760541429 Force two-norm initial, final = 0.835699 3.36788e-10 Force max component initial, final = 0.800194 1.98532e-10 Final line search alpha, max atom move = 1 1.98532e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8624 | 0.8624 | 0.8624 | 0.0 | 79.64 Neigh | 0.084185 | 0.084185 | 0.084185 | 0.0 | 7.77 Comm | 0.039903 | 0.039903 | 0.039903 | 0.0 | 3.68 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.06 Other | | 0.0956 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522460 -824.86949 -824.86949 -489.85051 192.73028 -124.00463 -1538.2772 -824.86949 0 1522500 -824.87204 -824.87204 -19.274232 -20.185972 -16.328159 -21.308565 -824.87204 0 1522600 -824.87226 -824.87226 -20.728013 -18.462578 -16.549503 -27.171958 -824.87226 0 1522700 -824.87226 -824.87226 -2.3499776 -6.8560264 -0.044636941 -0.14926955 -824.87226 0 1522800 -824.87227 -824.87227 4.9684254 2.2235151 9.6828885 2.9988724 -824.87227 0 1522900 -824.87227 -824.87227 0.0090565929 0.14511508 -0.078541469 -0.03940383 -824.87227 0 1523000 -824.87227 -824.87227 0.002445821 0.0014765615 0.0022542974 0.0036066039 -824.87227 0 1523100 -824.87227 -824.87227 0.00077910307 -0.003673789 0.00034169641 0.0056694018 -824.87227 0 1523198 -824.87227 -824.87227 5.2595815e-07 1.1385114e-05 2.2046183e-05 -3.1853423e-05 -824.87227 0 Loop time of 1.0658 on 1 procs for 738 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 = -824.869490345 -824.872265417 -824.872265417 Force two-norm initial, final = 1.89459 1.69072e-07 Force max component initial, final = 1.811 3.75009e-08 Final line search alpha, max atom move = 1 3.75009e-08 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81843 | 0.81843 | 0.81843 | 0.0 | 76.79 Neigh | 0.11535 | 0.11535 | 0.11535 | 0.0 | 10.82 Comm | 0.040319 | 0.040319 | 0.040319 | 0.0 | 3.78 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.06 Other | | 0.09091 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59453 ave 59453 max 59453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59453 Ave neighs/atom = 512.526 Neighbor list builds = 126 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 : 1523198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523198 -825.04197 -825.04197 -787.69989 262.72956 -213.44833 -2412.3809 -825.04197 0 1523200 -825.04239 -825.04239 -346.9422 -533.92339 -476.92693 -29.976284 -825.04239 0 1523300 -825.04881 -825.04881 30.487944 12.392046 47.761305 31.310479 -825.04881 0 1523400 -825.04885 -825.04885 0.50072035 -1.4700263 -0.13094676 3.1031341 -825.04885 0 1523500 -825.04885 -825.04885 -1.7805417 -1.7823375 0.80627319 -4.3655608 -825.04885 0 1523600 -825.04885 -825.04885 -0.3055779 0.91159595 -1.9787223 0.15039268 -825.04885 0 1523700 -825.04885 -825.04885 -0.61690292 0.14416368 -1.3066088 -0.68826361 -825.04885 0 1523800 -825.04885 -825.04885 -0.64592893 -1.1082733 -0.54966958 -0.27984396 -825.04885 0 1523900 -825.04885 -825.04885 0.05073681 0.093261534 0.05096333 0.0079855645 -825.04885 0 1524000 -825.04885 -825.04885 0.013592528 0.00079902665 0.024706355 0.015272201 -825.04885 0 1524100 -825.04885 -825.04885 0.0063165116 -0.0092286652 0.0078132511 0.020364949 -825.04885 0 1524200 -825.04885 -825.04885 0.00017030043 6.8432806e-05 0.00048652549 -4.4057011e-05 -825.04885 0 1524300 -825.04885 -825.04885 1.4835383e-06 1.3753301e-05 0.00012899765 -0.00013830034 -825.04885 0 1524400 -825.04885 -825.04885 -1.0409174e-07 -1.29822e-07 -7.0280026e-08 -1.1217319e-07 -825.04885 0 1524411 -825.04885 -825.04885 1.1923208e-08 1.4919445e-08 7.4509126e-09 1.3399268e-08 -825.04885 0 Loop time of 1.67634 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.041974178 -825.048849025 -825.048849025 Force two-norm initial, final = 2.9663 4.03391e-11 Force max component initial, final = 2.83973 1.75587e-11 Final line search alpha, max atom move = 1 1.75587e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3453 | 1.3453 | 1.3453 | 0.0 | 80.25 Neigh | 0.1191 | 0.1191 | 0.1191 | 0.0 | 7.11 Comm | 0.061469 | 0.061469 | 0.061469 | 0.0 | 3.67 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.06 Other | | 0.1492 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 130 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 : 1524411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524411 -825.27802 -825.27802 -1053.4624 337.41303 -269.12021 -3228.68 -825.27802 0 1524500 -825.29038 -825.29038 -12.667866 -24.500087 7.1802756 -20.683787 -825.29038 0 1524600 -825.29065 -825.29065 2.6619057 14.203179 -0.62268873 -5.5947735 -825.29065 0 1524700 -825.29065 -825.29065 -0.87606747 -2.0150184 1.688279 -2.301463 -825.29065 0 1524800 -825.29065 -825.29065 -0.71607597 0.37418534 -1.0602598 -1.4621534 -825.29065 0 1524900 -825.29065 -825.29065 -0.10405247 0.18652471 0.59661165 -1.0952938 -825.29065 0 1525000 -825.29065 -825.29065 0.37129636 0.69143306 0.24458522 0.17787079 -825.29065 0 1525100 -825.29065 -825.29065 -0.12974581 -0.020866825 -0.17086804 -0.19750256 -825.29065 0 1525200 -825.29065 -825.29065 0.0087724586 0.014796189 -0.012658725 0.024179912 -825.29065 0 1525300 -825.29065 -825.29065 0.001037602 0.00074587961 0.002338713 2.821348e-05 -825.29065 0 1525370 -825.29065 -825.29065 5.3185168e-05 8.0685377e-06 8.3899086e-05 6.7587882e-05 -825.29065 0 Loop time of 1.36876 on 1 procs for 959 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 = -825.278020118 -825.290648478 -825.290648478 Force two-norm initial, final = 3.96767 1.29684e-07 Force max component initial, final = 3.79991 9.87194e-08 Final line search alpha, max atom move = 1 9.87194e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0675 | 1.0675 | 1.0675 | 0.0 | 77.99 Neigh | 0.12976 | 0.12976 | 0.12976 | 0.0 | 9.48 Comm | 0.051991 | 0.051991 | 0.051991 | 0.0 | 3.80 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.06 Other | | 0.1185 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 141 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 : 1525370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525370 -825.57801 -825.57801 -1295.0658 411.91025 -332.68391 -3964.4238 -825.57801 0 1525400 -825.59599 -825.59599 -69.454134 10.045838 -136.44127 -81.966972 -825.59599 0 1525500 -825.59747 -825.59747 -138.87221 -89.452693 -128.21699 -198.94696 -825.59747 0 1525600 -825.5976 -825.5976 -2.2850324 7.6613504 -6.9363049 -7.5801425 -825.5976 0 1525700 -825.5976 -825.5976 -0.76069636 -3.6331133 1.863712 -0.51268776 -825.5976 0 1525800 -825.5976 -825.5976 -0.49925714 -0.62692131 -0.00080992582 -0.87004019 -825.5976 0 1525900 -825.5976 -825.5976 -0.034287939 -0.19177462 0.10299825 -0.014087453 -825.5976 0 1526000 -825.5976 -825.5976 -0.010106673 -0.0074362308 -0.017267753 -0.0056160359 -825.5976 0 1526100 -825.5976 -825.5976 0.00023324187 0.00058812917 0.0016196219 -0.0015080254 -825.5976 0 1526200 -825.5976 -825.5976 -7.1046426e-05 -1.2818357e-05 -0.00013309976 -6.7221165e-05 -825.5976 0 1526289 -825.5976 -825.5976 2.2382326e-07 9.1912615e-08 5.739185e-07 5.6386536e-09 -825.5976 0 Loop time of 1.32704 on 1 procs for 919 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 = -825.578012391 -825.597598794 -825.597598794 Force two-norm initial, final = 4.87472 7.05296e-10 Force max component initial, final = 4.6646 6.75089e-10 Final line search alpha, max atom move = 1 6.75089e-10 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0219 | 1.0219 | 1.0219 | 0.0 | 77.00 Neigh | 0.14073 | 0.14073 | 0.14073 | 0.0 | 10.60 Comm | 0.050077 | 0.050077 | 0.050077 | 0.0 | 3.77 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.06 Other | | 0.1134 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 154 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526289 -825.93868 -825.93868 -1511.2874 474.42937 -388.75293 -4619.5387 -825.93868 0 1526300 -825.96056 -825.96056 -127.32981 -45.996022 -88.458388 -247.53501 -825.96056 0 1526400 -825.96597 -825.96597 1.5829352 3.4947094 9.9110256 -8.6569292 -825.96597 0 1526500 -825.96601 -825.96601 -0.76633668 -2.1078149 -5.8875827 5.6963875 -825.96601 0 1526600 -825.96601 -825.96601 -0.85751644 -0.74391045 0.65989563 -2.4885345 -825.96601 0 1526700 -825.96602 -825.96602 -0.006609012 -0.06932362 -0.062816345 0.11231293 -825.96602 0 1526800 -825.96602 -825.96602 -0.031361513 -0.022555718 -0.0064995215 -0.065029299 -825.96602 0 1526900 -825.96602 -825.96602 -0.037374282 -0.045857307 -0.028902936 -0.037362605 -825.96602 0 1527000 -825.96602 -825.96602 0.00056009705 0.00037855752 0.00079208309 0.00050965054 -825.96602 0 1527100 -825.96602 -825.96602 -9.7905275e-06 6.7498628e-06 -4.1105376e-05 4.9839304e-06 -825.96602 0 1527144 -825.96602 -825.96602 -3.4116838e-07 3.2670732e-06 -2.1491734e-06 -2.141405e-06 -825.96602 0 Loop time of 1.26331 on 1 procs for 855 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 = -825.938680376 -825.966015208 -825.966015208 Force two-norm initial, final = 5.68247 5.85976e-09 Force max component initial, final = 5.43369 3.84119e-09 Final line search alpha, max atom move = 1 3.84119e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95054 | 0.95054 | 0.95054 | 0.0 | 75.24 Neigh | 0.15774 | 0.15774 | 0.15774 | 0.0 | 12.49 Comm | 0.048513 | 0.048513 | 0.048513 | 0.0 | 3.84 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.06 Other | | 0.1056 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527144 -826.35244 -826.35244 -1683.9106 507.85843 -431.45766 -5128.1325 -826.35244 0 1527200 -826.38615 -826.38615 4.8870335 105.74711 0.17261846 -91.258626 -826.38615 0 1527300 -826.38708 -826.38708 34.754337 7.5033138 56.748708 40.010987 -826.38708 0 1527400 -826.38709 -826.38709 -0.39253317 1.9541143 -1.9388096 -1.1929042 -826.38709 0 1527500 -826.38709 -826.38709 0.96699037 3.8773988 0.50483961 -1.4812673 -826.38709 0 1527600 -826.38709 -826.38709 -0.72209924 -0.015576406 -2.2006813 0.049959958 -826.38709 0 1527700 -826.38709 -826.38709 0.0076256354 -0.00054482347 0.0067295002 0.016692229 -826.38709 0 1527800 -826.38709 -826.38709 3.4603121e-05 9.4169017e-05 -4.9540612e-05 5.9180958e-05 -826.38709 0 1527900 -826.38709 -826.38709 2.0109079e-07 1.3999825e-06 1.1708294e-06 -1.9675396e-06 -826.38709 0 1528000 -826.38709 -826.38709 1.0386986e-09 1.2487975e-08 -9.2598032e-09 -1.1207628e-10 -826.38709 0 1528052 -826.38709 -826.38709 6.2959217e-09 3.3736982e-09 7.1748497e-09 8.3392173e-09 -826.38709 0 Loop time of 1.32627 on 1 procs for 908 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 = -826.35243827 -826.387093972 -826.387093972 Force two-norm initial, final = 6.30912 1.55458e-11 Force max component initial, final = 6.0297 9.80566e-12 Final line search alpha, max atom move = 1 9.80566e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.011 | 1.011 | 1.011 | 0.0 | 76.23 Neigh | 0.14914 | 0.14914 | 0.14914 | 0.0 | 11.25 Comm | 0.050658 | 0.050658 | 0.050658 | 0.0 | 3.82 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.06 Other | | 0.1145 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 162 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 : 1528052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528052 -826.80335 -826.80335 -1787.6896 513.22406 -458.1423 -5418.1505 -826.80335 0 1528100 -826.84104 -826.84104 235.10085 410.3635 -110.71501 405.65406 -826.84104 0 1528200 -826.84253 -826.84253 -14.663069 -120.61684 79.525888 -2.8982511 -826.84253 0 1528300 -826.84263 -826.84263 -24.385806 -38.328635 -17.16202 -17.666763 -826.84263 0 1528400 -826.84264 -826.84264 -1.3437331 -4.2278298 -3.4198437 3.6164741 -826.84264 0 1528500 -826.84264 -826.84264 -0.15835886 -0.43755219 -0.43237049 0.39484609 -826.84264 0 1528600 -826.84264 -826.84264 0.054932682 -0.13292881 0.054971405 0.24275546 -826.84264 0 1528700 -826.84264 -826.84264 0.025641867 0.024274758 0.028549514 0.02410133 -826.84264 0 1528800 -826.84264 -826.84264 -0.007697689 -0.0079582976 -0.018978041 0.0038432714 -826.84264 0 1528900 -826.84264 -826.84264 2.6951458e-05 0.0023259539 -0.0045672572 0.0023221578 -826.84264 0 1528974 -826.84264 -826.84264 -1.6212681e-05 0.00021320734 0.00014081603 -0.00040266141 -826.84264 0 Loop time of 1.4093 on 1 procs for 922 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 = -826.803349577 -826.842636783 -826.842636783 Force two-norm initial, final = 6.66578 5.61336e-07 Force max component initial, final = 6.36807 4.73282e-07 Final line search alpha, max atom move = 1 4.73282e-07 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0336 | 1.0336 | 1.0336 | 0.0 | 73.34 Neigh | 0.20435 | 0.20435 | 0.20435 | 0.0 | 14.50 Comm | 0.054569 | 0.054569 | 0.054569 | 0.0 | 3.87 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.05 Other | | 0.1158 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 214 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528974 -827.25977 -827.25977 -1809.1658 455.23883 -532.65671 -5350.0796 -827.25977 0 1529000 -827.29483 -827.29483 -707.57628 502.4334 -384.81518 -2240.3471 -827.29483 0 1529100 -827.29818 -827.29818 -47.104374 117.59602 -145.55771 -113.35144 -827.29818 0 1529200 -827.29839 -827.29839 -1.6965123 -2.2668001 -2.757714 -0.065022811 -827.29839 0 1529300 -827.29839 -827.29839 2.7153438 5.5228074 4.521276 -1.898052 -827.29839 0 1529400 -827.2984 -827.2984 0.15365613 0.30427962 0.037458019 0.11923075 -827.2984 0 1529500 -827.2984 -827.2984 0.0096244168 0.02470822 -0.087042423 0.091207453 -827.2984 0 1529600 -827.2984 -827.2984 0.043576847 0.014152679 0.054217369 0.062360494 -827.2984 0 1529641 -827.2984 -827.2984 -0.016280103 0.10094377 -0.058373434 -0.09141065 -827.2984 0 Loop time of 1.07135 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 = -827.259772548 -827.298395073 -827.298395073 Force two-norm initial, final = 6.58598 0.000214081 Force max component initial, final = 6.28541 0.000118526 Final line search alpha, max atom move = 1 0.000118526 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74747 | 0.74747 | 0.74747 | 0.0 | 69.77 Neigh | 0.19723 | 0.19723 | 0.19723 | 0.0 | 18.41 Comm | 0.042673 | 0.042673 | 0.042673 | 0.0 | 3.98 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.05 Other | | 0.08325 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 214 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529641 -827.66954 -827.66954 -1582.4916 388.77066 -465.48529 -4670.7601 -827.66954 0 1529700 -827.69771 -827.69771 47.359273 40.338273 53.610084 48.129463 -827.69771 0 1529800 -827.6992 -827.6992 -14.31887 -3.5692706 -18.275365 -21.111975 -827.6992 0 1529900 -827.69921 -827.69921 -14.547605 -20.853727 -13.705072 -9.0840144 -827.69921 0 1530000 -827.69921 -827.69921 -0.20749528 0.14476189 -0.44412207 -0.32312567 -827.69921 0 1530100 -827.69921 -827.69921 0.43087835 0.36370179 -0.27058038 1.1995136 -827.69921 0 1530200 -827.69921 -827.69921 -0.13369555 -0.37504404 0.080592662 -0.10663527 -827.69921 0 1530300 -827.69921 -827.69921 0.30993064 0.25684395 0.54207228 0.13087569 -827.69921 0 1530400 -827.69921 -827.69921 -0.12620018 -0.42882651 0.061964003 -0.011738023 -827.69921 0 1530500 -827.69921 -827.69921 -0.0031208727 -0.01653863 -0.012441578 0.01961759 -827.69921 0 1530565 -827.69921 -827.69921 0.046930842 0.076319972 0.0076573808 0.056815174 -827.69921 0 Loop time of 1.34811 on 1 procs for 924 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 = -827.669541078 -827.699213709 -827.699213709 Force two-norm initial, final = 5.75197 0.000121569 Force max component initial, final = 5.48508 8.95818e-05 Final line search alpha, max atom move = 1 8.95818e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0379 | 1.0379 | 1.0379 | 0.0 | 76.99 Neigh | 0.1445 | 0.1445 | 0.1445 | 0.0 | 10.72 Comm | 0.050537 | 0.050537 | 0.050537 | 0.0 | 3.75 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.06 Other | | 0.1142 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 156 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 : 1530565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530565 -827.96073 -827.96073 -1087.939 289.86176 -336.28644 -3217.3925 -827.96073 0 1530600 -827.97377 -827.97377 71.859114 208.10025 -2.432092 9.9091818 -827.97377 0 1530700 -827.97473 -827.97473 9.5877503 8.12244 6.7056096 13.935201 -827.97473 0 1530800 -827.97474 -827.97474 -2.4593987 0.33935561 -0.70365974 -7.013892 -827.97474 0 1530900 -827.97474 -827.97474 0.07035107 0.083720538 -0.48774243 0.6150751 -827.97474 0 1531000 -827.97474 -827.97474 -0.56609435 -0.16256407 -0.87200272 -0.66371627 -827.97474 0 1531100 -827.97474 -827.97474 -0.48291921 -0.55783896 -0.096178269 -0.79474041 -827.97474 0 1531200 -827.97474 -827.97474 -0.11661261 -0.059068699 -0.14437244 -0.14639669 -827.97474 0 1531300 -827.97474 -827.97474 -0.05568099 -0.014255816 -0.060573243 -0.09221391 -827.97474 0 1531400 -827.97474 -827.97474 -0.0040170858 -0.0033281779 -0.018904908 0.010181829 -827.97474 0 1531500 -827.97474 -827.97474 -2.9033073e-05 -5.2506518e-05 -5.1931595e-05 1.7338894e-05 -827.97474 0 1531600 -827.97474 -827.97474 -2.0913784e-07 -2.8547224e-07 -1.6101631e-07 -1.8092497e-07 -827.97474 0 1531700 -827.97474 -827.97474 2.2213844e-08 3.5970964e-08 -3.9002246e-08 6.9672816e-08 -827.97474 0 1531729 -827.97474 -827.97474 6.9109852e-10 1.390936e-09 -5.5545115e-09 6.2368711e-09 -827.97474 0 Loop time of 1.66394 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.960729989 -827.97473902 -827.97473902 Force two-norm initial, final = 3.96935 1.52118e-11 Force max component initial, final = 3.77701 7.32211e-12 Final line search alpha, max atom move = 1 7.32211e-12 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 78.54 Neigh | 0.15097 | 0.15097 | 0.15097 | 0.0 | 9.07 Comm | 0.061533 | 0.061533 | 0.061533 | 0.0 | 3.70 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.06 Other | | 0.1433 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 164 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531729 -828.05801 -828.05801 -348.28383 125.04748 -144.10236 -1025.7966 -828.05801 0 1531800 -828.05936 -828.05936 8.6330123 21.145532 -0.37094776 5.1244529 -828.05936 0 1531900 -828.05938 -828.05938 -6.4124062 -1.5145891 -1.6643432 -16.058286 -828.05938 0 1532000 -828.05939 -828.05939 3.0579972 -1.0205172 5.027127 5.1673819 -828.05939 0 1532100 -828.05939 -828.05939 -0.88070983 0.9304072 -0.68834776 -2.8841889 -828.05939 0 1532186 -828.05939 -828.05939 -0.14355279 -0.16928468 0.078799697 -0.3401734 -828.05939 0 Loop time of 0.701065 on 1 procs for 457 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 = -828.058007745 -828.059385442 -828.059385442 Force two-norm initial, final = 1.27464 0.000560534 Force max component initial, final = 1.20395 0.000399259 Final line search alpha, max atom move = 1 0.000399259 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51664 | 0.51664 | 0.51664 | 0.0 | 73.69 Neigh | 0.099291 | 0.099291 | 0.099291 | 0.0 | 14.16 Comm | 0.026784 | 0.026784 | 0.026784 | 0.0 | 3.82 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.05 Other | | 0.0579 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 1532186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532186 -827.92584 -827.92584 567.01861 -30.195045 107.2785 1623.9724 -827.92584 0 1532200 -827.92844 -827.92844 10.285781 192.11759 -301.21158 139.95133 -827.92844 0 1532300 -827.92907 -827.92907 -4.9666605 -15.61295 3.8004998 -3.0875318 -827.92907 0 1532400 -827.92908 -827.92908 -2.1545423 1.1396504 -1.116241 -6.4870363 -827.92908 0 1532500 -827.92908 -827.92908 0.79692197 -0.021381687 1.852003 0.56014462 -827.92908 0 1532600 -827.92908 -827.92908 -0.4667708 -0.72939211 -0.29233545 -0.37858483 -827.92908 0 1532700 -827.92908 -827.92908 -0.048250784 -0.042236391 -0.018711789 -0.083804172 -827.92908 0 1532800 -827.92908 -827.92908 -0.038909002 -0.14812472 -0.056937091 0.088334802 -827.92908 0 1532900 -827.92908 -827.92908 -0.0001037885 -0.0011029711 0.00034665289 0.00044495274 -827.92908 0 1533000 -827.92908 -827.92908 -0.00017664115 -8.183632e-05 -0.00094144818 0.00049336106 -827.92908 0 1533100 -827.92908 -827.92908 8.9992322e-08 1.5115914e-06 3.3706303e-07 -1.5786775e-06 -827.92908 0 1533200 -827.92908 -827.92908 -2.7860219e-08 -3.4229635e-09 -5.0517184e-08 -2.9640509e-08 -827.92908 0 1533220 -827.92908 -827.92908 1.8740499e-08 2.9673829e-08 -1.1445115e-08 3.7992782e-08 -827.92908 0 Loop time of 1.45895 on 1 procs for 1034 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 = -827.925835506 -827.929078042 -827.929078042 Force two-norm initial, final = 1.9899 6.67549e-11 Force max component initial, final = 1.90587 4.45867e-11 Final line search alpha, max atom move = 1 4.45867e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1608 | 1.1608 | 1.1608 | 0.0 | 79.56 Neigh | 0.11593 | 0.11593 | 0.11593 | 0.0 | 7.95 Comm | 0.053602 | 0.053602 | 0.053602 | 0.0 | 3.67 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.06 Other | | 0.1276 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533220 -827.5971 -827.5971 1356.9087 -284.108 325.07362 4029.7604 -827.5971 0 1533300 -827.61593 -827.61593 144.60336 122.85686 272.70084 38.252386 -827.61593 0 1533400 -827.61632 -827.61632 -17.271233 -9.5023867 -55.123171 12.811859 -827.61632 0 1533500 -827.61632 -827.61632 -1.0098259 -1.7842937 -0.71641143 -0.52877257 -827.61632 0 1533600 -827.61632 -827.61632 0.11048618 0.092423538 0.5026583 -0.26362328 -827.61632 0 1533700 -827.61632 -827.61632 0.17424944 0.43815785 -0.015792836 0.10038331 -827.61632 0 1533800 -827.61632 -827.61632 -0.18565026 -0.46786101 0.13645525 -0.22554502 -827.61632 0 1533900 -827.61632 -827.61632 -0.11728935 -0.14010874 -0.09336465 -0.11839465 -827.61632 0 1534000 -827.61632 -827.61632 0.025027479 0.075681672 0.016234419 -0.016833655 -827.61632 0 1534100 -827.61632 -827.61632 0.00067171551 -0.011317418 0.0020826917 0.011249873 -827.61632 0 1534200 -827.61632 -827.61632 0.0024179116 0.0012421954 0.00085391876 0.0051576206 -827.61632 0 1534300 -827.61632 -827.61632 0.00033279454 0.00035088828 0.00030465043 0.00034284492 -827.61632 0 1534400 -827.61632 -827.61632 -2.4633355e-07 -8.7575816e-09 -3.5749851e-08 -6.9449321e-07 -827.61632 0 1534500 -827.61632 -827.61632 -1.1730433e-08 -1.5481972e-08 -2.4208139e-09 -1.7288514e-08 -827.61632 0 1534506 -827.61632 -827.61632 8.6825546e-09 1.1252095e-09 4.6554285e-09 2.0267026e-08 -827.61632 0 Loop time of 1.81744 on 1 procs for 1286 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 = -827.597103454 -827.616324901 -827.616324901 Force two-norm initial, final = 4.9564 2.66752e-11 Force max component initial, final = 4.72979 2.37862e-11 Final line search alpha, max atom move = 1 2.37862e-11 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.444 | 1.444 | 1.444 | 0.0 | 79.45 Neigh | 0.14699 | 0.14699 | 0.14699 | 0.0 | 8.09 Comm | 0.066689 | 0.066689 | 0.066689 | 0.0 | 3.67 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.06 Other | | 0.1584 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 159 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534506 -827.15298 -827.15298 1947.9733 -421.87834 467.44597 5798.3522 -827.15298 0 1534600 -827.19011 -827.19011 -96.816446 -83.302726 -95.152335 -111.99428 -827.19011 0 1534700 -827.19018 -827.19018 -0.46300744 -0.96144268 1.687243 -2.1148227 -827.19018 0 1534800 -827.19018 -827.19018 -0.9586925 3.5392395 -6.1100919 -0.30522513 -827.19018 0 1534900 -827.19018 -827.19018 -0.10342686 -0.090320715 -0.18999498 -0.029964871 -827.19018 0 1535000 -827.19018 -827.19018 0.050702778 0.11296916 0.070830628 -0.031691452 -827.19018 0 1535100 -827.19018 -827.19018 7.8170135e-05 -0.00014569412 0.00013752732 0.00024267721 -827.19018 0 1535200 -827.19018 -827.19018 4.3201492e-05 3.9400866e-05 1.397112e-05 7.6232489e-05 -827.19018 0 1535300 -827.19018 -827.19018 7.4018439e-09 -8.4267969e-09 3.6882184e-09 2.694411e-08 -827.19018 0 Loop time of 1.15954 on 1 procs for 794 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 = -827.152977727 -827.190184481 -827.190184481 Force two-norm initial, final = 7.12277 8.99782e-11 Force max component initial, final = 6.80737 3.16305e-11 Final line search alpha, max atom move = 1 3.16305e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89096 | 0.89096 | 0.89096 | 0.0 | 76.84 Neigh | 0.1245 | 0.1245 | 0.1245 | 0.0 | 10.74 Comm | 0.043925 | 0.043925 | 0.043925 | 0.0 | 3.79 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.06 Other | | 0.09928 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 135 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 : 1535300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535300 -826.67328 -826.67328 2211.4657 -493.9972 557.31348 6571.0807 -826.67328 0 1535400 -826.71942 -826.71942 -0.63052005 -140.57741 -112.02552 250.71136 -826.71942 0 1535500 -826.71974 -826.71974 -11.167195 -26.93072 -5.899936 -0.67092837 -826.71974 0 1535600 -826.71984 -826.71984 -1.168517 -1.1662284 1.147823 -3.4871455 -826.71984 0 1535700 -826.71984 -826.71984 -0.13562596 -0.42908003 -0.076977957 0.099180121 -826.71984 0 1535800 -826.71984 -826.71984 -0.003988829 -0.0054950921 0.0010039679 -0.0074753627 -826.71984 0 1535884 -826.71984 -826.71984 -0.00044434654 0.00010174131 -0.00051927053 -0.00091551039 -826.71984 0 Loop time of 0.957625 on 1 procs for 584 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 = -826.673283214 -826.719836823 -826.719836823 Force two-norm initial, final = 8.07459 2.89705e-06 Force max component initial, final = 7.71743 1.07516e-06 Final line search alpha, max atom move = 1 1.07516e-06 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65491 | 0.65491 | 0.65491 | 0.0 | 68.39 Neigh | 0.18816 | 0.18816 | 0.18816 | 0.0 | 19.65 Comm | 0.039023 | 0.039023 | 0.039023 | 0.0 | 4.07 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.05 Other | | 0.07494 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59638 ave 59638 max 59638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59638 Ave neighs/atom = 514.121 Neighbor list builds = 203 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535884 -826.21009 -826.21009 2182.2045 -587.73595 548.9192 6585.4302 -826.21009 0 1535900 -826.25045 -826.25045 540.7182 2409.333 -1250.6008 463.42247 -826.25045 0 1536000 -826.25584 -826.25584 46.393481 35.948847 63.752433 39.479163 -826.25584 0 1536100 -826.25621 -826.25621 49.247553 13.254646 84.589359 49.898655 -826.25621 0 1536200 -826.25622 -826.25622 -0.42135587 -0.92499172 -3.5877558 3.2486799 -826.25622 0 1536300 -826.25622 -826.25622 0.40018944 0.56599267 0.44248765 0.19208798 -826.25622 0 1536400 -826.25622 -826.25622 -0.51225824 -0.69605281 -0.92115585 0.080433926 -826.25622 0 1536500 -826.25622 -826.25622 -0.028164947 -0.019940971 -0.020951359 -0.04360251 -826.25622 0 1536600 -826.25622 -826.25622 -0.00011354118 -0.00033744998 5.5552646e-05 -5.8726208e-05 -826.25622 0 1536667 -826.25622 -826.25622 6.6035004e-08 7.7480739e-08 6.8569305e-08 5.2054968e-08 -826.25622 0 Loop time of 1.19386 on 1 procs for 783 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 = -826.2100875 -826.25621999 -826.25621999 Force two-norm initial, final = 8.09832 1.55928e-10 Force max component initial, final = 7.73759 9.10865e-11 Final line search alpha, max atom move = 1 9.10865e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87191 | 0.87191 | 0.87191 | 0.0 | 73.03 Neigh | 0.17758 | 0.17758 | 0.17758 | 0.0 | 14.87 Comm | 0.046598 | 0.046598 | 0.046598 | 0.0 | 3.90 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.09695 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59590 ave 59590 max 59590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59590 Ave neighs/atom = 513.707 Neighbor list builds = 193 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536667 -825.79185 -825.79185 2040.9735 -559.99657 488.90589 6194.0111 -825.79185 0 1536700 -825.82979 -825.82979 -134.68787 -160.63282 -177.40109 -66.029705 -825.82979 0 1536800 -825.83164 -825.83164 -23.064161 63.473397 -103.27445 -29.391425 -825.83164 0 1536900 -825.83176 -825.83176 -36.363152 -54.809689 -46.937096 -7.3426713 -825.83176 0 1537000 -825.83176 -825.83176 1.7563708 -3.5160302 1.7996511 6.9854917 -825.83176 0 1537100 -825.83176 -825.83176 0.4061541 0.0076521387 1.216308 -0.0054978597 -825.83176 0 1537200 -825.83176 -825.83176 0.040849668 0.076305711 -0.049811723 0.096055015 -825.83176 0 1537269 -825.83176 -825.83176 0.026225435 0.012651101 0.062724994 0.0033002113 -825.83176 0 Loop time of 0.942179 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 = -825.79184838 -825.831763594 -825.831763594 Force two-norm initial, final = 7.60681 8.4639e-05 Force max component initial, final = 7.28085 7.37582e-05 Final line search alpha, max atom move = 1 7.37582e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67111 | 0.67111 | 0.67111 | 0.0 | 71.23 Neigh | 0.15845 | 0.15845 | 0.15845 | 0.0 | 16.82 Comm | 0.037055 | 0.037055 | 0.037055 | 0.0 | 3.93 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.05 Other | | 0.07492 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59534 ave 59534 max 59534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59534 Ave neighs/atom = 513.224 Neighbor list builds = 171 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537269 -825.43192 -825.43192 1770.2011 -515.82381 426.90368 5399.5233 -825.43192 0 1537300 -825.46004 -825.46004 -175.80017 -804.67225 -82.105782 359.37751 -825.46004 0 1537400 -825.46261 -825.46261 -13.696432 0.018310135 -13.340904 -27.766701 -825.46261 0 1537500 -825.46264 -825.46264 1.7854253 3.3599631 0.89185542 1.1044573 -825.46264 0 1537600 -825.46264 -825.46264 0.64476453 0.47724494 1.8632613 -0.40621261 -825.46264 0 1537700 -825.46264 -825.46264 0.57512357 1.4762994 -0.45171901 0.70079034 -825.46264 0 1537800 -825.46264 -825.46264 0.15996084 0.26704286 0.27051203 -0.057672354 -825.46264 0 1537900 -825.46264 -825.46264 0.57319268 0.37647487 0.59689231 0.74621087 -825.46264 0 1538000 -825.46264 -825.46264 -0.43056053 -0.24669801 -0.98765607 -0.057327496 -825.46264 0 1538100 -825.46264 -825.46264 0.0049779556 -0.02500597 0.0054958619 0.034443975 -825.46264 0 1538200 -825.46264 -825.46264 0.00045025174 0.00057135379 0.00065088568 0.00012851575 -825.46264 0 1538300 -825.46264 -825.46264 4.0896684e-06 8.8942672e-06 1.1908403e-05 -8.5336646e-06 -825.46264 0 1538400 -825.46264 -825.46264 1.7868956e-07 2.0299572e-07 1.3617408e-07 1.9689888e-07 -825.46264 0 1538494 -825.46264 -825.46264 1.7331346e-08 3.4614438e-08 2.1189733e-08 -3.8101339e-09 -825.46264 0 Loop time of 1.71533 on 1 procs for 1225 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 = -825.431924858 -825.462643674 -825.462643674 Force two-norm initial, final = 6.63521 5.02958e-11 Force max component initial, final = 6.34962 4.0723e-11 Final line search alpha, max atom move = 1 4.0723e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3805 | 1.3805 | 1.3805 | 0.0 | 80.48 Neigh | 0.11995 | 0.11995 | 0.11995 | 0.0 | 6.99 Comm | 0.062277 | 0.062277 | 0.062277 | 0.0 | 3.63 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.01 Modify | 0.0010781 | 0.0010781 | 0.0010781 | 0.0 | 0.06 Other | | 0.1512 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538494 -825.13455 -825.13455 1459.0375 -473.57069 346.85286 4503.8304 -825.13455 0 1538500 -825.14863 -825.14863 -304.52669 -367.5554 132.37475 -678.39942 -825.14863 0 1538600 -825.15586 -825.15586 -61.543195 -83.587192 27.77719 -128.81958 -825.15586 0 1538700 -825.1561 -825.1561 0.37903651 -16.160222 22.11362 -4.8162886 -825.1561 0 1538800 -825.1561 -825.1561 -0.45845772 -0.49230483 -2.3260903 1.4430219 -825.1561 0 1538900 -825.1561 -825.1561 3.5706444 6.4317286 3.3052308 0.97497384 -825.1561 0 1539000 -825.1561 -825.1561 -0.8484861 -3.1219582 -1.4753256 2.0518255 -825.1561 0 1539100 -825.1561 -825.1561 -0.0078466878 -0.014617777 -0.050916662 0.041994376 -825.1561 0 1539143 -825.1561 -825.1561 0.00658366 0.023227338 0.011014566 -0.014490923 -825.1561 0 Loop time of 0.99659 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.134554622 -825.156102742 -825.156102742 Force two-norm initial, final = 5.5373 5.5528e-05 Force max component initial, final = 5.29832 2.73348e-05 Final line search alpha, max atom move = 1 2.73348e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7225 | 0.7225 | 0.7225 | 0.0 | 72.50 Neigh | 0.15385 | 0.15385 | 0.15385 | 0.0 | 15.44 Comm | 0.039088 | 0.039088 | 0.039088 | 0.0 | 3.92 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.05 Other | | 0.08049 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539143 -824.9013 -824.9013 1144.5085 -383.20784 264.62973 3552.1036 -824.9013 0 1539200 -824.9144 -824.9144 164.44885 150.76741 -107.88934 450.4685 -824.9144 0 1539300 -824.91481 -824.91481 -18.256223 -53.455939 6.6024898 -7.9152183 -824.91481 0 1539400 -824.91483 -824.91483 -1.6751121 -1.0309996 0.68251639 -4.6768531 -824.91483 0 1539500 -824.91483 -824.91483 3.8223478 0.3351826 2.2757492 8.8561116 -824.91483 0 1539600 -824.91483 -824.91483 0.039486337 0.031234306 0.033873364 0.05335134 -824.91483 0 1539700 -824.91483 -824.91483 0.0015880486 0.0020319183 -0.0045142133 0.0072464407 -824.91483 0 1539800 -824.91483 -824.91483 0.0019814775 0.0031540919 0.0022920813 0.0004982594 -824.91483 0 1539900 -824.91483 -824.91483 6.2232472e-05 5.9631742e-05 6.1488805e-05 6.5576869e-05 -824.91483 0 1540000 -824.91483 -824.91483 -1.3711554e-07 -2.3370565e-08 -2.059475e-07 -1.8202856e-07 -824.91483 0 1540002 -824.91483 -824.91483 7.5023907e-09 6.5651051e-09 1.1765427e-08 4.1766403e-09 -824.91483 0 Loop time of 1.24344 on 1 procs for 859 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 = -824.901299983 -824.914828226 -824.914828226 Force two-norm initial, final = 4.36657 3.3996e-11 Force max component initial, final = 4.18006 1.38486e-11 Final line search alpha, max atom move = 1 1.38486e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95778 | 0.95778 | 0.95778 | 0.0 | 77.03 Neigh | 0.13177 | 0.13177 | 0.13177 | 0.0 | 10.60 Comm | 0.046702 | 0.046702 | 0.046702 | 0.0 | 3.76 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.06 Other | | 0.1063 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 144 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 : 1540002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540002 -824.7313 -824.7313 819.3773 -312.21469 189.79055 2580.556 -824.7313 0 1540100 -824.7385 -824.7385 9.1532429 26.14434 6.5231773 -5.2077887 -824.7385 0 1540200 -824.73855 -824.73855 -1.5929282 5.8730874 -3.6873542 -6.9645178 -824.73855 0 1540300 -824.73855 -824.73855 2.5518847 2.0842497 7.8459514 -2.2745471 -824.73855 0 1540400 -824.73855 -824.73855 -0.58433096 -0.82690644 0.62163873 -1.5477252 -824.73855 0 1540500 -824.73855 -824.73855 -0.014904422 0.068371405 -0.061536426 -0.051548246 -824.73855 0 1540551 -824.73855 -824.73855 0.011074422 0.034090751 -0.033457803 0.032590318 -824.73855 0 Loop time of 0.848755 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.731298293 -824.738548508 -824.738548508 Force two-norm initial, final = 3.17629 8.91198e-05 Force max component initial, final = 3.03754 4.01364e-05 Final line search alpha, max atom move = 1 4.01364e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61224 | 0.61224 | 0.61224 | 0.0 | 72.13 Neigh | 0.13456 | 0.13456 | 0.13456 | 0.0 | 15.85 Comm | 0.033257 | 0.033257 | 0.033257 | 0.0 | 3.92 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.05 Other | | 0.06814 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540551 -824.62399 -824.62399 533.87124 -187.35373 132.57008 1656.3974 -824.62399 0 1540600 -824.62682 -824.62682 -68.40105 -159.70007 142.21555 -187.71863 -824.62682 0 1540700 -824.62695 -824.62695 -13.271945 -3.4113467 -18.573396 -17.831094 -824.62695 0 1540800 -824.62696 -824.62696 -1.5328879 1.9123315 1.376408 -7.887403 -824.62696 0 1540900 -824.62696 -824.62696 0.75101213 2.2336202 -1.1270856 1.1465017 -824.62696 0 1541000 -824.62696 -824.62696 0.27090624 0.21960696 0.032575766 0.56053599 -824.62696 0 1541100 -824.62696 -824.62696 0.088809197 0.055768208 0.13235683 0.078302549 -824.62696 0 1541200 -824.62696 -824.62696 0.0051844486 0.14086559 -0.09287319 -0.032439055 -824.62696 0 1541300 -824.62696 -824.62696 0.0018358867 -0.0029943226 0.021607466 -0.013105483 -824.62696 0 1541400 -824.62696 -824.62696 -0.00014763538 0.00021573841 -0.0024014838 0.0017428392 -824.62696 0 1541500 -824.62696 -824.62696 -1.1096773e-06 1.1911911e-06 -5.309284e-07 -3.9892946e-06 -824.62696 0 1541600 -824.62696 -824.62696 4.2550627e-07 2.9317425e-07 3.8389016e-07 5.994544e-07 -824.62696 0 1541700 -824.62696 -824.62696 -1.8430892e-07 -2.3703241e-07 -7.498094e-08 -2.4091342e-07 -824.62696 0 1541734 -824.62696 -824.62696 2.7408714e-08 -7.7464685e-09 1.0001228e-07 -1.0039672e-08 -824.62696 0 Loop time of 1.65205 on 1 procs for 1183 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 = -824.623993806 -824.626960471 -824.626960471 Force two-norm initial, final = 2.03569 1.20039e-10 Force max component initial, final = 1.9501 1.17759e-10 Final line search alpha, max atom move = 1 1.17759e-10 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3189 | 1.3189 | 1.3189 | 0.0 | 79.84 Neigh | 0.12349 | 0.12349 | 0.12349 | 0.0 | 7.48 Comm | 0.061225 | 0.061225 | 0.061225 | 0.0 | 3.71 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.06 Other | | 0.1472 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 134 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 : 1541734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541734 -824.57854 -824.57854 233.77866 -54.991292 52.977821 703.34944 -824.57854 0 1541800 -824.57907 -824.57907 3.7436576 -16.020598 9.2472351 18.004335 -824.57907 0 1541900 -824.57909 -824.57909 -0.78446148 -0.76465451 -0.9341705 -0.65455943 -824.57909 0 1542000 -824.57909 -824.57909 -0.23244778 0.0066943361 -0.44592544 -0.25811223 -824.57909 0 1542100 -824.57909 -824.57909 5.9189733e-05 0.0015061435 -0.00091560922 -0.00041296507 -824.57909 0 1542200 -824.57909 -824.57909 7.298784e-07 -1.3622472e-05 1.4977576e-05 8.3453125e-07 -824.57909 0 1542284 -824.57909 -824.57909 1.3990284e-08 -3.8507407e-08 6.0657824e-08 1.9820435e-08 -824.57909 0 Loop time of 0.772008 on 1 procs for 550 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 = -824.578538439 -824.579087766 -824.579087766 Force two-norm initial, final = 0.861763 1.07109e-10 Force max component initial, final = 0.828166 7.14259e-11 Final line search alpha, max atom move = 1 7.14259e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60613 | 0.60613 | 0.60613 | 0.0 | 78.51 Neigh | 0.067283 | 0.067283 | 0.067283 | 0.0 | 8.72 Comm | 0.02912 | 0.02912 | 0.02912 | 0.0 | 3.77 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.06 Other | | 0.06889 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 1542284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542284 -824.59466 -824.59466 -75.460395 17.494527 -8.8464526 -235.02926 -824.59466 0 1542300 -824.59471 -824.59471 5.2663462 51.49362 15.812488 -51.50707 -824.59471 0 1542400 -824.59472 -824.59472 -1.9838176 1.221156 0.63213406 -7.8047427 -824.59472 0 1542500 -824.59472 -824.59472 -0.099462264 -0.17976114 -0.023338319 -0.095287336 -824.59472 0 1542600 -824.59472 -824.59472 -0.010975827 -0.011303316 -0.0082303247 -0.013393839 -824.59472 0 1542607 -824.59472 -824.59472 0.0012685815 -0.0048891033 0.0062306781 0.0024641699 -824.59472 0 Loop time of 0.472784 on 1 procs for 323 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 = -824.594661141 -824.594717201 -824.594717201 Force two-norm initial, final = 0.286023 1.12789e-05 Force max component initial, final = 0.276753 7.33665e-06 Final line search alpha, max atom move = 1 7.33665e-06 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35543 | 0.35543 | 0.35543 | 0.0 | 75.18 Neigh | 0.058352 | 0.058352 | 0.058352 | 0.0 | 12.34 Comm | 0.01836 | 0.01836 | 0.01836 | 0.0 | 3.88 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.06 Other | | 0.04026 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 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 : 1542607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542607 -824.67249 -824.67249 -343.01272 150.42042 -80.700223 -1098.7584 -824.67249 0 1542700 -824.67388 -824.67388 14.192381 2.8184278 13.458652 26.300063 -824.67388 0 1542800 -824.67389 -824.67389 -0.0030650503 -0.026575863 0.55224504 -0.53486433 -824.67389 0 1542900 -824.67389 -824.67389 0.22028289 0.20792541 0.45431205 -0.0013887809 -824.67389 0 1543000 -824.67389 -824.67389 0.80902148 0.06806546 0.70406417 1.6549348 -824.67389 0 1543100 -824.67389 -824.67389 -0.13467087 -0.32236478 0.12925948 -0.21090732 -824.67389 0 1543200 -824.67389 -824.67389 -0.0033499531 0.0015182122 -0.0064177015 -0.00515037 -824.67389 0 1543300 -824.67389 -824.67389 -0.00076765419 0.00051151874 -0.0018336268 -0.00098085447 -824.67389 0 1543400 -824.67389 -824.67389 1.4929473e-07 -2.5282669e-06 2.9235325e-06 5.2618582e-08 -824.67389 0 1543500 -824.67389 -824.67389 -1.4443103e-08 -3.619089e-08 1.0673955e-09 -8.2058151e-09 -824.67389 0 1543542 -824.67389 -824.67389 1.3346546e-09 7.4300518e-09 -1.483392e-08 1.1407832e-08 -824.67389 0 Loop time of 1.25687 on 1 procs for 935 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 = -824.672486181 -824.67389302 -824.67389302 Force two-norm initial, final = 1.35472 3.58781e-11 Force max component initial, final = 1.29379 1.74657e-11 Final line search alpha, max atom move = 1 1.74657e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0282 | 1.0282 | 1.0282 | 0.0 | 81.80 Neigh | 0.067074 | 0.067074 | 0.067074 | 0.0 | 5.34 Comm | 0.045781 | 0.045781 | 0.045781 | 0.0 | 3.64 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.07 Other | | 0.1148 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 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 : 1543542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543542 -824.81229 -824.81229 -625.86514 233.95771 -144.28312 -1967.27 -824.81229 0 1543600 -824.81671 -824.81671 4.3000765 10.108375 6.9380148 -4.1461606 -824.81671 0 1543700 -824.81686 -824.81686 0.92858033 -1.9162924 2.5825611 2.1194723 -824.81686 0 1543800 -824.81687 -824.81687 -0.35574769 -0.093986788 -0.049436735 -0.92381955 -824.81687 0 1543900 -824.81687 -824.81687 0.20716069 -1.4212043 0.83035218 1.2123342 -824.81687 0 1544000 -824.81687 -824.81687 0.010693468 0.0091822044 -0.02108043 0.043978631 -824.81687 0 1544100 -824.81687 -824.81687 0.0032909868 0.036320345 0.0059305354 -0.03237792 -824.81687 0 1544200 -824.81687 -824.81687 0.0083828645 0.0034553133 0.0077989773 0.013894303 -824.81687 0 1544300 -824.81687 -824.81687 0.0057242102 0.0056776528 0.0056933247 0.0058016532 -824.81687 0 1544400 -824.81687 -824.81687 -9.3785434e-07 -1.6872455e-06 -1.0832967e-06 -4.3020803e-08 -824.81687 0 1544412 -824.81687 -824.81687 -8.2875149e-08 -1.5277818e-07 -1.5108414e-07 5.5236872e-08 -824.81687 0 Loop time of 1.23468 on 1 procs for 870 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 = -824.812294021 -824.816868599 -824.816868599 Force two-norm initial, final = 2.41991 4.87274e-10 Force max component initial, final = 2.31627 1.79851e-10 Final line search alpha, max atom move = 1 1.79851e-10 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95765 | 0.95765 | 0.95765 | 0.0 | 77.56 Neigh | 0.12197 | 0.12197 | 0.12197 | 0.0 | 9.88 Comm | 0.046727 | 0.046727 | 0.046727 | 0.0 | 3.78 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.06 Other | | 0.1074 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544412 -825.01505 -825.01505 -918.66215 296.25724 -226.73993 -2825.5038 -825.01505 0 1544500 -825.02445 -825.02445 -10.024359 -11.799393 -22.851626 4.5779425 -825.02445 0 1544600 -825.02457 -825.02457 0.027628891 -2.7651155 6.3716816 -3.5236794 -825.02457 0 1544700 -825.02457 -825.02457 -3.9260743 -0.16226064 -6.9865228 -4.6294395 -825.02457 0 1544800 -825.02457 -825.02457 -0.41559512 -0.33285557 0.38791921 -1.301849 -825.02457 0 1544900 -825.02457 -825.02457 -0.15302882 -0.39495268 -0.098987348 0.03485356 -825.02457 0 1545000 -825.02457 -825.02457 0.012930969 0.0098356088 -0.010978104 0.039935403 -825.02457 0 1545100 -825.02457 -825.02457 0.00052869431 0.016132696 -0.020058992 0.0055123791 -825.02457 0 1545200 -825.02457 -825.02457 0.00131364 0.0020365893 0.00070283966 0.0012014911 -825.02457 0 1545300 -825.02457 -825.02457 3.8371942e-06 3.737278e-06 4.4582388e-06 3.3160658e-06 -825.02457 0 1545400 -825.02457 -825.02457 -1.9662665e-10 -2.1772902e-08 -1.5866126e-08 3.7049149e-08 -825.02457 0 1545432 -825.02457 -825.02457 3.1759035e-08 6.4526361e-08 2.5998635e-08 4.7521089e-09 -825.02457 0 Loop time of 1.4431 on 1 procs for 1020 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 = -825.015046475 -825.024572446 -825.024572446 Force two-norm initial, final = 3.47092 8.25829e-11 Force max component initial, final = 3.32624 7.59426e-11 Final line search alpha, max atom move = 1 7.59426e-11 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1234 | 1.1234 | 1.1234 | 0.0 | 77.84 Neigh | 0.13836 | 0.13836 | 0.13836 | 0.0 | 9.59 Comm | 0.054417 | 0.054417 | 0.054417 | 0.0 | 3.77 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.06 Other | | 0.1259 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545432 -825.28162 -825.28162 -1173.7457 369.35931 -268.85725 -3621.739 -825.28162 0 1545500 -825.29696 -825.29696 -71.791956 25.564073 -119.76424 -121.1757 -825.29696 0 1545600 -825.29763 -825.29763 -61.857461 -95.71553 72.488443 -162.3453 -825.29763 0 1545700 -825.29765 -825.29765 -1.3934017 -1.4346399 -1.6699236 -1.0756416 -825.29765 0 1545800 -825.29765 -825.29765 0.72947643 -3.4663346 2.2716079 3.383156 -825.29765 0 1545900 -825.29765 -825.29765 -0.018387946 0.10993459 -0.026129072 -0.13896936 -825.29765 0 1546000 -825.29765 -825.29765 -0.00038514852 -0.00024476332 -0.00036092407 -0.00054975818 -825.29765 0 1546081 -825.29765 -825.29765 1.9142734e-08 -1.5408168e-07 1.5527597e-07 5.6233905e-08 -825.29765 0 Loop time of 1.03712 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.281618097 -825.297650387 -825.297650387 Force two-norm initial, final = 4.44692 1.04902e-09 Force max component initial, final = 4.26262 2.41534e-10 Final line search alpha, max atom move = 1 2.41534e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7148 | 0.7148 | 0.7148 | 0.0 | 68.92 Neigh | 0.19889 | 0.19889 | 0.19889 | 0.0 | 19.18 Comm | 0.042134 | 0.042134 | 0.042134 | 0.0 | 4.06 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.06 Other | | 0.0806 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 218 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546081 -825.61165 -825.61165 -1419.2501 412.28468 -337.06615 -4332.9687 -825.61165 0 1546100 -825.63172 -825.63172 -283.39408 -546.01059 351.43629 -655.60794 -825.63172 0 1546200 -825.63522 -825.63522 -20.145949 -34.528181 -14.583744 -11.325921 -825.63522 0 1546300 -825.63525 -825.63525 1.961292 4.1474792 1.410227 0.32616982 -825.63525 0 1546400 -825.63525 -825.63525 -3.3446643 -3.5623184 -2.9607739 -3.5109005 -825.63525 0 1546500 -825.63525 -825.63525 -0.17023782 0.32965655 -0.059674983 -0.78069503 -825.63525 0 1546564 -825.63525 -825.63525 0.00052068752 -0.024556134 -0.027052144 0.053170341 -825.63525 0 Loop time of 0.779525 on 1 procs for 483 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 = -825.611648096 -825.635250736 -825.635250736 Force two-norm initial, final = 5.32134 0.00015308 Force max component initial, final = 5.09821 6.25615e-05 Final line search alpha, max atom move = 1 6.25615e-05 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54177 | 0.54177 | 0.54177 | 0.0 | 69.50 Neigh | 0.14616 | 0.14616 | 0.14616 | 0.0 | 18.75 Comm | 0.031094 | 0.031094 | 0.031094 | 0.0 | 3.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.05 Other | | 0.05999 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 160 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 : 1546564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546564 -826.00081 -826.00081 -1617.961 468.44848 -376.77736 -4945.554 -826.00081 0 1546600 -826.02895 -826.02895 246.68554 102.53072 630.01182 7.5140861 -826.02895 0 1546700 -826.03234 -826.03234 3.7159759 -4.9825046 -13.664541 29.794973 -826.03234 0 1546800 -826.03241 -826.03241 -15.103852 -15.780376 -18.031362 -11.499819 -826.03241 0 1546900 -826.03242 -826.03242 2.6389025 3.5667424 2.3556781 1.994287 -826.03242 0 1547000 -826.03242 -826.03242 -0.77526672 -0.68438387 -0.55860736 -1.0828089 -826.03242 0 1547100 -826.03242 -826.03242 -0.021711311 0.059512791 -0.037970496 -0.086676229 -826.03242 0 1547200 -826.03242 -826.03242 0.1090441 0.060508723 0.16019448 0.1064291 -826.03242 0 1547300 -826.03242 -826.03242 0.0042343587 -0.0012428429 0.011324985 0.002620934 -826.03242 0 1547400 -826.03242 -826.03242 -8.3374633e-05 -1.1374712e-05 0.000133672 -0.00037242119 -826.03242 0 1547500 -826.03242 -826.03242 1.2758443e-07 -4.3952825e-08 2.9839483e-08 3.9686662e-07 -826.03242 0 1547543 -826.03242 -826.03242 -6.0052654e-07 -1.3008066e-06 -3.8515638e-07 -1.1561668e-07 -826.03242 0 Loop time of 1.45251 on 1 procs for 979 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 = -826.000812966 -826.032416925 -826.032416925 Force two-norm initial, final = 6.07577 1.68107e-09 Force max component initial, final = 5.81694 1.52929e-09 Final line search alpha, max atom move = 1 1.52929e-09 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0797 | 1.0797 | 1.0797 | 0.0 | 74.33 Neigh | 0.19359 | 0.19359 | 0.19359 | 0.0 | 13.33 Comm | 0.056628 | 0.056628 | 0.056628 | 0.0 | 3.90 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.1216 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547543 -826.43947 -826.43947 -1793.7645 470.8694 -407.11064 -5445.0524 -826.43947 0 1547600 -826.47692 -826.47692 198.75762 129.18749 -82.37022 549.45558 -826.47692 0 1547700 -826.47805 -826.47805 130.81465 285.4824 -9.0755742 116.03713 -826.47805 0 1547800 -826.47812 -826.47812 -6.8235998 -1.5445878 -3.4343242 -15.491888 -826.47812 0 1547900 -826.47812 -826.47812 -0.48826303 -0.68575001 -0.51525837 -0.2637807 -826.47812 0 1548000 -826.47812 -826.47812 -0.034232997 0.22584377 -0.29824447 -0.030298291 -826.47812 0 1548100 -826.47812 -826.47812 0.053613926 0.16983938 0.27181982 -0.28081742 -826.47812 0 1548200 -826.47812 -826.47812 -0.032188617 -0.0061292205 -0.033791309 -0.056645323 -826.47812 0 1548300 -826.47812 -826.47812 -0.029278205 -0.043274203 -0.015741899 -0.028818514 -826.47812 0 1548367 -826.47812 -826.47812 0.0049395007 0.0017592498 0.0048328342 0.0082264179 -826.47812 0 Loop time of 1.24325 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 = -826.439467869 -826.478123914 -826.478123914 Force two-norm initial, final = 6.68298 1.19314e-05 Force max component initial, final = 6.40192 9.67244e-06 Final line search alpha, max atom move = 1 9.67244e-06 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91034 | 0.91034 | 0.91034 | 0.0 | 73.22 Neigh | 0.17917 | 0.17917 | 0.17917 | 0.0 | 14.41 Comm | 0.048948 | 0.048948 | 0.048948 | 0.0 | 3.94 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.06 Other | | 0.1039 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 195 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548367 -826.90774 -826.90774 -1858.3905 447.26772 -437.42223 -5585.017 -826.90774 0 1548400 -826.94709 -826.94709 -50.772667 -227.93963 157.28596 -81.664333 -826.94709 0 1548500 -826.94959 -826.94959 -25.637856 -6.0452622 -38.732575 -32.135729 -826.94959 0 1548600 -826.94966 -826.94966 2.9787667 1.9284125 -1.2235359 8.2314236 -826.94966 0 1548700 -826.94966 -826.94966 7.1950828 23.17309 13.523723 -15.111565 -826.94966 0 1548800 -826.94966 -826.94966 -0.51848815 -0.57707354 -0.42723219 -0.55115873 -826.94966 0 1548900 -826.94966 -826.94966 -0.31923573 -0.47384544 -0.27236717 -0.21149459 -826.94966 0 1549000 -826.94966 -826.94966 -0.38885148 -0.23428591 -0.20611322 -0.7261553 -826.94966 0 1549100 -826.94966 -826.94966 -0.003751297 0.20323964 -0.14024953 -0.074244001 -826.94966 0 1549200 -826.94966 -826.94966 0.0098685282 -0.00066003481 0.032015223 -0.0017496036 -826.94966 0 1549300 -826.94966 -826.94966 -0.00084308057 -0.0016416969 -0.0017403268 0.00085278197 -826.94966 0 1549400 -826.94966 -826.94966 -0.0001750132 -0.00027667308 -0.00043866618 0.00019029964 -826.94966 0 1549500 -826.94966 -826.94966 5.8159362e-07 4.5150687e-07 5.0523193e-07 7.8804207e-07 -826.94966 0 1549600 -826.94966 -826.94966 -1.2168242e-08 6.5575949e-09 -8.7659861e-08 4.4597539e-08 -826.94966 0 1549616 -826.94966 -826.94966 -1.055851e-08 -1.7745127e-08 1.0118292e-08 -2.4048695e-08 -826.94966 0 Loop time of 1.78714 on 1 procs for 1249 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 = -826.907742544 -826.949664538 -826.949664538 Force two-norm initial, final = 6.85952 3.956e-11 Force max component initial, final = 6.56363 2.82642e-11 Final line search alpha, max atom move = 1 2.82642e-11 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3773 | 1.3773 | 1.3773 | 0.0 | 77.07 Neigh | 0.18338 | 0.18338 | 0.18338 | 0.0 | 10.26 Comm | 0.068525 | 0.068525 | 0.068525 | 0.0 | 3.83 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.01 Modify | 0.0010755 | 0.0010755 | 0.0010755 | 0.0 | 0.06 Other | | 0.1566 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549616 -827.36765 -827.36765 -1780.2922 399.91803 -436.85349 -5303.9413 -827.36765 0 1549700 -827.40562 -827.40562 -20.657252 35.633545 -114.1675 16.562201 -827.40562 0 1549800 -827.40613 -827.40613 2.2698621 4.6958176 4.0718679 -1.9580992 -827.40613 0 1549900 -827.40614 -827.40614 0.57826182 -4.6429109 7.4809727 -1.1032763 -827.40614 0 1550000 -827.40614 -827.40614 0.12695751 0.084198255 0.16164836 0.13502591 -827.40614 0 1550100 -827.40614 -827.40614 0.082355028 0.04505078 0.10117426 0.10084005 -827.40614 0 1550200 -827.40614 -827.40614 1.113665e-06 -0.00010509078 -0.00014410786 0.00025253964 -827.40614 0 1550300 -827.40614 -827.40614 -1.7188077e-06 1.5090279e-06 -1.1655156e-05 4.9897046e-06 -827.40614 0 1550400 -827.40614 -827.40614 -3.726754e-08 -1.037842e-06 6.8599711e-07 2.4004226e-07 -827.40614 0 1550500 -827.40614 -827.40614 -6.9377239e-08 -1.0723702e-07 1.737812e-08 -1.1827281e-07 -827.40614 0 1550542 -827.40614 -827.40614 -1.9769106e-08 1.2370259e-09 -2.2161031e-08 -3.8383312e-08 -827.40614 0 Loop time of 1.34216 on 1 procs for 926 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 = -827.36764881 -827.406141374 -827.406141374 Force two-norm initial, final = 6.51846 5.92881e-11 Force max component initial, final = 6.2306 4.50923e-11 Final line search alpha, max atom move = 1 4.50923e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 76.32 Neigh | 0.15105 | 0.15105 | 0.15105 | 0.0 | 11.25 Comm | 0.051173 | 0.051173 | 0.051173 | 0.0 | 3.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.06 Other | | 0.1146 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 165 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 : 1550542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550542 -827.75982 -827.75982 -1511.0799 278.44638 -358.49675 -4453.1893 -827.75982 0 1550600 -827.78531 -827.78531 52.951412 50.670588 28.145586 80.038061 -827.78531 0 1550700 -827.78645 -827.78645 0.68084241 -0.38795334 2.2739435 0.15653707 -827.78645 0 1550800 -827.78646 -827.78646 1.2104387 0.5286938 7.8332801 -4.7306579 -827.78646 0 1550900 -827.78646 -827.78646 -1.3827642 -1.5606618 -2.6126621 0.025031414 -827.78646 0 1551000 -827.78646 -827.78646 -0.051895627 -0.02642713 -0.060736593 -0.068523158 -827.78646 0 1551073 -827.78646 -827.78646 0.00081233786 0.0016138955 0.0020026264 -0.0011795084 -827.78646 0 Loop time of 0.801522 on 1 procs for 531 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 = -827.759824314 -827.786458274 -827.786458274 Force two-norm initial, final = 5.46589 1.28494e-05 Force max component initial, final = 5.22908 2.67967e-06 Final line search alpha, max atom move = 1 2.67967e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58396 | 0.58396 | 0.58396 | 0.0 | 72.86 Neigh | 0.11955 | 0.11955 | 0.11955 | 0.0 | 14.92 Comm | 0.031522 | 0.031522 | 0.031522 | 0.0 | 3.93 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.06 Other | | 0.06591 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551073 -828.0078 -828.0078 -931.52957 134.83728 -204.86548 -2724.5605 -828.0078 0 1551100 -828.01674 -828.01674 137.66792 139.82477 205.39438 67.784611 -828.01674 0 1551200 -828.01769 -828.01769 -3.2043333 -1.0738311 -2.106732 -6.432437 -828.01769 0 1551300 -828.01772 -828.01772 1.8545293 1.0644067 2.0674864 2.4316947 -828.01772 0 1551400 -828.01772 -828.01772 0.22446182 -2.0518736 1.6445713 1.0806877 -828.01772 0 1551500 -828.01772 -828.01772 0.01008223 0.0069609629 0.034859238 -0.01157351 -828.01772 0 1551600 -828.01772 -828.01772 -0.00017868642 -0.00024797886 0.0006842354 -0.00097231581 -828.01772 0 1551700 -828.01772 -828.01772 -8.9872453e-06 -9.9626288e-06 -1.7236379e-05 2.3727244e-07 -828.01772 0 1551800 -828.01772 -828.01772 -2.0532135e-08 -2.3019152e-08 -2.585466e-08 -1.2722593e-08 -828.01772 0 1551826 -828.01772 -828.01772 1.9883278e-08 1.1254405e-08 4.8743718e-08 -3.4828825e-10 -828.01772 0 Loop time of 1.10793 on 1 procs for 753 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 = -828.007803184 -828.017717234 -828.017717234 Force two-norm initial, final = 3.34403 6.44115e-11 Force max component initial, final = 3.19823 5.72091e-11 Final line search alpha, max atom move = 1 5.72091e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83336 | 0.83336 | 0.83336 | 0.0 | 75.22 Neigh | 0.13745 | 0.13745 | 0.13745 | 0.0 | 12.41 Comm | 0.042773 | 0.042773 | 0.042773 | 0.0 | 3.86 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.06 Other | | 0.09347 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 152 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1551826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551826 -828.04418 -828.04418 -102.66621 -15.589539 26.310638 -318.71972 -828.04418 0 1551900 -828.04431 -828.04431 -1.9455745 4.1363705 -6.8496293 -3.1234646 -828.04431 0 1552000 -828.04432 -828.04432 -1.9671482 -4.4115789 1.0761378 -2.5660036 -828.04432 0 1552100 -828.04432 -828.04432 -0.070750131 -0.37612626 0.043943228 0.11993263 -828.04432 0 1552200 -828.04432 -828.04432 0.18899587 0.44947943 0.86784424 -0.75033605 -828.04432 0 1552300 -828.04432 -828.04432 0.00099541258 0.001029453 0.0011101859 0.00084659876 -828.04432 0 1552400 -828.04432 -828.04432 3.5265653e-05 3.7178723e-05 2.2003417e-05 4.6614819e-05 -828.04432 0 1552500 -828.04432 -828.04432 1.4445265e-06 -2.0492628e-06 9.4548916e-07 5.437353e-06 -828.04432 0 1552600 -828.04432 -828.04432 1.7517624e-08 1.7156994e-08 9.100595e-09 2.6295283e-08 -828.04432 0 1552638 -828.04432 -828.04432 1.4216974e-09 -2.7397338e-09 9.8005699e-09 -2.7957438e-09 -828.04432 0 Loop time of 1.10353 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 = -828.044181806 -828.044316419 -828.044316419 Force two-norm initial, final = 0.392279 2.02258e-11 Force max component initial, final = 0.374058 1.1502e-11 Final line search alpha, max atom move = 1 1.1502e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89643 | 0.89643 | 0.89643 | 0.0 | 81.23 Neigh | 0.065949 | 0.065949 | 0.065949 | 0.0 | 5.98 Comm | 0.040323 | 0.040323 | 0.040323 | 0.0 | 3.65 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.06 Other | | 0.09998 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1552638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552638 -827.8542 -827.8542 788.65042 -213.06026 264.46265 2314.5489 -827.8542 0 1552700 -827.86056 -827.86056 -9.7782581 -51.814617 53.677155 -31.197312 -827.86056 0 1552800 -827.86073 -827.86073 5.1573611 17.892411 2.5603101 -4.9806382 -827.86073 0 1552900 -827.86074 -827.86074 0.26688018 0.15841032 1.8787976 -1.2365674 -827.86074 0 1553000 -827.86074 -827.86074 0.22782795 1.4660175 2.3927686 -3.1753023 -827.86074 0 1553100 -827.86074 -827.86074 0.10694682 -0.085771423 0.43683002 -0.030218123 -827.86074 0 1553200 -827.86074 -827.86074 -0.080875369 -0.06636644 -0.12576005 -0.050499613 -827.86074 0 1553300 -827.86074 -827.86074 -0.54846026 -0.58553175 -0.78474613 -0.27510289 -827.86074 0 1553400 -827.86074 -827.86074 -0.021736597 -0.026015711 -0.010567494 -0.028626586 -827.86074 0 1553500 -827.86074 -827.86074 -0.0083896072 -0.018676233 -0.0098962542 0.0034036655 -827.86074 0 1553600 -827.86074 -827.86074 -0.00065349691 -0.00047966526 -0.00094590366 -0.00053492182 -827.86074 0 1553700 -827.86074 -827.86074 3.6323695e-05 3.6329931e-05 3.6327538e-05 3.6313616e-05 -827.86074 0 1553800 -827.86074 -827.86074 -2.5052906e-08 -5.5912804e-08 -3.3925265e-08 1.467935e-08 -827.86074 0 1553819 -827.86074 -827.86074 1.3452595e-08 2.7554964e-08 4.7788854e-09 8.0239356e-09 -827.86074 0 Loop time of 1.66283 on 1 procs for 1181 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 = -827.854202665 -827.860738132 -827.860738132 Force two-norm initial, final = 2.85859 3.67801e-11 Force max component initial, final = 2.71636 3.23461e-11 Final line search alpha, max atom move = 1 3.23461e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3044 | 1.3044 | 1.3044 | 0.0 | 78.44 Neigh | 0.1484 | 0.1484 | 0.1484 | 0.0 | 8.92 Comm | 0.062235 | 0.062235 | 0.062235 | 0.0 | 3.74 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.06 Other | | 0.1466 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553819 -827.49116 -827.49116 1508.7495 -434.93256 455.92496 4505.2562 -827.49116 0 1553900 -827.5146 -827.5146 47.751938 9.3938073 208.82215 -74.960148 -827.5146 0 1554000 -827.51501 -827.51501 4.7320968 2.1447684 2.6173907 9.4341312 -827.51501 0 1554100 -827.51501 -827.51501 3.3558923 5.1031251 0.95318912 4.0113628 -827.51501 0 1554200 -827.51501 -827.51501 -0.084386992 -0.061723292 -0.073909063 -0.11752862 -827.51501 0 1554300 -827.51501 -827.51501 0.00022597312 -0.0011549912 -0.00016365876 0.0019965693 -827.51501 0 1554400 -827.51501 -827.51501 -5.8075111e-05 -5.6620056e-05 -7.8073437e-06 -0.00010979793 -827.51501 0 1554500 -827.51501 -827.51501 -2.715055e-07 -3.0281296e-07 -3.7614969e-07 -1.3555386e-07 -827.51501 0 1554600 -827.51501 -827.51501 6.810569e-08 6.7652841e-08 1.0395808e-07 3.2706146e-08 -827.51501 0 1554686 -827.51501 -827.51501 -2.5897217e-08 -1.3386722e-08 -3.2535228e-08 -3.17697e-08 -827.51501 0 Loop time of 1.2194 on 1 procs for 867 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.4911624 -827.51501376 -827.51501376 Force two-norm initial, final = 5.56141 5.66297e-11 Force max component initial, final = 5.28818 3.81977e-11 Final line search alpha, max atom move = 1 3.81977e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95384 | 0.95384 | 0.95384 | 0.0 | 78.22 Neigh | 0.11168 | 0.11168 | 0.11168 | 0.0 | 9.16 Comm | 0.045959 | 0.045959 | 0.045959 | 0.0 | 3.77 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.107 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554686 -827.04049 -827.04049 1993.1079 -515.04066 574.20899 5920.1553 -827.04049 0 1554700 -827.07212 -827.07212 -118.54812 433.55448 -371.0808 -418.11805 -827.07212 0 1554800 -827.07918 -827.07918 241.25899 -214.76228 600.46657 338.0727 -827.07918 0 1554900 -827.07953 -827.07953 -8.182714 -23.165545 4.8375779 -6.2201747 -827.07953 0 1555000 -827.07955 -827.07955 -2.2957212 -1.6184654 0.23032861 -5.4990268 -827.07955 0 1555100 -827.07955 -827.07955 0.58914443 0.32714762 0.91724829 0.52303738 -827.07955 0 1555200 -827.07955 -827.07955 0.30141461 0.15305694 0.40190561 0.34928128 -827.07955 0 1555300 -827.07955 -827.07955 0.21148965 0.24236272 0.25611724 0.13598898 -827.07955 0 1555400 -827.07955 -827.07955 0.099436262 -0.13127279 0.19878821 0.23079337 -827.07955 0 1555500 -827.07955 -827.07955 0.49940107 0.54077444 0.56284052 0.39458826 -827.07955 0 1555600 -827.07955 -827.07955 -0.0068960258 -0.010864749 -0.0011369039 -0.0086864247 -827.07955 0 1555700 -827.07955 -827.07955 0.0015877179 0.003105481 0.00056585163 0.0010918211 -827.07955 0 1555800 -827.07955 -827.07955 1.3124829e-07 1.6127551e-06 2.589182e-06 -3.8081922e-06 -827.07955 0 1555900 -827.07955 -827.07955 -2.1941491e-08 -2.4885741e-08 -1.4145035e-08 -2.6793698e-08 -827.07955 0 1555917 -827.07955 -827.07955 5.3906578e-08 1.6841402e-07 -5.1775253e-08 4.5080963e-08 -827.07955 0 Loop time of 1.72035 on 1 procs for 1231 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 = -827.040489484 -827.079551817 -827.079551817 Force two-norm initial, final = 7.29327 2.14726e-10 Force max component initial, final = 6.95099 1.97843e-10 Final line search alpha, max atom move = 1 1.97843e-10 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3527 | 1.3527 | 1.3527 | 0.0 | 78.63 Neigh | 0.14672 | 0.14672 | 0.14672 | 0.0 | 8.53 Comm | 0.065293 | 0.065293 | 0.065293 | 0.0 | 3.80 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.02 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.06 Other | | 0.1542 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 161 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555917 -826.5734 -826.5734 2148.5147 -607.51188 617.00334 6436.0527 -826.5734 0 1556000 -826.61759 -826.61759 71.671366 105.28677 144.97449 -35.247167 -826.61759 0 1556100 -826.61816 -826.61816 -6.7556505 -10.772132 -12.83265 3.3378307 -826.61816 0 1556200 -826.61819 -826.61819 -1.418118 -10.363816 6.0984001 0.011061782 -826.61819 0 1556300 -826.61819 -826.61819 -6.8846622 4.4249177 -9.4929717 -15.585933 -826.61819 0 1556400 -826.61819 -826.61819 0.51207251 -1.3044668 0.58500117 2.2556832 -826.61819 0 1556500 -826.61819 -826.61819 -0.063169318 0.011411589 -0.1299419 -0.070977644 -826.61819 0 1556600 -826.61819 -826.61819 0.054020468 0.098345574 0.10301706 -0.039301224 -826.61819 0 1556700 -826.61819 -826.61819 -0.011939186 -0.035762156 -0.044018703 0.043963302 -826.61819 0 1556800 -826.61819 -826.61819 -0.0040811183 0.0026025789 -0.0074876414 -0.0073582923 -826.61819 0 1556900 -826.61819 -826.61819 -0.0010441458 -0.0030144658 0.0012636987 -0.0013816701 -826.61819 0 1557000 -826.61819 -826.61819 -3.7594023e-06 -8.9415371e-05 7.9586906e-05 -1.449742e-06 -826.61819 0 1557100 -826.61819 -826.61819 4.1235782e-08 8.6012311e-08 2.4213465e-08 1.3481571e-08 -826.61819 0 1557127 -826.61819 -826.61819 1.2462222e-08 9.8201658e-08 -1.3901216e-08 -4.6913776e-08 -826.61819 0 Loop time of 1.75999 on 1 procs for 1210 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 = -826.573398638 -826.618188165 -826.618188165 Force two-norm initial, final = 7.9291 1.40152e-10 Force max component initial, final = 7.5596 1.15408e-10 Final line search alpha, max atom move = 1 1.15408e-10 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3453 | 1.3453 | 1.3453 | 0.0 | 76.44 Neigh | 0.19296 | 0.19296 | 0.19296 | 0.0 | 10.96 Comm | 0.067393 | 0.067393 | 0.067393 | 0.0 | 3.83 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0010281 | 0.0010281 | 0.0010281 | 0.0 | 0.06 Other | | 0.1531 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59617 ave 59617 max 59617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59617 Ave neighs/atom = 513.94 Neighbor list builds = 211 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557127 -826.87601 -826.87601 -1126.6543 -234.10301 174.56139 -3320.4213 -826.87601 0 1557200 -826.8899 -826.8899 -33.101071 -61.448809 -47.636918 9.782514 -826.8899 0 1557300 -826.89009 -826.89009 -24.542876 -37.042047 12.016555 -48.603137 -826.89009 0 1557400 -826.8901 -826.8901 -5.6229268 -7.1177116 -8.7296116 -1.0214573 -826.8901 0 1557500 -826.8901 -826.8901 0.30461471 -3.3682023 3.2428189 1.0392275 -826.8901 0 1557600 -826.8901 -826.8901 -0.037439779 0.2390363 -0.18771722 -0.16363842 -826.8901 0 1557700 -826.8901 -826.8901 -0.031094322 0.071078251 -0.10061836 -0.063742856 -826.8901 0 1557800 -826.8901 -826.8901 -0.057019042 0.053179295 -0.027917502 -0.19631892 -826.8901 0 1557827 -826.8901 -826.8901 -0.18219884 -0.3884742 -0.25341218 0.09528985 -826.8901 0 Loop time of 1.02707 on 1 procs for 700 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 = -826.87600564 -826.890100635 -826.890100635 Force two-norm initial, final = 4.06945 0.000564968 Force max component initial, final = 3.90171 0.00045637 Final line search alpha, max atom move = 1 0.00045637 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77476 | 0.77476 | 0.77476 | 0.0 | 75.43 Neigh | 0.12411 | 0.12411 | 0.12411 | 0.0 | 12.08 Comm | 0.039794 | 0.039794 | 0.039794 | 0.0 | 3.87 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.06 Other | | 0.08768 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 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 : 1557827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557827 -826.41857 -826.41857 2001.4533 -707.1394 685.81432 6025.6849 -826.41857 0 1557900 -826.45721 -826.45721 29.605199 -19.108595 32.399735 75.524457 -826.45721 0 1558000 -826.45792 -826.45792 -13.613287 -22.071929 -29.257796 10.489864 -826.45792 0 1558100 -826.45796 -826.45796 -11.541892 -20.960111 4.1625879 -17.828151 -826.45796 0 1558200 -826.45796 -826.45796 -1.5124987 0.042888523 -1.3833313 -3.1970532 -826.45796 0 1558300 -826.45796 -826.45796 -0.016238723 -0.075361862 -0.32883618 0.35548187 -826.45796 0 1558378 -826.45797 -826.45797 0.017160465 0.079019609 0.079599298 -0.10713751 -826.45797 0 Loop time of 0.909258 on 1 procs for 551 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 = -826.418570207 -826.457965001 -826.457965001 Force two-norm initial, final = 7.45259 0.000230092 Force max component initial, final = 7.07878 0.000125855 Final line search alpha, max atom move = 1 0.000125855 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61327 | 0.61327 | 0.61327 | 0.0 | 67.45 Neigh | 0.18929 | 0.18929 | 0.18929 | 0.0 | 20.82 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 4.10 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.05 Other | | 0.06884 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59585 ave 59585 max 59585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59585 Ave neighs/atom = 513.664 Neighbor list builds = 207 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558378 -826.02989 -826.02989 1855.7146 -643.24077 609.35392 5601.0307 -826.02989 0 1558400 -826.0602 -826.0602 33.484358 186.79683 -194.33525 107.99149 -826.0602 0 1558500 -826.06338 -826.06338 -57.379979 -80.655413 3.2977328 -94.782256 -826.06338 0 1558600 -826.06349 -826.06349 -2.7384204 -1.9628385 -1.2528081 -4.9996145 -826.06349 0 1558700 -826.0635 -826.0635 -1.4403496 -8.3079098 0.97049009 3.0163709 -826.0635 0 1558800 -826.0635 -826.0635 0.41844627 2.4965078 0.44848979 -1.6896588 -826.0635 0 1558900 -826.0635 -826.0635 0.092759626 0.51347796 0.12565105 -0.36085013 -826.0635 0 1559000 -826.0635 -826.0635 0.018048951 0.020290856 0.016442136 0.017413861 -826.0635 0 1559100 -826.0635 -826.0635 1.2715954e-06 -0.0001562159 4.0719476e-05 0.00011931121 -826.0635 0 1559200 -826.0635 -826.0635 2.0318338e-08 -1.0291613e-08 -6.3112938e-09 7.7557922e-08 -826.0635 0 1559258 -826.0635 -826.0635 2.7094485e-08 5.3264586e-08 1.0019372e-07 -7.2174847e-08 -826.0635 0 Loop time of 1.32278 on 1 procs for 880 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 = -826.029888872 -826.063501194 -826.063501194 Force two-norm initial, final = 6.91761 1.62652e-10 Force max component initial, final = 6.58257 1.17791e-10 Final line search alpha, max atom move = 1 1.17791e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97458 | 0.97458 | 0.97458 | 0.0 | 73.68 Neigh | 0.18721 | 0.18721 | 0.18721 | 0.0 | 14.15 Comm | 0.05137 | 0.05137 | 0.05137 | 0.0 | 3.88 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.1087 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59545 ave 59545 max 59545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59545 Ave neighs/atom = 513.319 Neighbor list builds = 205 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559258 -825.69739 -825.69739 1610.3526 -559.31962 509.4938 4880.8837 -825.69739 0 1559300 -825.72181 -825.72181 71.482762 56.436392 72.025874 85.98602 -825.72181 0 1559400 -825.72287 -825.72287 -12.694585 -32.962771 -27.500465 22.37948 -825.72287 0 1559500 -825.72288 -825.72288 -1.2527857 -10.672575 -2.4705752 9.3847926 -825.72288 0 1559600 -825.72288 -825.72288 0.70485302 0.50702025 1.517995 0.089543825 -825.72288 0 1559700 -825.72288 -825.72288 -0.23337586 -0.025316124 -0.22069205 -0.45411939 -825.72288 0 1559800 -825.72288 -825.72288 -0.0022400716 0.012162967 -0.019137387 0.00025420503 -825.72288 0 1559900 -825.72288 -825.72288 -0.00028658529 -0.00064895356 -0.00072871315 0.00051791085 -825.72288 0 1560000 -825.72288 -825.72288 -2.5097817e-06 -6.8228452e-07 1.9039763e-06 -8.7510368e-06 -825.72288 0 1560034 -825.72288 -825.72288 -6.0061442e-07 -1.0830514e-06 -3.4000806e-07 -3.7878382e-07 -825.72288 0 Loop time of 1.18611 on 1 procs for 776 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 = -825.697385141 -825.722878794 -825.722878794 Force two-norm initial, final = 6.02277 1.42106e-09 Force max component initial, final = 5.7384 1.27384e-09 Final line search alpha, max atom move = 1 1.27384e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90008 | 0.90008 | 0.90008 | 0.0 | 75.88 Neigh | 0.1451 | 0.1451 | 0.1451 | 0.0 | 12.23 Comm | 0.0442 | 0.0442 | 0.0442 | 0.0 | 3.73 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.09588 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59505 ave 59505 max 59505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59505 Ave neighs/atom = 512.974 Neighbor list builds = 159 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560034 -825.42726 -825.42726 1315.2932 -466.50961 410.59019 4001.799 -825.42726 0 1560100 -825.44386 -825.44386 -267.85386 -246.7342 -156.70032 -400.12707 -825.44386 0 1560200 -825.44452 -825.44452 -2.7524793 -2.0121649 -13.732304 7.4870307 -825.44452 0 1560300 -825.44452 -825.44452 -1.3622995 -0.32808939 0.77400487 -4.5328139 -825.44452 0 1560400 -825.44453 -825.44453 -0.077776039 -0.046893687 -0.10638016 -0.080054274 -825.44453 0 1560500 -825.44453 -825.44453 -0.063363745 -0.033738666 -0.096482531 -0.059870039 -825.44453 0 1560600 -825.44453 -825.44453 -0.0048419837 -0.0083921566 -0.0020872235 -0.0040465709 -825.44453 0 1560700 -825.44453 -825.44453 -0.018098397 -0.036707877 -0.0069245435 -0.01066277 -825.44453 0 1560800 -825.44453 -825.44453 0.00010839015 0.0010890163 0.00088345376 -0.0016472996 -825.44453 0 1560883 -825.44453 -825.44453 -7.6760904e-08 -1.263154e-06 -7.1767827e-07 1.7505495e-06 -825.44453 0 Loop time of 1.21852 on 1 procs for 849 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 = -825.427259113 -825.444525624 -825.444525624 Force two-norm initial, final = 4.93716 2.7072e-09 Force max component initial, final = 4.70647 2.05878e-09 Final line search alpha, max atom move = 1 2.05878e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94144 | 0.94144 | 0.94144 | 0.0 | 77.26 Neigh | 0.12512 | 0.12512 | 0.12512 | 0.0 | 10.27 Comm | 0.045781 | 0.045781 | 0.045781 | 0.0 | 3.76 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.1053 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560883 -825.2209 -825.2209 999.06453 -373.9441 306.52715 3064.6105 -825.2209 0 1560900 -825.22989 -825.22989 121.96247 241.12058 74.137889 50.628935 -825.22989 0 1561000 -825.23107 -825.23107 -59.756848 -113.43278 -67.27642 1.4386571 -825.23107 0 1561100 -825.23113 -825.23113 2.6485659 -2.1349097 5.7084892 4.3721181 -825.23113 0 1561200 -825.23114 -825.23114 -0.088219018 -0.0043294135 -0.27014747 0.0098198303 -825.23114 0 1561300 -825.23114 -825.23114 -0.11543111 -0.35182284 0.9663269 -0.96079739 -825.23114 0 1561400 -825.23114 -825.23114 0.030892562 -0.092206406 0.13805791 0.04682618 -825.23114 0 1561500 -825.23114 -825.23114 0.0068370109 -0.043722151 0.064032104 0.00020108024 -825.23114 0 1561600 -825.23114 -825.23114 0.00046894211 0.0036825892 0.004171221 -0.0064469839 -825.23114 0 1561700 -825.23114 -825.23114 1.4706135e-05 -0.00034270426 6.4755393e-05 0.00032206727 -825.23114 0 1561800 -825.23114 -825.23114 -1.5488394e-07 4.6988189e-07 -3.9537728e-07 -5.3915643e-07 -825.23114 0 1561886 -825.23114 -825.23114 -2.0848329e-07 -7.9173917e-08 -4.6357147e-07 -8.2704482e-08 -825.23114 0 Loop time of 1.88101 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 = -825.220904065 -825.231135614 -825.231135614 Force two-norm initial, final = 3.78138 5.63644e-10 Force max component initial, final = 3.60528 5.45468e-10 Final line search alpha, max atom move = 1 5.45468e-10 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5582 | 1.5582 | 1.5582 | 0.0 | 82.84 Neigh | 0.14391 | 0.14391 | 0.14391 | 0.0 | 7.65 Comm | 0.053942 | 0.053942 | 0.053942 | 0.0 | 2.87 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.05 Other | | 0.1239 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 158 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561886 -825.07888 -825.07888 697.04381 -282.54499 219.40927 2154.2671 -825.07888 0 1561900 -825.08286 -825.08286 76.74728 178.84863 162.51631 -111.12311 -825.08286 0 1562000 -825.08383 -825.08383 40.06818 58.35194 27.004721 34.847877 -825.08383 0 1562100 -825.08385 -825.08385 1.5817785 -4.6958134 2.2473651 7.1937838 -825.08385 0 1562200 -825.08385 -825.08385 -0.73665874 -0.20158546 -1.6856348 -0.32275595 -825.08385 0 1562300 -825.08385 -825.08385 -0.19350502 -0.19483196 -0.42698097 0.041297871 -825.08385 0 1562400 -825.08385 -825.08385 -0.0008388357 -0.0013579658 0.0004166 -0.0015751412 -825.08385 0 1562500 -825.08385 -825.08385 -0.0094711357 -0.014693933 -0.0064886675 -0.007230807 -825.08385 0 1562600 -825.08385 -825.08385 -5.154413e-07 -0.00058293814 0.00016477735 0.00041661446 -825.08385 0 1562662 -825.08385 -825.08385 2.6679658e-07 1.0266075e-07 1.0728734e-07 5.9044166e-07 -825.08385 0 Loop time of 1.1098 on 1 procs for 776 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 = -825.078880646 -825.083849205 -825.083849205 Force two-norm initial, final = 2.6576 9.43598e-10 Force max component initial, final = 2.5349 6.94762e-10 Final line search alpha, max atom move = 1 6.94762e-10 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85739 | 0.85739 | 0.85739 | 0.0 | 77.26 Neigh | 0.11382 | 0.11382 | 0.11382 | 0.0 | 10.26 Comm | 0.041965 | 0.041965 | 0.041965 | 0.0 | 3.78 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.06 Other | | 0.0958 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59418 ave 59418 max 59418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59418 Ave neighs/atom = 512.224 Neighbor list builds = 124 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 : 1562662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562662 -825.00082 -825.00082 388.12999 -119.40418 114.91591 1168.8782 -825.00082 0 1562700 -825.00223 -825.00223 -36.202355 -164.60898 57.77532 -1.7734073 -825.00223 0 1562800 -825.00234 -825.00234 -7.0671843 -13.175621 -0.41040627 -7.6155255 -825.00234 0 1562900 -825.00234 -825.00234 -2.8465117 -0.12353255 -5.4120343 -3.0039684 -825.00234 0 1563000 -825.00234 -825.00234 0.089754919 0.14369288 0.079290602 0.04628128 -825.00234 0 1563100 -825.00234 -825.00234 -0.0081560778 -0.029219014 0.004355197 0.00039558393 -825.00234 0 1563186 -825.00234 -825.00234 -0.017637847 -0.018982734 -0.0047371901 -0.029193616 -825.00234 0 Loop time of 0.753507 on 1 procs for 524 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 = -825.000818561 -825.002342163 -825.002342163 Force two-norm initial, final = 1.43837 4.15434e-05 Force max component initial, final = 1.37562 3.43573e-05 Final line search alpha, max atom move = 1 3.43573e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57828 | 0.57828 | 0.57828 | 0.0 | 76.75 Neigh | 0.080752 | 0.080752 | 0.080752 | 0.0 | 10.72 Comm | 0.028807 | 0.028807 | 0.028807 | 0.0 | 3.82 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.06 Other | | 0.06511 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 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 : 1563186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563186 -824.98606 -824.98606 80.945536 -31.258326 35.257864 238.83707 -824.98606 0 1563200 -824.98611 -824.98611 3.4187945 9.8197155 -14.812157 15.248824 -824.98611 0 1563300 -824.98612 -824.98612 0.82464306 0.0050118879 1.1025562 1.3663612 -824.98612 0 1563400 -824.98612 -824.98612 0.020187699 0.046998216 -0.21525346 0.22881834 -824.98612 0 1563500 -824.98612 -824.98612 0.015824622 0.015414613 0.01374673 0.018312523 -824.98612 0 1563600 -824.98612 -824.98612 0.00019150277 0.00032872548 4.576351e-05 0.00020001932 -824.98612 0 1563678 -824.98612 -824.98612 3.9830672e-07 7.3554439e-07 2.1127538e-07 2.4810039e-07 -824.98612 0 Loop time of 0.66177 on 1 procs for 492 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 = -824.986058016 -824.986121654 -824.986121654 Force two-norm initial, final = 0.296146 9.68872e-10 Force max component initial, final = 0.281107 8.6574e-10 Final line search alpha, max atom move = 1 8.6574e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54651 | 0.54651 | 0.54651 | 0.0 | 82.58 Neigh | 0.029329 | 0.029329 | 0.029329 | 0.0 | 4.43 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 3.63 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.07 Other | | 0.06133 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59445 ave 59445 max 59445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59445 Ave neighs/atom = 512.457 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 : 1563678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563678 -825.03467 -825.03467 -230.06824 77.754642 -70.257418 -697.70195 -825.03467 0 1563700 -825.03514 -825.03514 7.6963339 17.25262 5.2611843 0.57519757 -825.03514 0 1563800 -825.03521 -825.03521 -1.7045335 -7.2503472 5.372708 -3.2359613 -825.03521 0 1563900 -825.03521 -825.03521 0.49796406 2.0001729 -0.83858589 0.33230523 -825.03521 0 1564000 -825.03521 -825.03521 -1.2478129 0.0040549533 -1.721315 -2.0261785 -825.03521 0 1564100 -825.03521 -825.03521 0.0051035054 0.086426696 -0.091860505 0.020744325 -825.03521 0 1564200 -825.03521 -825.03521 -0.0055754066 -0.010081008 -0.015970545 0.0093253336 -825.03521 0 1564282 -825.03521 -825.03521 -0.00438417 -0.00022947889 -0.0035704524 -0.0093525787 -825.03521 0 Loop time of 0.854061 on 1 procs for 604 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 = -825.034674639 -825.035214044 -825.035214044 Force two-norm initial, final = 0.857721 1.80701e-05 Force max component initial, final = 0.821198 1.1008e-05 Final line search alpha, max atom move = 1 1.1008e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67198 | 0.67198 | 0.67198 | 0.0 | 78.68 Neigh | 0.075086 | 0.075086 | 0.075086 | 0.0 | 8.79 Comm | 0.031816 | 0.031816 | 0.031816 | 0.0 | 3.73 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.06 Other | | 0.07454 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59469 ave 59469 max 59469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59469 Ave neighs/atom = 512.664 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 : 1564282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564282 -825.14707 -825.14707 -493.60761 229.0416 -156.50854 -1553.3559 -825.14707 0 1564300 -825.14952 -825.14952 -264.08132 -175.19664 -343.11323 -273.93409 -825.14952 0 1564400 -825.1499 -825.1499 -12.408507 -24.185215 9.8722122 -22.912517 -825.1499 0 1564500 -825.1499 -825.1499 -0.63295811 5.2450085 1.70023 -8.8441128 -825.1499 0 1564600 -825.1499 -825.1499 1.3521812 2.9061415 -0.22526609 1.375668 -825.1499 0 1564700 -825.1499 -825.1499 0.0045481793 0.020908233 -0.033916647 0.026652952 -825.1499 0 1564800 -825.1499 -825.1499 0.00038057032 0.00074663987 0.0030421457 -0.0026470746 -825.1499 0 1564900 -825.1499 -825.1499 -0.00025896323 -0.00036091043 0.00024657447 -0.00066255373 -825.1499 0 1565000 -825.1499 -825.1499 -1.6934622e-06 -5.5829358e-06 -3.1417662e-06 3.6443154e-06 -825.1499 0 1565099 -825.1499 -825.1499 4.3392124e-09 1.6709182e-08 7.5843518e-09 -1.1275896e-08 -825.1499 0 Loop time of 1.17105 on 1 procs for 817 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 = -825.147066441 -825.149904607 -825.149904607 Force two-norm initial, final = 1.92171 3.22707e-11 Force max component initial, final = 1.8282 1.96629e-11 Final line search alpha, max atom move = 1 1.96629e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90578 | 0.90578 | 0.90578 | 0.0 | 77.35 Neigh | 0.11973 | 0.11973 | 0.11973 | 0.0 | 10.22 Comm | 0.044084 | 0.044084 | 0.044084 | 0.0 | 3.76 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.06 Other | | 0.1006 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 Neighbor list builds = 131 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 : 1565099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565099 -825.32324 -825.32324 -804.59375 285.8775 -242.00418 -2457.6546 -825.32324 0 1565100 -825.32359 -825.32359 370.90254 630.75566 441.24499 40.706981 -825.32359 0 1565200 -825.33023 -825.33023 -16.930165 -6.8693995 -3.7326845 -40.18841 -825.33023 0 1565300 -825.33028 -825.33028 -2.9605389 -2.5528662 1.2338694 -7.56262 -825.33028 0 1565400 -825.33028 -825.33028 -0.3125619 -1.5231388 -1.657034 2.2424872 -825.33028 0 1565500 -825.33028 -825.33028 0.14202318 0.24817312 0.27180517 -0.09390876 -825.33028 0 1565600 -825.33028 -825.33028 -0.0032141094 -0.0085389565 0.024861892 -0.025965264 -825.33028 0 1565627 -825.33028 -825.33028 -0.0091945413 0.015367028 0.0077772173 -0.050727869 -825.33028 0 Loop time of 0.82219 on 1 procs for 528 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 = -825.323240258 -825.330282922 -825.330282922 Force two-norm initial, final = 3.02485 9.38927e-05 Force max component initial, final = 2.89216 5.96966e-05 Final line search alpha, max atom move = 1 5.96966e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58951 | 0.58951 | 0.58951 | 0.0 | 71.70 Neigh | 0.13401 | 0.13401 | 0.13401 | 0.0 | 16.30 Comm | 0.032514 | 0.032514 | 0.032514 | 0.0 | 3.95 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.06 Other | | 0.06554 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565627 -825.56354 -825.56354 -1047.5094 379.76257 -317.70771 -3204.5831 -825.56354 0 1565700 -825.57598 -825.57598 -97.749567 -141.46013 -64.354271 -87.434295 -825.57598 0 1565800 -825.57615 -825.57615 4.4614275 6.905342 1.7228729 4.7560677 -825.57615 0 1565900 -825.57617 -825.57617 -0.45863748 0.060661555 -1.1663373 -0.27023673 -825.57617 0 1566000 -825.57617 -825.57617 -0.64625777 -0.58116112 -1.2922699 -0.065342331 -825.57617 0 1566100 -825.57617 -825.57617 -0.19263868 -0.37456128 0.10686834 -0.31022309 -825.57617 0 1566200 -825.57617 -825.57617 0.094179594 -0.032013142 0.15284648 0.16170545 -825.57617 0 1566300 -825.57617 -825.57617 -0.040314443 -0.056048075 0.022438972 -0.087334225 -825.57617 0 1566331 -825.57617 -825.57617 -0.0053960689 0.066525014 -0.13934659 0.056633365 -825.57617 0 Loop time of 1.18349 on 1 procs for 704 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 = -825.563541449 -825.576168134 -825.576168134 Force two-norm initial, final = 3.95169 0.000195662 Force max component initial, final = 3.7704 0.000163912 Final line search alpha, max atom move = 1 0.000163912 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90476 | 0.90476 | 0.90476 | 0.0 | 76.45 Neigh | 0.14989 | 0.14989 | 0.14989 | 0.0 | 12.66 Comm | 0.040916 | 0.040916 | 0.040916 | 0.0 | 3.46 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.05 Other | | 0.08713 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566331 -825.8669 -825.8669 -1284.0484 468.32923 -387.133 -3933.3413 -825.8669 0 1566400 -825.88608 -825.88608 92.009015 9.1464711 156.80198 110.07859 -825.88608 0 1566500 -825.88639 -825.88639 -4.9851901 -5.0229051 -6.9058485 -3.0268167 -825.88639 0 1566600 -825.8864 -825.8864 1.5154992 1.0886707 3.3205823 0.13724468 -825.8864 0 1566700 -825.8864 -825.8864 3.1686685 0.37363012 4.0411691 5.0912062 -825.8864 0 1566800 -825.8864 -825.8864 0.096281973 0.26744136 0.15187711 -0.13047255 -825.8864 0 1566900 -825.8864 -825.8864 0.11828112 -0.14451558 0.10617986 0.39317908 -825.8864 0 1567000 -825.8864 -825.8864 0.082196224 0.00031498072 -0.10081213 0.34708582 -825.8864 0 1567100 -825.8864 -825.8864 -0.16589119 -0.24026088 -0.075527403 -0.18188528 -825.8864 0 1567200 -825.8864 -825.8864 -3.5073772e-06 0.00028885769 -0.00048549036 0.00018611054 -825.8864 0 1567300 -825.8864 -825.8864 6.2929841e-07 1.4660557e-06 5.053761e-06 -4.6319215e-06 -825.8864 0 1567397 -825.8864 -825.8864 1.44868e-08 9.3091311e-08 -7.2421062e-08 2.2790152e-08 -825.8864 0 Loop time of 1.50305 on 1 procs for 1066 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 = -825.866895163 -825.88639816 -825.88639816 Force two-norm initial, final = 4.85207 1.43431e-10 Force max component initial, final = 4.62664 1.0946e-10 Final line search alpha, max atom move = 1 1.0946e-10 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 79.09 Neigh | 0.12611 | 0.12611 | 0.12611 | 0.0 | 8.39 Comm | 0.055554 | 0.055554 | 0.055554 | 0.0 | 3.70 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.06 Other | | 0.1315 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 Neighbor list builds = 138 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567397 -826.22868 -826.22868 -1494.3931 524.70434 -457.95265 -4549.9311 -826.22868 0 1567400 -826.23224 -826.23224 469.34972 -3012.2007 -114.3412 4534.5911 -826.23224 0 1567500 -826.25526 -826.25526 186.87875 229.53696 148.97151 182.12778 -826.25526 0 1567600 -826.25544 -826.25544 -11.652947 -14.058217 -19.023268 -1.877357 -826.25544 0 1567700 -826.25544 -826.25544 0.98079655 1.1090694 1.2047573 0.628563 -826.25544 0 1567800 -826.25544 -826.25544 -0.062969693 -0.020608231 -0.076210309 -0.09209054 -826.25544 0 1567900 -826.25544 -826.25544 -0.00020146037 -4.5120696e-05 -0.00077142906 0.00021216865 -826.25544 0 1568000 -826.25544 -826.25544 -1.2709838e-06 4.7040243e-07 -1.9107176e-06 -2.3726364e-06 -826.25544 0 1568100 -826.25544 -826.25544 2.3310031e-08 -2.0402152e-07 2.2274411e-07 5.1207504e-08 -826.25544 0 1568139 -826.25544 -826.25544 1.2780898e-08 -7.879132e-08 4.4952623e-08 7.218139e-08 -826.25544 0 Loop time of 1.14098 on 1 procs for 742 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 = -826.228680962 -826.255442581 -826.255442581 Force two-norm initial, final = 5.61416 1.37075e-10 Force max component initial, final = 5.35025 9.26106e-11 Final line search alpha, max atom move = 1 9.26106e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85022 | 0.85022 | 0.85022 | 0.0 | 74.52 Neigh | 0.15435 | 0.15435 | 0.15435 | 0.0 | 13.53 Comm | 0.04316 | 0.04316 | 0.04316 | 0.0 | 3.78 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.06 Other | | 0.09245 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 168 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568139 -826.63824 -826.63824 -1684.0928 554.67931 -526.85346 -5080.1043 -826.63824 0 1568200 -826.6704 -826.6704 -0.13061404 -74.358139 -22.874951 96.841248 -826.6704 0 1568300 -826.67157 -826.67157 31.194438 60.475148 16.807677 16.300489 -826.67157 0 1568400 -826.67159 -826.67159 -2.2777294 1.0262414 -1.864299 -5.9951307 -826.67159 0 1568500 -826.6716 -826.6716 0.15155503 0.40997821 0.27608269 -0.23139579 -826.6716 0 1568600 -826.6716 -826.6716 -0.051200642 -0.47131257 -0.47890824 0.79661888 -826.6716 0 1568700 -826.6716 -826.6716 -0.0062358427 0.0081735319 0.019562129 -0.046443189 -826.6716 0 1568800 -826.6716 -826.6716 -0.00047058722 0.0019625715 -0.0016785243 -0.0016958088 -826.6716 0 1568900 -826.6716 -826.6716 -7.8842786e-06 0.00032743028 -0.00036304562 1.1962504e-05 -826.6716 0 1568998 -826.6716 -826.6716 1.6199246e-08 4.2044667e-08 2.9087014e-08 -2.2533943e-08 -826.6716 0 Loop time of 1.27262 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 = -826.638243073 -826.671595767 -826.671595767 Force two-norm initial, final = 6.26208 1.08348e-10 Force max component initial, final = 5.97154 4.93981e-11 Final line search alpha, max atom move = 1 4.93981e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95519 | 0.95519 | 0.95519 | 0.0 | 75.06 Neigh | 0.15955 | 0.15955 | 0.15955 | 0.0 | 12.54 Comm | 0.049272 | 0.049272 | 0.049272 | 0.0 | 3.87 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.06 Other | | 0.1077 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 174 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1568998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568998 -827.07509 -827.07509 -1759.1863 558.31126 -606.41741 -5229.4526 -827.07509 0 1569000 -827.07712 -827.07712 -791.24944 -1268.422 -1102.0991 -3.2272143 -827.07712 0 1569100 -827.11103 -827.11103 53.856647 4.4039509 95.156963 62.009028 -827.11103 0 1569200 -827.1114 -827.1114 2.6446336 1.1033576 2.496898 4.3336452 -827.1114 0 1569300 -827.11141 -827.11141 -1.459359 -0.80168824 -0.20741683 -3.368972 -827.11141 0 1569400 -827.11141 -827.11141 -0.1210263 0.27013673 -2.6995329 2.0663172 -827.11141 0 1569500 -827.11141 -827.11141 -0.13820626 -0.19534937 0.053797164 -0.27306658 -827.11141 0 1569600 -827.11141 -827.11141 -0.00080151568 -0.00077042973 -0.0026300435 0.00099592625 -827.11141 0 1569700 -827.11141 -827.11141 -3.7367008e-05 -4.3900983e-05 -2.3913233e-05 -4.4286808e-05 -827.11141 0 1569800 -827.11141 -827.11141 1.0028357e-08 7.8277138e-09 2.3114566e-08 -8.5720702e-10 -827.11141 0 1569832 -827.11141 -827.11141 -5.8490421e-09 -6.9015726e-10 -5.7996205e-09 -1.1057349e-08 -827.11141 0 Loop time of 1.28135 on 1 procs for 834 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 = -827.07509252 -827.111412987 -827.111412987 Force two-norm initial, final = 6.45738 1.95108e-11 Force max component initial, final = 6.14467 1.29932e-11 Final line search alpha, max atom move = 1 1.29932e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94094 | 0.94094 | 0.94094 | 0.0 | 73.43 Neigh | 0.18489 | 0.18489 | 0.18489 | 0.0 | 14.43 Comm | 0.049812 | 0.049812 | 0.049812 | 0.0 | 3.89 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.06 Other | | 0.1048 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 201 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569832 -827.50037 -827.50037 -1670.9121 550.23473 -627.12477 -4935.8463 -827.50037 0 1569900 -827.53262 -827.53262 -21.847499 -28.543708 9.3794394 -46.378228 -827.53262 0 1570000 -827.53325 -827.53325 -6.9081606 -17.078461 -2.7548674 -0.89115375 -827.53325 0 1570100 -827.53329 -827.53329 -4.7090295 -3.591246 -6.5894337 -3.9464088 -827.53329 0 1570200 -827.5333 -827.5333 2.2979802 3.5418032 -5.0104968 8.3626342 -827.5333 0 1570300 -827.5333 -827.5333 0.19941438 0.13841842 0.30195978 0.15786494 -827.5333 0 1570400 -827.5333 -827.5333 0.099446489 0.11813027 0.16623093 0.01397827 -827.5333 0 1570424 -827.5333 -827.5333 0.10475946 0.1540986 0.15535535 0.004824437 -827.5333 0 Loop time of 0.983485 on 1 procs for 592 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 = -827.500372077 -827.533297711 -827.533297711 Force two-norm initial, final = 6.1092 0.00036995 Force max component initial, final = 5.79735 0.000182418 Final line search alpha, max atom move = 1 0.000182418 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66252 | 0.66252 | 0.66252 | 0.0 | 67.36 Neigh | 0.20659 | 0.20659 | 0.20659 | 0.0 | 21.01 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 4.06 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.05 Other | | 0.07378 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 224 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570424 -827.8544 -827.8544 -1387.8723 478.94733 -581.22638 -4061.3378 -827.8544 0 1570500 -827.87571 -827.87571 -28.93356 -11.120263 -23.250844 -52.429571 -827.87571 0 1570600 -827.8763 -827.8763 2.0688292 1.0180752 -1.9896789 7.1780914 -827.8763 0 1570700 -827.8763 -827.8763 -0.95235771 3.4406842 -8.7665968 2.4688394 -827.8763 0 1570800 -827.8763 -827.8763 -0.054814188 -0.22131995 0.17343758 -0.11656019 -827.8763 0 1570900 -827.8763 -827.8763 0.055008902 0.075278335 0.23162021 -0.14187184 -827.8763 0 1571000 -827.8763 -827.8763 0.00032092657 -0.00083391523 0.0027087266 -0.00091203163 -827.8763 0 1571100 -827.8763 -827.8763 3.128969e-05 4.9239026e-05 8.4032638e-05 -3.9402594e-05 -827.8763 0 1571200 -827.8763 -827.8763 -2.0940302e-07 -2.5132973e-07 -3.5442705e-07 -2.2452274e-08 -827.8763 0 1571289 -827.8763 -827.8763 -7.0161781e-09 9.2369942e-09 1.2701696e-08 -4.2987224e-08 -827.8763 0 Loop time of 1.2688 on 1 procs for 865 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 = -827.854396243 -827.876300431 -827.876300431 Force two-norm initial, final = 5.03784 5.42689e-11 Force max component initial, final = 4.76844 5.04748e-11 Final line search alpha, max atom move = 1 5.04748e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97188 | 0.97188 | 0.97188 | 0.0 | 76.60 Neigh | 0.14051 | 0.14051 | 0.14051 | 0.0 | 11.07 Comm | 0.048581 | 0.048581 | 0.048581 | 0.0 | 3.83 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.1069 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 153 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571289 -828.06125 -828.06125 -752.92967 429.36481 -428.39879 -2259.755 -828.06125 0 1571300 -828.06689 -828.06689 78.781053 -88.817308 35.444233 289.71623 -828.06689 0 1571400 -828.06808 -828.06808 -225.9139 -348.33916 -72.855144 -256.54738 -828.06808 0 1571500 -828.06816 -828.06816 -10.063216 6.8489258 -3.8905138 -33.148059 -828.06816 0 1571600 -828.06817 -828.06817 2.7953769 -0.43087858 5.448498 3.3685112 -828.06817 0 1571700 -828.06817 -828.06817 -1.448282 -1.2690986 -2.1544277 -0.92131985 -828.06817 0 1571800 -828.06817 -828.06817 0.34080646 0.80005967 0.0084098342 0.21394988 -828.06817 0 1571900 -828.06817 -828.06817 -0.038383999 0.072158487 -0.088863933 -0.098446551 -828.06817 0 1572000 -828.06817 -828.06817 -0.0012904576 0.0081628911 -0.0093442671 -0.0026899968 -828.06817 0 1572100 -828.06817 -828.06817 -9.5184314e-06 -9.8700538e-06 -7.8248632e-07 -1.7902754e-05 -828.06817 0 1572147 -828.06817 -828.06817 5.5068053e-07 2.9489882e-07 5.3084183e-07 8.2630093e-07 -828.06817 0 Loop time of 1.3363 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 = -828.061248739 -828.0681678 -828.0681678 Force two-norm initial, final = 2.85573 2.64902e-09 Force max component initial, final = 2.65241 9.69923e-10 Final line search alpha, max atom move = 1 9.69923e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98931 | 0.98931 | 0.98931 | 0.0 | 74.03 Neigh | 0.18899 | 0.18899 | 0.18899 | 0.0 | 14.14 Comm | 0.050608 | 0.050608 | 0.050608 | 0.0 | 3.79 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.05 Other | | 0.1065 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 204 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572147 -828.05426 -828.05426 63.224627 267.19397 -225.83096 148.31087 -828.05426 0 1572200 -828.0543 -828.0543 -2.0306259 26.655934 -15.959564 -16.788248 -828.0543 0 1572300 -828.0543 -828.0543 0.051740821 0.14273764 -0.24284432 0.25532915 -828.0543 0 1572400 -828.0543 -828.0543 -9.6636656e-05 0.0050220435 0.0014794771 -0.0067914306 -828.0543 0 1572500 -828.0543 -828.0543 2.6826005e-05 -0.0010252669 -0.00095007361 0.0020558185 -828.0543 0 1572600 -828.0543 -828.0543 -8.0043475e-07 -1.2606622e-06 -7.7424165e-07 -3.6640037e-07 -828.0543 0 1572700 -828.0543 -828.0543 -4.294837e-08 -4.7931614e-09 -8.738305e-08 -3.6668899e-08 -828.0543 0 1572797 -828.0543 -828.0543 2.5454601e-09 1.2120502e-08 1.806079e-09 -6.2902008e-09 -828.0543 0 Loop time of 0.8696 on 1 procs for 650 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 = -828.054260458 -828.054296347 -828.054296347 Force two-norm initial, final = 0.448765 2.01929e-11 Force max component initial, final = 0.313573 1.42241e-11 Final line search alpha, max atom move = 1 1.42241e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73256 | 0.73256 | 0.73256 | 0.0 | 84.24 Neigh | 0.02572 | 0.02572 | 0.02572 | 0.0 | 2.96 Comm | 0.03062 | 0.03062 | 0.03062 | 0.0 | 3.52 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.06 Other | | 0.08004 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 1572797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572797 -827.82074 -827.82074 989.23335 107.9512 28.176401 2831.5725 -827.82074 0 1572800 -827.82188 -827.82188 1198.1772 593.40368 486.33611 2514.7919 -827.82188 0 1572900 -827.83034 -827.83034 -25.871733 28.493961 -66.11203 -39.99713 -827.83034 0 1573000 -827.83037 -827.83037 -1.6879669 -9.8458249 3.5728064 1.2091178 -827.83037 0 1573100 -827.83037 -827.83037 1.7799367 1.1635474 0.49863549 3.6776273 -827.83037 0 1573200 -827.83038 -827.83038 -0.15017799 0.63325063 -0.72056835 -0.36321624 -827.83038 0 1573300 -827.83038 -827.83038 0.039318245 0.0094365995 -0.059087055 0.16760519 -827.83038 0 1573400 -827.83038 -827.83038 0.054483325 0.18458856 -0.078556818 0.057418234 -827.83038 0 1573500 -827.83038 -827.83038 0.017794749 0.24510192 -0.33870379 0.14698612 -827.83038 0 1573600 -827.83038 -827.83038 -0.0013552183 -0.0081653444 0.0064114398 -0.0023117504 -827.83038 0 1573700 -827.83038 -827.83038 0.001532155 0.0019674513 0.0015160364 0.0011129773 -827.83038 0 1573800 -827.83038 -827.83038 -2.9111435e-06 -4.7647675e-05 1.7472531e-05 2.1441713e-05 -827.83038 0 1573900 -827.83038 -827.83038 -5.5386672e-08 -1.0442941e-05 -1.1366374e-05 2.1643155e-05 -827.83038 0 1574000 -827.83038 -827.83038 7.7731945e-09 1.5208752e-07 -8.5253965e-08 -4.3513966e-08 -827.83038 0 1574015 -827.83038 -827.83038 4.9759169e-08 3.0352812e-08 4.7953828e-08 7.0970867e-08 -827.83038 0 Loop time of 1.70902 on 1 procs for 1218 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 = -827.820739724 -827.830375321 -827.830375321 Force two-norm initial, final = 3.46507 1.16566e-10 Force max component initial, final = 3.32311 8.32872e-11 Final line search alpha, max atom move = 1 8.32872e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3669 | 1.3669 | 1.3669 | 0.0 | 79.98 Neigh | 0.12857 | 0.12857 | 0.12857 | 0.0 | 7.52 Comm | 0.062396 | 0.062396 | 0.062396 | 0.0 | 3.65 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.06 Other | | 0.1499 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574015 -827.41633 -827.41633 1713.387 -152.0666 240.88314 5051.3446 -827.41633 0 1574100 -827.4454 -827.4454 230.73253 165.47707 177.37406 349.34644 -827.4454 0 1574200 -827.44581 -827.44581 -9.6605113 6.7612235 -10.282505 -25.460252 -827.44581 0 1574300 -827.44582 -827.44582 0.65285727 0.50695326 1.3162686 0.13534995 -827.44582 0 1574400 -827.44582 -827.44582 -3.4063644 -4.1488903 -1.3183517 -4.7518512 -827.44582 0 1574500 -827.44582 -827.44582 0.12259132 0.012719648 0.68513283 -0.33007851 -827.44582 0 1574600 -827.44582 -827.44582 0.0053683516 0.012044877 -0.044384039 0.048444217 -827.44582 0 1574700 -827.44582 -827.44582 -0.12265664 0.0018200865 -0.1554685 -0.21432151 -827.44582 0 1574800 -827.44582 -827.44582 0.00027185996 -0.0001086514 0.00087860006 4.5631229e-05 -827.44582 0 1574900 -827.44582 -827.44582 -1.5459147e-07 -2.7963652e-07 -3.1701486e-07 1.3287697e-07 -827.44582 0 1574961 -827.44582 -827.44582 -1.0446774e-07 2.6273449e-07 -1.6842694e-07 -4.0771078e-07 -827.44582 0 Loop time of 1.38161 on 1 procs for 946 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 = -827.416332544 -827.445819655 -827.445819655 Force two-norm initial, final = 6.18806 6.76258e-10 Force max component initial, final = 5.92932 4.7854e-10 Final line search alpha, max atom move = 1 4.7854e-10 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0638 | 1.0638 | 1.0638 | 0.0 | 77.00 Neigh | 0.14702 | 0.14702 | 0.14702 | 0.0 | 10.64 Comm | 0.051886 | 0.051886 | 0.051886 | 0.0 | 3.76 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.07 Other | | 0.1177 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 159 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 : 1574961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574961 -826.92784 -826.92784 2177.0584 -318.99525 377.47131 6472.6992 -826.92784 0 1575000 -826.97114 -826.97114 47.443189 52.667829 15.418725 74.243014 -826.97114 0 1575100 -826.97381 -826.97381 10.214214 2.1971465 19.027647 9.4178495 -826.97381 0 1575200 -826.97386 -826.97386 6.6500726 12.423567 4.2757981 3.2508529 -826.97386 0 1575300 -826.97387 -826.97387 -10.173805 -12.201334 -12.632048 -5.6880338 -826.97387 0 1575400 -826.97387 -826.97387 -0.21007297 -0.16322177 -0.16402853 -0.3029686 -826.97387 0 1575500 -826.97387 -826.97387 -0.0066765792 -0.0026143035 0.00033811876 -0.017753553 -826.97387 0 1575600 -826.97387 -826.97387 -0.0030607812 -0.0045242106 -0.003830211 -0.00082792191 -826.97387 0 1575621 -826.97387 -826.97387 0.0027624525 0.0044787369 0.0023815562 0.0014270644 -826.97387 0 Loop time of 1.01695 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.927839774 -826.97386884 -826.97386884 Force two-norm initial, final = 7.93286 6.35165e-06 Force max component initial, final = 7.60021 5.26182e-06 Final line search alpha, max atom move = 1 5.26182e-06 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7431 | 0.7431 | 0.7431 | 0.0 | 73.07 Neigh | 0.15064 | 0.15064 | 0.15064 | 0.0 | 14.81 Comm | 0.039665 | 0.039665 | 0.039665 | 0.0 | 3.90 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.06 Other | | 0.08283 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 163 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575621 -826.42656 -826.42656 2329.7602 -433.81989 433.32445 6989.7761 -826.42656 0 1575700 -826.47722 -826.47722 315.54512 783.54196 324.73772 -161.64433 -826.47722 0 1575800 -826.47867 -826.47867 2.9948899 13.554858 1.4956032 -6.0657914 -826.47867 0 1575900 -826.47869 -826.47869 4.3601789 0.76378962 10.485699 1.8310479 -826.47869 0 1576000 -826.47869 -826.47869 -0.48590579 0.19622032 1.0957968 -2.7497345 -826.47869 0 1576100 -826.47869 -826.47869 -0.020352213 0.22523493 -0.17155699 -0.11473458 -826.47869 0 1576200 -826.47869 -826.47869 -0.022891794 -0.038826862 -0.022630838 -0.0072176822 -826.47869 0 1576300 -826.47869 -826.47869 0.0010686224 0.0027026547 1.7643003e-05 0.00048556932 -826.47869 0 1576400 -826.47869 -826.47869 -1.2787254e-05 -1.4284976e-05 -1.4509249e-05 -9.5675368e-06 -826.47869 0 1576500 -826.47869 -826.47869 -1.7866045e-08 -3.635136e-08 -2.0702095e-08 3.4553201e-09 -826.47869 0 1576576 -826.47869 -826.47869 1.1255346e-08 4.64949e-09 1.8211983e-08 1.0904567e-08 -826.47869 0 Loop time of 1.38859 on 1 procs for 955 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 = -826.426561284 -826.47869135 -826.47869135 Force two-norm initial, final = 8.56947 2.83005e-11 Force max component initial, final = 8.21078 2.14017e-11 Final line search alpha, max atom move = 1 2.14017e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0663 | 1.0663 | 1.0663 | 0.0 | 76.79 Neigh | 0.14899 | 0.14899 | 0.14899 | 0.0 | 10.73 Comm | 0.052759 | 0.052759 | 0.052759 | 0.0 | 3.80 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.06 Other | | 0.1195 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59574 Ave neighs/atom = 513.569 Neighbor list builds = 163 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576576 -825.95533 -825.95533 2247.3212 -527.72232 434.90499 6834.781 -825.95533 0 1576600 -825.99972 -825.99972 -11.220519 -141.08373 152.35724 -44.935059 -825.99972 0 1576700 -826.00423 -826.00423 46.622643 9.5985498 93.052356 37.217023 -826.00423 0 1576800 -826.00441 -826.00441 -12.720051 3.4487814 -23.359707 -18.249228 -826.00441 0 1576900 -826.00441 -826.00441 -1.7476327 -0.32314515 -2.4863477 -2.4334052 -826.00441 0 1577000 -826.00441 -826.00441 -0.39963963 -0.83750192 -0.040480364 -0.32093661 -826.00441 0 1577100 -826.00441 -826.00441 1.0672185 1.7023075 1.0106436 0.48870444 -826.00441 0 1577200 -826.00441 -826.00441 0.43421759 -0.33171082 0.96419699 0.67016661 -826.00441 0 1577300 -826.00441 -826.00441 0.060634836 0.032610196 0.070520614 0.078773698 -826.00441 0 1577331 -826.00441 -826.00441 -0.10613809 -0.16986866 -0.065105254 -0.083440354 -826.00441 0 Loop time of 1.14631 on 1 procs for 755 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 = -825.955332281 -826.004412355 -826.004412355 Force two-norm initial, final = 8.38407 0.000241159 Force max component initial, final = 8.03236 0.000199745 Final line search alpha, max atom move = 1 0.000199745 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.845 | 0.845 | 0.845 | 0.0 | 73.71 Neigh | 0.16283 | 0.16283 | 0.16283 | 0.0 | 14.20 Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 3.86 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.09335 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59574 ave 59574 max 59574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59574 Ave neighs/atom = 513.569 Neighbor list builds = 177 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577331 -825.53656 -825.53656 2073.5543 -512.70867 437.72757 6295.6441 -825.53656 0 1577400 -825.57661 -825.57661 -195.42825 288.6004 -485.44467 -389.44048 -825.57661 0 1577500 -825.5776 -825.5776 -19.896186 -23.434871 -20.802804 -15.450884 -825.5776 0 1577600 -825.57769 -825.57769 22.903926 4.1012688 32.518593 32.091917 -825.57769 0 1577700 -825.5777 -825.5777 -3.0933582 -1.4371535 -3.3752166 -4.4677046 -825.5777 0 1577800 -825.5777 -825.5777 0.58192111 -0.42675729 2.8412085 -0.66868787 -825.5777 0 1577900 -825.5777 -825.5777 -0.0032160992 0.024882955 -0.0049703409 -0.029560912 -825.5777 0 1577975 -825.5777 -825.5777 -0.0066017726 0.10721232 -0.040613524 -0.086404116 -825.5777 0 Loop time of 1.01794 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 = -825.536555133 -825.577697944 -825.577697944 Force two-norm initial, final = 7.72155 0.000170133 Force max component initial, final = 7.40213 0.00012612 Final line search alpha, max atom move = 1 0.00012612 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71663 | 0.71663 | 0.71663 | 0.0 | 70.40 Neigh | 0.18004 | 0.18004 | 0.18004 | 0.0 | 17.69 Comm | 0.040652 | 0.040652 | 0.040652 | 0.0 | 3.99 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.06 Other | | 0.07992 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 196 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 : 1577975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577975 -825.17959 -825.17959 1756.0807 -501.18552 347.09742 5422.3303 -825.17959 0 1578000 -825.20762 -825.20762 161.76046 137.22644 167.8854 180.16954 -825.20762 0 1578100 -825.21047 -825.21047 93.434392 227.08842 80.012973 -26.798216 -825.21047 0 1578200 -825.21052 -825.21052 -0.69860328 0.69123369 -0.86021588 -1.9268276 -825.21052 0 1578300 -825.21052 -825.21052 -0.66231168 -4.7003918 2.6701814 0.04327536 -825.21052 0 1578400 -825.21052 -825.21052 -0.11151971 0.26497342 -0.25308106 -0.34645149 -825.21052 0 1578500 -825.21052 -825.21052 -0.054876063 -0.024476066 -0.21385255 0.073700427 -825.21052 0 1578600 -825.21052 -825.21052 -0.075997086 0.095818455 0.0079094542 -0.33171917 -825.21052 0 1578700 -825.21052 -825.21052 -0.023389049 -0.04618902 0.00045583521 -0.024433963 -825.21052 0 1578800 -825.21052 -825.21052 -0.00058094616 -0.0028247848 -0.00015658013 0.0012385265 -825.21052 0 1578900 -825.21052 -825.21052 -5.6609393e-06 8.4860572e-06 6.1251155e-06 -3.159399e-05 -825.21052 0 1579000 -825.21052 -825.21052 -1.2847765e-07 3.0018807e-08 -4.1138573e-07 -4.0660205e-09 -825.21052 0 1579100 -825.21052 -825.21052 -1.5539429e-07 -4.4449562e-07 2.9736667e-08 -5.142393e-08 -825.21052 0 1579136 -825.21052 -825.21052 -1.233634e-08 -2.4396289e-08 2.2024553e-08 -3.4637283e-08 -825.21052 0 Loop time of 1.6523 on 1 procs for 1161 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 = -825.17958857 -825.210523293 -825.210523293 Force two-norm initial, final = 6.6553 6.19654e-11 Force max component initial, final = 6.3781 4.0742e-11 Final line search alpha, max atom move = 1 4.0742e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2938 | 1.2938 | 1.2938 | 0.0 | 78.30 Neigh | 0.1525 | 0.1525 | 0.1525 | 0.0 | 9.23 Comm | 0.06147 | 0.06147 | 0.06147 | 0.0 | 3.72 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.06 Other | | 0.1433 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 166 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579136 -824.8863 -824.8863 1462.295 -441.77156 287.85875 4540.7979 -824.8863 0 1579200 -824.90731 -824.90731 -88.694458 -22.255783 -27.765766 -216.06182 -824.90731 0 1579300 -824.90783 -824.90783 -8.5860824 13.333511 -15.212904 -23.878855 -824.90783 0 1579400 -824.90785 -824.90785 -0.39722541 -0.54690425 1.7484135 -2.3931855 -824.90785 0 1579500 -824.90785 -824.90785 0.10730435 0.25631752 -2.0741376 2.1397331 -824.90785 0 1579600 -824.90785 -824.90785 0.26044949 0.66957237 0.17259483 -0.060818742 -824.90785 0 1579700 -824.90785 -824.90785 0.0041103677 -0.015201425 0.011159386 0.016373142 -824.90785 0 1579800 -824.90785 -824.90785 -0.00026262482 0.00016758877 0.00053392588 -0.0014893891 -824.90785 0 1579900 -824.90785 -824.90785 -7.1291383e-08 1.1588285e-06 2.7389206e-06 -4.1116233e-06 -824.90785 0 1579990 -824.90785 -824.90785 -1.8388283e-08 1.2825462e-08 -6.0305744e-08 -7.6845663e-09 -824.90785 0 Loop time of 1.25786 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 = -824.886301871 -824.90785255 -824.90785255 Force two-norm initial, final = 5.57062 7.74549e-11 Force max component initial, final = 5.34322 7.09834e-11 Final line search alpha, max atom move = 1 7.09834e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9541 | 0.9541 | 0.9541 | 0.0 | 75.85 Neigh | 0.14946 | 0.14946 | 0.14946 | 0.0 | 11.88 Comm | 0.047978 | 0.047978 | 0.047978 | 0.0 | 3.81 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.06 Other | | 0.1055 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 164 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579990 -824.65699 -824.65699 1133.2453 -360.11301 216.03832 3543.8107 -824.65699 0 1580000 -824.66765 -824.66765 473.50184 1075.8528 437.46954 -92.816824 -824.66765 0 1580100 -824.67032 -824.67032 2.9397182 -27.363998 33.974573 2.20858 -824.67032 0 1580200 -824.67038 -824.67038 0.30580573 -4.6437612 -0.10094028 5.6621186 -824.67038 0 1580300 -824.67038 -824.67038 -0.17601626 4.6575322 -0.44528954 -4.7402914 -824.67038 0 1580400 -824.67038 -824.67038 0.66949891 0.92560771 0.72453529 0.35835373 -824.67038 0 1580500 -824.67038 -824.67038 0.016858295 0.11697223 -0.20132195 0.13492461 -824.67038 0 1580600 -824.67038 -824.67038 -0.13295048 -0.57524422 0.17469319 0.001699582 -824.67038 0 1580654 -824.67038 -824.67038 0.097000259 0.047583875 0.050347812 0.19306909 -824.67038 0 Loop time of 1.0052 on 1 procs for 664 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 = -824.656988349 -824.670377962 -824.670377962 Force two-norm initial, final = 4.34924 0.000268415 Force max component initial, final = 4.17141 0.00022726 Final line search alpha, max atom move = 1 0.00022726 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7403 | 0.7403 | 0.7403 | 0.0 | 73.65 Neigh | 0.14295 | 0.14295 | 0.14295 | 0.0 | 14.22 Comm | 0.038847 | 0.038847 | 0.038847 | 0.0 | 3.86 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.05 Other | | 0.08242 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59404 ave 59404 max 59404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59404 Ave neighs/atom = 512.103 Neighbor list builds = 156 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 : 1580654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580654 -824.49045 -824.49045 808.12664 -296.28015 155.00681 2565.6533 -824.49045 0 1580700 -824.49728 -824.49728 -63.065467 49.917143 -302.07066 62.957114 -824.49728 0 1580800 -824.49755 -824.49755 -41.182293 -25.807596 -66.777337 -30.961945 -824.49755 0 1580900 -824.49758 -824.49758 7.9857789 10.481917 9.3585753 4.116844 -824.49758 0 1581000 -824.49758 -824.49758 0.25913773 0.3188433 0.22806723 0.23050267 -824.49758 0 1581100 -824.49758 -824.49758 -0.082266926 -0.080134774 -0.20506707 0.038401065 -824.49758 0 1581200 -824.49758 -824.49758 -0.058606159 -0.0070622267 -0.10965554 -0.059100711 -824.49758 0 1581300 -824.49758 -824.49758 -0.10786162 -0.1822067 -0.1392461 -0.002132055 -824.49758 0 1581400 -824.49758 -824.49758 0.16528655 0.14406093 0.11579431 0.23600441 -824.49758 0 1581500 -824.49758 -824.49758 3.1059268e-05 -0.00021612195 -0.00024699523 0.00055629499 -824.49758 0 1581600 -824.49758 -824.49758 7.1384107e-06 -1.181596e-06 9.7009873e-06 1.2895841e-05 -824.49758 0 1581605 -824.49758 -824.49758 -0.00010292473 -0.00019624219 -2.8696151e-05 -8.3835867e-05 -824.49758 0 Loop time of 1.36146 on 1 procs for 951 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 = -824.490447947 -824.497579023 -824.497579023 Force two-norm initial, final = 3.15293 2.55142e-07 Force max component initial, final = 3.02081 2.31105e-07 Final line search alpha, max atom move = 1 2.31105e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 77.78 Neigh | 0.13344 | 0.13344 | 0.13344 | 0.0 | 9.80 Comm | 0.051015 | 0.051015 | 0.051015 | 0.0 | 3.75 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.06 Other | | 0.117 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581605 -824.38557 -824.38557 525.01159 -177.00509 110.5012 1641.5386 -824.38557 0 1581700 -824.38846 -824.38846 -31.363695 -26.271232 -22.527003 -45.292849 -824.38846 0 1581800 -824.38847 -824.38847 1.5694915 2.9758267 -1.4497948 3.1824427 -824.38847 0 1581900 -824.38847 -824.38847 0.079193973 -2.7286704 0.90417863 2.0620737 -824.38847 0 1582000 -824.38847 -824.38847 0.061286004 -0.29257449 0.056278569 0.42015393 -824.38847 0 1582100 -824.38847 -824.38847 0.02259996 -0.098195236 0.25513155 -0.089136433 -824.38847 0 1582200 -824.38847 -824.38847 0.0005359619 -0.017947674 0.038067929 -0.018512369 -824.38847 0 1582300 -824.38847 -824.38847 -0.023579522 -0.027096443 -0.010040555 -0.033601568 -824.38847 0 1582400 -824.38847 -824.38847 -3.5447964e-05 1.005182e-05 -5.4642219e-05 -6.1753492e-05 -824.38847 0 1582500 -824.38847 -824.38847 4.2792082e-07 2.6709601e-07 5.9679686e-07 4.1986959e-07 -824.38847 0 1582600 -824.38847 -824.38847 2.7044399e-08 1.6265148e-08 3.3839299e-08 3.102875e-08 -824.38847 0 1582635 -824.38847 -824.38847 1.0948632e-08 6.7670325e-09 1.7235718e-08 8.8431445e-09 -824.38847 0 Loop time of 1.43953 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.385570879 -824.388469466 -824.388469466 Force two-norm initial, final = 2.01423 3.41532e-11 Force max component initial, final = 1.93312 2.02996e-11 Final line search alpha, max atom move = 1 2.02996e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1447 | 1.1447 | 1.1447 | 0.0 | 79.52 Neigh | 0.1119 | 0.1119 | 0.1119 | 0.0 | 7.77 Comm | 0.053455 | 0.053455 | 0.053455 | 0.0 | 3.71 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.07 Other | | 0.1283 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 121 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582635 -824.34155 -824.34155 228.11836 -50.111768 43.250513 691.21633 -824.34155 0 1582700 -824.34206 -824.34206 -26.780921 -88.048515 -32.223079 39.928831 -824.34206 0 1582800 -824.34208 -824.34208 -0.63002503 -2.5127755 -0.7394039 1.3621043 -824.34208 0 1582900 -824.34208 -824.34208 0.06746876 0.57285909 -0.24195601 -0.1284968 -824.34208 0 1583000 -824.34208 -824.34208 0.30082183 0.21380515 1.0539925 -0.36533214 -824.34208 0 1583100 -824.34208 -824.34208 0.0022557616 0.037918077 -0.036628599 0.0054778058 -824.34208 0 1583200 -824.34208 -824.34208 2.9283525e-05 -0.00014934937 0.00015000925 8.7190691e-05 -824.34208 0 1583300 -824.34208 -824.34208 5.4014339e-08 -7.8411935e-08 2.6262239e-07 -2.2167439e-08 -824.34208 0 1583400 -824.34208 -824.34208 4.243695e-07 3.8573036e-07 6.685425e-07 2.1883564e-07 -824.34208 0 1583411 -824.34208 -824.34208 -8.6729633e-09 -1.2150992e-08 -2.0366771e-08 6.4988726e-09 -824.34208 0 Loop time of 1.0697 on 1 procs for 776 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 = -824.34154767 -824.342075624 -824.342075624 Force two-norm initial, final = 0.845712 4.31432e-11 Force max component initial, final = 0.814097 2.39887e-11 Final line search alpha, max atom move = 1 2.39887e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85827 | 0.85827 | 0.85827 | 0.0 | 80.23 Neigh | 0.074342 | 0.074342 | 0.074342 | 0.0 | 6.95 Comm | 0.039681 | 0.039681 | 0.039681 | 0.0 | 3.71 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.06 Other | | 0.09658 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 1583411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583411 -824.35793 -824.35793 -77.404622 17.405539 -6.5283662 -243.09104 -824.35793 0 1583500 -824.35799 -824.35799 -8.3124482 -12.616287 5.3236115 -17.644669 -824.35799 0 1583600 -824.35799 -824.35799 -0.97252256 -1.4961264 -0.75034732 -0.67109394 -824.35799 0 1583700 -824.35799 -824.35799 0.13836448 0.16540398 0.25444757 -0.0047581244 -824.35799 0 1583800 -824.35799 -824.35799 0.0040499207 -0.010461136 0.012850578 0.0097603194 -824.35799 0 1583900 -824.35799 -824.35799 2.4475298e-05 9.5920111e-06 1.9786162e-05 4.4047721e-05 -824.35799 0 1583954 -824.35799 -824.35799 2.1907545e-07 -4.6188773e-07 1.1183595e-07 1.0072781e-06 -824.35799 0 Loop time of 0.741776 on 1 procs for 543 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 = -824.357932367 -824.35799234 -824.35799234 Force two-norm initial, final = 0.2957 1.31999e-09 Force max component initial, final = 0.286322 1.18641e-09 Final line search alpha, max atom move = 1 1.18641e-09 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60014 | 0.60014 | 0.60014 | 0.0 | 80.91 Neigh | 0.045636 | 0.045636 | 0.045636 | 0.0 | 6.15 Comm | 0.027411 | 0.027411 | 0.027411 | 0.0 | 3.70 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.06 Other | | 0.06804 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 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 : 1583954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583954 -824.43503 -824.43503 -341.71617 144.87085 -67.080314 -1102.939 -824.43503 0 1584000 -824.43635 -824.43635 -49.862509 -62.349421 11.035411 -98.273515 -824.43635 0 1584100 -824.43644 -824.43644 -11.239976 -4.8873918 -19.113402 -9.7191344 -824.43644 0 1584200 -824.43644 -824.43644 -0.41449984 -0.31651824 -0.80683998 -0.12014129 -824.43644 0 1584300 -824.43644 -824.43644 -0.6180593 -0.038734432 -0.59523927 -1.2202042 -824.43644 0 1584400 -824.43645 -824.43645 0.0081320866 -0.017821909 -0.041736141 0.08395431 -824.43645 0 1584485 -824.43645 -824.43645 0.00079955112 0.0027921411 0.0046419931 -0.0050354808 -824.43645 0 Loop time of 0.783573 on 1 procs for 531 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 = -824.435033323 -824.436445017 -824.436445017 Force two-norm initial, final = 1.35768 9.42883e-06 Force max component initial, final = 1.29906 5.93089e-06 Final line search alpha, max atom move = 1 5.93089e-06 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58817 | 0.58817 | 0.58817 | 0.0 | 75.06 Neigh | 0.099012 | 0.099012 | 0.099012 | 0.0 | 12.64 Comm | 0.030108 | 0.030108 | 0.030108 | 0.0 | 3.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.06 Other | | 0.06572 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584485 -824.5731 -824.5731 -621.76027 223.42924 -119.389 -1969.3211 -824.5731 0 1584500 -824.57687 -824.57687 -179.03587 -857.44156 97.323378 223.01056 -824.57687 0 1584600 -824.57764 -824.57764 -77.478742 -56.026228 -37.271622 -139.13838 -824.57764 0 1584700 -824.57766 -824.57766 0.3116205 -1.6716448 2.2737978 0.33270842 -824.57766 0 1584800 -824.57766 -824.57766 0.034742329 -2.0487574 -0.060483603 2.213468 -824.57766 0 1584900 -824.57766 -824.57766 -0.021887215 -0.46823323 0.3134921 0.089079487 -824.57766 0 1585000 -824.57766 -824.57766 0.020542758 0.046174904 -0.026777512 0.042230882 -824.57766 0 1585100 -824.57766 -824.57766 -0.17064491 -0.15102364 -0.01870711 -0.34220398 -824.57766 0 1585200 -824.57766 -824.57766 -0.09432261 -0.094800536 -0.090238918 -0.097928375 -824.57766 0 1585300 -824.57766 -824.57766 1.512247e-05 1.1311758e-06 2.8037102e-05 1.6199132e-05 -824.57766 0 1585400 -824.57766 -824.57766 1.0827737e-06 -3.4117603e-07 1.9203524e-06 1.6691447e-06 -824.57766 0 1585418 -824.57766 -824.57766 -8.2922104e-08 6.0954771e-07 3.0777617e-07 -1.1660902e-06 -824.57766 0 Loop time of 1.36081 on 1 procs for 933 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.57309984 -824.577664886 -824.577664886 Force two-norm initial, final = 2.41874 1.59517e-09 Force max component initial, final = 2.3193 1.37333e-09 Final line search alpha, max atom move = 1 1.37333e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 75.39 Neigh | 0.15236 | 0.15236 | 0.15236 | 0.0 | 11.20 Comm | 0.065101 | 0.065101 | 0.065101 | 0.0 | 4.78 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.1165 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 168 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585418 -824.7733 -824.7733 -890.20375 296.07752 -164.2633 -2802.4255 -824.7733 0 1585500 -824.78265 -824.78265 79.227786 49.229236 131.28699 57.167133 -824.78265 0 1585600 -824.78273 -824.78273 -0.76120872 -8.339346 2.2888894 3.7668305 -824.78273 0 1585700 -824.78274 -824.78274 0.51043758 1.3633538 1.6379751 -1.4700162 -824.78274 0 1585800 -824.78274 -824.78274 -0.22405148 -0.29577372 -0.36489302 -0.011487706 -824.78274 0 1585900 -824.78274 -824.78274 0.12761482 0.16449127 0.37929729 -0.1609441 -824.78274 0 1586000 -824.78274 -824.78274 0.0014553192 -0.0087840192 -0.0098123038 0.022962281 -824.78274 0 1586100 -824.78274 -824.78274 5.1724683e-05 5.5937389e-05 0.00011847481 -1.9238149e-05 -824.78274 0 1586200 -824.78274 -824.78274 1.8846057e-07 -3.7436406e-07 6.0062234e-07 3.3912344e-07 -824.78274 0 1586292 -824.78274 -824.78274 1.6916056e-08 1.6416878e-08 1.9037541e-08 1.529375e-08 -824.78274 0 Loop time of 1.26643 on 1 procs for 874 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 = -824.773297034 -824.782736505 -824.782736505 Force two-norm initial, final = 3.43931 3.6679e-11 Force max component initial, final = 3.29994 2.24127e-11 Final line search alpha, max atom move = 1 2.24127e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96166 | 0.96166 | 0.96166 | 0.0 | 75.93 Neigh | 0.14716 | 0.14716 | 0.14716 | 0.0 | 11.62 Comm | 0.048676 | 0.048676 | 0.048676 | 0.0 | 3.84 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.06 Other | | 0.108 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59472 ave 59472 max 59472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59472 Ave neighs/atom = 512.69 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586292 -825.03707 -825.03707 -1180.2431 331.58251 -243.33444 -3628.9773 -825.03707 0 1586300 -825.048 -825.048 -780.2636 -1101.7886 -585.02219 -653.98002 -825.048 0 1586400 -825.05292 -825.05292 235.15477 -253.05474 439.7138 518.80524 -825.05292 0 1586500 -825.05309 -825.05309 4.240692 -4.2307209 13.893039 3.0597575 -825.05309 0 1586600 -825.0531 -825.0531 -2.5644389 -3.8728193 -3.0695838 -0.75091352 -825.0531 0 1586700 -825.0531 -825.0531 -0.031953414 0.027561414 -0.094012484 -0.029409172 -825.0531 0 1586800 -825.0531 -825.0531 0.00026369424 -0.00055246701 0.0018436377 -0.00050008796 -825.0531 0 1586900 -825.0531 -825.0531 -1.1964481e-05 8.9739143e-06 -5.5576623e-05 1.0709265e-05 -825.0531 0 1587000 -825.0531 -825.0531 3.0893461e-08 -1.7631424e-07 -1.3124616e-08 2.8211924e-07 -825.0531 0 1587026 -825.0531 -825.0531 9.7368098e-09 -1.4864419e-08 5.1051849e-08 -6.977e-09 -825.0531 0 Loop time of 1.09396 on 1 procs for 734 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 = -825.037068546 -825.0530965 -825.0530965 Force two-norm initial, final = 4.44902 1.17001e-10 Force max component initial, final = 4.27227 6.00856e-11 Final line search alpha, max atom move = 1 6.00856e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81358 | 0.81358 | 0.81358 | 0.0 | 74.37 Neigh | 0.1462 | 0.1462 | 0.1462 | 0.0 | 13.36 Comm | 0.042264 | 0.042264 | 0.042264 | 0.0 | 3.86 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.06 Other | | 0.09115 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 Neighbor list builds = 161 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587026 -825.36468 -825.36468 -1429.7526 381.18828 -281.93275 -4388.5134 -825.36468 0 1587100 -825.38761 -825.38761 -77.586816 -193.09707 96.906971 -136.57035 -825.38761 0 1587200 -825.38856 -825.38856 -0.84091589 -31.359861 7.9750205 20.862093 -825.38856 0 1587300 -825.38864 -825.38864 3.8603077 3.3643176 4.3777002 3.8389053 -825.38864 0 1587400 -825.38864 -825.38864 0.85728002 -0.53325408 6.4783535 -3.3732594 -825.38864 0 1587500 -825.38864 -825.38864 -1.7616782 -5.1940245 -0.85482015 0.76380998 -825.38864 0 1587600 -825.38864 -825.38864 0.18144871 0.50971567 0.38544301 -0.35081256 -825.38864 0 1587700 -825.38864 -825.38864 -0.70654546 -0.94694081 -0.60314365 -0.56955193 -825.38864 0 1587800 -825.38864 -825.38864 0.19521466 0.158167 0.23568355 0.19179342 -825.38864 0 1587900 -825.38864 -825.38864 0.045327814 -0.12063892 0.3359071 -0.079284739 -825.38864 0 1588000 -825.38864 -825.38864 -0.070935237 -0.15996165 0.068129807 -0.12097387 -825.38864 0 1588100 -825.38864 -825.38864 -0.067336351 -0.016071817 -0.040327369 -0.14560987 -825.38864 0 1588200 -825.38864 -825.38864 -0.0062882875 -0.0090733441 -0.0028090743 -0.0069824442 -825.38864 0 1588300 -825.38864 -825.38864 1.5309388e-05 2.8164312e-05 0.00018933213 -0.00017156828 -825.38864 0 1588400 -825.38864 -825.38864 2.8273061e-06 3.2998158e-07 -8.9728257e-07 9.0492192e-06 -825.38864 0 1588500 -825.38864 -825.38864 -1.4845912e-06 -1.4497906e-06 -6.9911261e-07 -2.3048703e-06 -825.38864 0 1588526 -825.38864 -825.38864 -1.7682934e-08 -7.69943e-09 -1.3709925e-08 -3.1639448e-08 -825.38864 0 Loop time of 2.11991 on 1 procs for 1500 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 = -825.364678603 -825.388644216 -825.388644216 Force two-norm initial, final = 5.37806 6.96976e-11 Force max component initial, final = 5.16492 3.72374e-11 Final line search alpha, max atom move = 1 3.72374e-11 Iterations, force evaluations = 1500 3000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6536 | 1.6536 | 1.6536 | 0.0 | 78.00 Neigh | 0.199 | 0.199 | 0.199 | 0.0 | 9.39 Comm | 0.079881 | 0.079881 | 0.079881 | 0.0 | 3.77 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.06 Other | | 0.1859 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 218 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588526 -825.75437 -825.75437 -1635.0858 427.01636 -313.07451 -5019.1993 -825.75437 0 1588600 -825.78616 -825.78616 -95.441677 -16.743718 122.30622 -391.88754 -825.78616 0 1588700 -825.78666 -825.78666 -4.5900228 -5.0867158 -4.0695625 -4.6137901 -825.78666 0 1588800 -825.78667 -825.78667 -0.91976799 -5.7547587 -4.886015 7.8814697 -825.78667 0 1588900 -825.78667 -825.78667 -0.75574644 0.15320027 4.3200809 -6.7405205 -825.78667 0 1589000 -825.78667 -825.78667 0.13696663 0.027816165 0.04697308 0.33611065 -825.78667 0 1589100 -825.78667 -825.78667 0.0091936945 -0.059959882 -0.0001857656 0.087726731 -825.78667 0 1589200 -825.78667 -825.78667 -0.0041004523 0.026489488 -0.037452458 -0.0013383872 -825.78667 0 1589300 -825.78667 -825.78667 0.00047168435 0.00081960917 0.0011060552 -0.00051061128 -825.78667 0 1589400 -825.78667 -825.78667 0.00014607559 7.5122293e-05 0.00014268723 0.00022041726 -825.78667 0 1589402 -825.78667 -825.78667 0.00022918221 0.00056939935 0.00012245538 -4.3081157e-06 -825.78667 0 Loop time of 1.29648 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 = -825.754367517 -825.786673982 -825.786673982 Force two-norm initial, final = 6.15394 1.07111e-06 Force max component initial, final = 5.90506 6.69577e-07 Final line search alpha, max atom move = 1 6.69577e-07 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96826 | 0.96826 | 0.96826 | 0.0 | 74.68 Neigh | 0.16854 | 0.16854 | 0.16854 | 0.0 | 13.00 Comm | 0.05007 | 0.05007 | 0.05007 | 0.0 | 3.86 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.1086 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 184 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589402 -826.1984 -826.1984 -1855.0515 405.62294 -365.19826 -5605.5793 -826.1984 0 1589500 -826.23848 -826.23848 -192.04803 -288.96196 -249.74056 -37.441564 -826.23848 0 1589600 -826.2389 -826.2389 -11.621149 13.61307 -9.179287 -39.297229 -826.2389 0 1589700 -826.23892 -826.23892 2.2966161 7.2664559 1.3549003 -1.7315077 -826.23892 0 1589800 -826.23893 -826.23893 -1.0944177 -2.0104289 -2.7148179 1.4419938 -826.23893 0 1589900 -826.23893 -826.23893 0.72990948 1.2668274 0.011874443 0.91102656 -826.23893 0 1589951 -826.23893 -826.23893 0.077826125 0.11743655 0.22099297 -0.10495115 -826.23893 0 Loop time of 0.932206 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.198396225 -826.238930603 -826.238930603 Force two-norm initial, final = 6.865 0.000343346 Force max component initial, final = 6.59225 0.000259789 Final line search alpha, max atom move = 1 0.000259789 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60591 | 0.60591 | 0.60591 | 0.0 | 65.00 Neigh | 0.21511 | 0.21511 | 0.21511 | 0.0 | 23.08 Comm | 0.039615 | 0.039615 | 0.039615 | 0.0 | 4.25 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.05 Other | | 0.07099 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 236 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589951 -826.68171 -826.68171 -1911.4039 401.1875 -339.05744 -5796.3419 -826.68171 0 1590000 -826.725 -826.725 55.865248 -151.74078 516.27887 -196.94235 -826.725 0 1590100 -826.72702 -826.72702 11.582551 -21.532892 6.6382191 49.642325 -826.72702 0 1590200 -826.72706 -826.72706 -0.054593725 2.0051835 -1.988948 -0.1800167 -826.72706 0 1590300 -826.72707 -826.72707 0.056511881 -0.2285501 0.048694408 0.34939134 -826.72707 0 1590400 -826.72707 -826.72707 0.5504864 1.892768 0.4827531 -0.7240619 -826.72707 0 1590500 -826.72707 -826.72707 0.26179518 0.0012764838 0.21607342 0.56803564 -826.72707 0 1590600 -826.72707 -826.72707 -0.26848213 -0.71781142 -0.43040411 0.34276915 -826.72707 0 1590700 -826.72707 -826.72707 -0.045765638 -0.089382602 -0.27751558 0.22960127 -826.72707 0 1590800 -826.72707 -826.72707 -0.0052404087 -0.008225272 0.0066607484 -0.014156703 -826.72707 0 1590900 -826.72707 -826.72707 0.0010304961 0.00077024985 0.00092491193 0.0013963264 -826.72707 0 1591000 -826.72707 -826.72707 -7.1702738e-06 4.6844047e-05 1.7364146e-05 -8.5719014e-05 -826.72707 0 1591092 -826.72707 -826.72707 -1.2254897e-06 -1.2888189e-06 -9.6419307e-07 -1.4234571e-06 -826.72707 0 Loop time of 1.61664 on 1 procs for 1141 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.681712597 -826.727066098 -826.727066098 Force two-norm initial, final = 7.10521 2.52845e-09 Force max component initial, final = 6.81353 1.67334e-09 Final line search alpha, max atom move = 1 1.67334e-09 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2555 | 1.2555 | 1.2555 | 0.0 | 77.66 Neigh | 0.15614 | 0.15614 | 0.15614 | 0.0 | 9.66 Comm | 0.061493 | 0.061493 | 0.061493 | 0.0 | 3.80 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.06 Other | | 0.1423 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 172 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 : 1591092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591092 -827.17254 -827.17254 -1893.3382 326.8312 -309.13216 -5697.7135 -827.17254 0 1591100 -827.20277 -827.20277 -673.99481 -1004.4432 -173.7614 -843.77979 -827.20277 0 1591200 -827.21663 -827.21663 -97.927019 -155.64125 57.767514 -195.90732 -827.21663 0 1591300 -827.2169 -827.2169 -3.6840996 4.0594311 -2.2992081 -12.812522 -827.2169 0 1591400 -827.2169 -827.2169 1.9047054 2.358475 2.4493106 0.90633071 -827.2169 0 1591500 -827.21691 -827.21691 -0.77710572 -3.8942256 -11.697209 13.260117 -827.21691 0 1591600 -827.21691 -827.21691 -0.056447997 -0.27841876 -0.02265444 0.13172921 -827.21691 0 1591700 -827.21691 -827.21691 -0.012442584 0.022505494 -0.032970656 -0.026862589 -827.21691 0 1591800 -827.21691 -827.21691 -1.5782171e-05 -0.00073215474 -0.00081540465 0.0015002129 -827.21691 0 1591892 -827.21691 -827.21691 -3.8349632e-05 -2.6648646e-05 -3.0951011e-05 -5.744924e-05 -827.21691 0 Loop time of 1.2075 on 1 procs for 800 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 = -827.172535479 -827.21690686 -827.21690686 Force two-norm initial, final = 6.98114 8.57565e-08 Force max component initial, final = 6.69451 6.75046e-08 Final line search alpha, max atom move = 1 6.75046e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88032 | 0.88032 | 0.88032 | 0.0 | 72.90 Neigh | 0.17956 | 0.17956 | 0.17956 | 0.0 | 14.87 Comm | 0.047468 | 0.047468 | 0.047468 | 0.0 | 3.93 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.06 Other | | 0.09932 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 198 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591892 -827.61833 -827.61833 -1718.9954 166.46017 -271.41897 -5052.0273 -827.61833 0 1591900 -827.64221 -827.64221 -1063.8426 -1562.3438 -589.2411 -1039.9427 -827.64221 0 1592000 -827.65314 -827.65314 -170.95663 -61.894327 -623.1767 172.20114 -827.65314 0 1592100 -827.65334 -827.65334 0.6347595 -0.098531358 -1.3645703 3.3673801 -827.65334 0 1592200 -827.65335 -827.65335 1.2988272 -0.072127413 1.3432542 2.6253547 -827.65335 0 1592300 -827.65335 -827.65335 -0.56458496 1.1915269 1.6752667 -4.5605485 -827.65335 0 1592400 -827.65335 -827.65335 -0.12023547 0.057970211 0.2280753 -0.64675191 -827.65335 0 1592500 -827.65335 -827.65335 -0.15947123 0.33724028 -0.37525128 -0.44040269 -827.65335 0 1592600 -827.65335 -827.65335 0.059809622 -0.026521918 0.51664937 -0.31069858 -827.65335 0 1592700 -827.65335 -827.65335 0.0053709947 0.0035781182 0.0091383872 0.0033964788 -827.65335 0 1592800 -827.65335 -827.65335 5.1198125e-05 -3.6291697e-05 0.0001074928 8.2393272e-05 -827.65335 0 1592837 -827.65335 -827.65335 -0.0001602748 -0.00064139703 0.00017225578 -1.1683158e-05 -827.65335 0 Loop time of 1.38785 on 1 procs for 945 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 = -827.618329462 -827.653351129 -827.653351129 Force two-norm initial, final = 6.18474 7.85895e-07 Force max component initial, final = 5.93327 7.52893e-07 Final line search alpha, max atom move = 1 7.52893e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 75.17 Neigh | 0.17269 | 0.17269 | 0.17269 | 0.0 | 12.44 Comm | 0.053723 | 0.053723 | 0.053723 | 0.0 | 3.87 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.06 Other | | 0.1172 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 190 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592837 -827.94712 -827.94712 -1244.0836 13.854249 -121.17639 -3624.9287 -827.94712 0 1592900 -827.96437 -827.96437 38.949869 17.938994 49.942961 48.967651 -827.96437 0 1593000 -827.96484 -827.96484 4.6083212 12.026521 4.460868 -2.662425 -827.96484 0 1593100 -827.96486 -827.96486 -25.14015 -11.04463 -45.511526 -18.864293 -827.96486 0 1593200 -827.96487 -827.96487 0.0052854612 -0.87361977 -0.31900022 1.2084764 -827.96487 0 1593300 -827.96487 -827.96487 0.16646825 -0.1031001 -0.002047151 0.604552 -827.96487 0 1593400 -827.96487 -827.96487 0.10801919 0.16361789 0.042945512 0.11749417 -827.96487 0 1593500 -827.96487 -827.96487 0.0029996842 -0.0044914283 0.0077185384 0.0057719424 -827.96487 0 1593600 -827.96487 -827.96487 -7.6662302e-08 -0.00013719483 0.00015922156 -2.2256716e-05 -827.96487 0 1593691 -827.96487 -827.96487 6.3574504e-08 -4.2639065e-07 -5.8703864e-09 6.2298455e-07 -827.96487 0 Loop time of 1.2832 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.947124566 -827.96486752 -827.96486752 Force two-norm initial, final = 4.43414 8.95388e-10 Force max component initial, final = 4.25561 7.3142e-10 Final line search alpha, max atom move = 1 7.3142e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94312 | 0.94312 | 0.94312 | 0.0 | 73.50 Neigh | 0.18275 | 0.18275 | 0.18275 | 0.0 | 14.24 Comm | 0.050253 | 0.050253 | 0.050253 | 0.0 | 3.92 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.06 Other | | 0.1062 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 202 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593691 -828.08307 -828.08307 -491.45408 -153.00088 105.58908 -1426.9504 -828.08307 0 1593700 -828.0852 -828.0852 -688.62898 -383.40241 -820.13768 -862.34686 -828.0852 0 1593800 -828.08574 -828.08574 -12.989914 -33.027172 49.988324 -55.930896 -828.08574 0 1593900 -828.08575 -828.08575 -0.49526674 -0.776191 -0.60888664 -0.10072257 -828.08575 0 1594000 -828.08575 -828.08575 -0.27601228 -0.53198263 0.17516681 -0.47122101 -828.08575 0 1594100 -828.08575 -828.08575 0.03465581 0.043874508 0.001436378 0.058656544 -828.08575 0 1594200 -828.08575 -828.08575 0.00024521443 0.00014933799 0.00027419533 0.00031210998 -828.08575 0 1594300 -828.08575 -828.08575 4.6660796e-07 9.3413919e-07 1.4513195e-06 -9.8563482e-07 -828.08575 0 1594400 -828.08575 -828.08575 4.0075984e-09 -4.5925772e-08 3.8833466e-08 1.9115101e-08 -828.08575 0 1594500 -828.08575 -828.08575 -1.0656236e-09 -4.5790284e-08 6.9652165e-08 -2.7058751e-08 -828.08575 0 1594563 -828.08575 -828.08575 -3.133079e-09 -3.0691063e-09 -5.3675188e-10 -5.7933787e-09 -828.08575 0 Loop time of 1.21254 on 1 procs for 872 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 = -828.083070748 -828.085750106 -828.085750106 Force two-norm initial, final = 1.75955 1.13547e-11 Force max component initial, final = 1.67478 6.79975e-12 Final line search alpha, max atom move = 1 6.79975e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96127 | 0.96127 | 0.96127 | 0.0 | 79.28 Neigh | 0.097633 | 0.097633 | 0.097633 | 0.0 | 8.05 Comm | 0.045228 | 0.045228 | 0.045228 | 0.0 | 3.73 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.1075 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594563 -827.98963 -827.98963 391.25529 -353.76245 349.85929 1177.669 -827.98963 0 1594600 -827.99125 -827.99125 218.55916 196.68805 233.0054 225.98404 -827.99125 0 1594700 -827.99138 -827.99138 -4.2670159 -0.06825115 -22.717415 9.9846188 -827.99138 0 1594800 -827.99138 -827.99138 1.6745826 1.213062 1.3752344 2.4354514 -827.99138 0 1594900 -827.99138 -827.99138 -0.48436066 0.075996126 0.38170259 -1.9107807 -827.99138 0 1595000 -827.99138 -827.99138 0.098318586 0.46494437 -0.59219781 0.4222092 -827.99138 0 1595100 -827.99138 -827.99138 0.062252122 -0.13352133 0.32323235 -0.0029546514 -827.99138 0 1595200 -827.99138 -827.99138 0.012619038 0.024286507 -0.037401288 0.050971894 -827.99138 0 1595300 -827.99138 -827.99138 0.0016688865 -0.032387471 0.023671457 0.013722674 -827.99138 0 1595400 -827.99138 -827.99138 0.00019720358 5.6649494e-05 0.00033690732 0.00019805393 -827.99138 0 1595500 -827.99138 -827.99138 1.6010311e-07 2.8699464e-07 5.6762642e-07 -3.7431174e-07 -827.99138 0 1595600 -827.99138 -827.99138 -3.9287502e-08 -2.3699496e-08 -4.8446638e-08 -4.5716371e-08 -827.99138 0 1595620 -827.99138 -827.99138 -3.6530911e-09 -6.7574661e-09 -2.4044956e-09 -1.7973117e-09 -827.99138 0 Loop time of 1.47668 on 1 procs for 1057 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 = -827.989627828 -827.991382538 -827.991382538 Force two-norm initial, final = 1.55405 1.81555e-11 Force max component initial, final = 1.38207 7.93152e-12 Final line search alpha, max atom move = 1 7.93152e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1677 | 1.1677 | 1.1677 | 0.0 | 79.08 Neigh | 0.12174 | 0.12174 | 0.12174 | 0.0 | 8.24 Comm | 0.055171 | 0.055171 | 0.055171 | 0.0 | 3.74 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.00088406 | 0.00088406 | 0.00088406 | 0.0 | 0.06 Other | | 0.131 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595620 -827.69935 -827.69935 1177.6804 -571.55409 562.82143 3541.7737 -827.69935 0 1595700 -827.71415 -827.71415 -19.986105 -32.088138 -20.424091 -7.4460874 -827.71415 0 1595800 -827.71446 -827.71446 3.2128664 4.8249393 3.7271065 1.0865534 -827.71446 0 1595900 -827.71446 -827.71446 -0.88322357 -1.5723255 -0.85060419 -0.22674101 -827.71446 0 1596000 -827.71446 -827.71446 -0.13737155 0.14436274 -0.23711489 -0.3193625 -827.71446 0 1596100 -827.71446 -827.71446 0.010236766 0.024636356 -0.0019319461 0.0080058881 -827.71446 0 1596200 -827.71446 -827.71446 0.00016893347 -7.7008897e-05 0.00034090451 0.0002429048 -827.71446 0 1596300 -827.71446 -827.71446 2.7588347e-06 -3.104977e-07 -4.6676061e-06 1.3254608e-05 -827.71446 0 1596400 -827.71446 -827.71446 4.4576373e-07 -1.3072739e-06 2.101346e-07 2.4344305e-06 -827.71446 0 1596500 -827.71446 -827.71446 -3.6871891e-08 -1.60498e-07 -1.7854479e-08 6.773681e-08 -827.71446 0 1596553 -827.71446 -827.71446 9.171063e-08 -1.4277792e-07 5.0770797e-08 3.6713901e-07 -827.71446 0 Loop time of 1.3114 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.699352514 -827.714464234 -827.714464234 Force two-norm initial, final = 4.4356 4.71035e-10 Force max component initial, final = 4.15681 4.30867e-10 Final line search alpha, max atom move = 1 4.30867e-10 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0273 | 1.0273 | 1.0273 | 0.0 | 78.34 Neigh | 0.11867 | 0.11867 | 0.11867 | 0.0 | 9.05 Comm | 0.049423 | 0.049423 | 0.049423 | 0.0 | 3.77 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.115 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 131 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 : 1596553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596553 -827.29163 -827.29163 1799.8603 -606.72458 709.97888 5296.3267 -827.29163 0 1596600 -827.32136 -827.32136 -50.13003 -52.951687 -72.834877 -24.603525 -827.32136 0 1596700 -827.32294 -827.32294 23.307609 61.312073 12.783292 -4.1725379 -827.32294 0 1596800 -827.32296 -827.32296 -2.086848 8.497154 -8.9012471 -5.856451 -827.32296 0 1596900 -827.32296 -827.32296 -5.2341393 -14.189559 -10.860652 9.3477934 -827.32296 0 1597000 -827.32296 -827.32296 0.2822763 1.1248792 -0.40052068 0.12247043 -827.32296 0 1597070 -827.32296 -827.32296 -0.29549272 -0.51639915 -0.13431071 -0.23576832 -827.32296 0 Loop time of 0.830045 on 1 procs for 517 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 = -827.29163146 -827.322960115 -827.322960115 Force two-norm initial, final = 6.56248 0.000689585 Force max component initial, final = 6.21744 0.000606508 Final line search alpha, max atom move = 1 0.000606508 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57041 | 0.57041 | 0.57041 | 0.0 | 68.72 Neigh | 0.15925 | 0.15925 | 0.15925 | 0.0 | 19.19 Comm | 0.034186 | 0.034186 | 0.034186 | 0.0 | 4.12 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.06 Other | | 0.0656 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 175 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597070 -826.84597 -826.84597 2024.5609 -676.62564 726.14201 6024.1665 -826.84597 0 1597100 -826.88259 -826.88259 -315.87572 241.19172 -762.80676 -426.0121 -826.88259 0 1597200 -826.88565 -826.88565 -30.48335 27.592825 -15.615683 -103.42719 -826.88565 0 1597300 -826.88568 -826.88568 -23.165508 -32.27519 -1.3898057 -35.831527 -826.88568 0 1597400 -826.88568 -826.88568 -2.4771464 -2.4919316 -6.7944346 1.854927 -826.88568 0 1597500 -826.88568 -826.88568 -0.042369231 -0.24110891 -0.31707634 0.43107755 -826.88568 0 1597600 -826.88568 -826.88568 -0.00059600063 -0.0029760092 -0.0079528762 0.0091408835 -826.88568 0 1597700 -826.88568 -826.88568 -4.6139559e-05 -8.3577213e-05 -1.8794239e-05 -3.6047226e-05 -826.88568 0 1597800 -826.88568 -826.88568 3.5328579e-06 6.7453644e-06 1.7728828e-06 2.0803267e-06 -826.88568 0 1597887 -826.88568 -826.88568 -4.8573833e-07 -1.0828033e-06 -3.6791368e-07 -6.4979857e-09 -826.88568 0 Loop time of 1.20979 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.845969437 -826.885681313 -826.885681313 Force two-norm initial, final = 7.4521 1.35118e-09 Force max component initial, final = 7.07427 1.27223e-09 Final line search alpha, max atom move = 1 1.27223e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91187 | 0.91187 | 0.91187 | 0.0 | 75.37 Neigh | 0.14794 | 0.14794 | 0.14794 | 0.0 | 12.23 Comm | 0.04647 | 0.04647 | 0.04647 | 0.0 | 3.84 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.06 Other | | 0.1027 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 Neighbor list builds = 162 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 : 1597887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597887 -827.15849 -827.15849 -1187.3575 -242.23776 147.06482 -3466.8996 -827.15849 0 1597900 -827.17138 -827.17138 539.06712 1294.9941 3.6290148 318.57827 -827.17138 0 1598000 -827.17398 -827.17398 3.8671094 36.952865 17.59 -42.941537 -827.17398 0 1598100 -827.17406 -827.17406 -3.1473657 -4.7371167 -5.8504339 1.1454534 -827.17406 0 1598200 -827.17406 -827.17406 -1.0956666 -1.3308039 -0.94075023 -1.0154456 -827.17406 0 1598300 -827.17406 -827.17406 1.0025379 0.79062408 1.8834207 0.33356905 -827.17406 0 1598400 -827.17406 -827.17406 -0.016116128 -0.032071479 -0.02206371 0.0057868036 -827.17406 0 1598500 -827.17406 -827.17406 0.001291201 0.0024805662 -0.0089355278 0.010328565 -827.17406 0 1598600 -827.17406 -827.17406 2.2451705e-06 1.1001974e-05 -5.8662189e-06 1.599757e-06 -827.17406 0 1598681 -827.17406 -827.17406 -1.1679307e-08 -6.7146375e-09 -1.3727749e-08 -1.4595533e-08 -827.17406 0 Loop time of 1.1841 on 1 procs for 794 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 = -827.158493063 -827.174063669 -827.174063669 Force two-norm initial, final = 4.24808 3.38094e-11 Force max component initial, final = 4.07282 1.7147e-11 Final line search alpha, max atom move = 1 1.7147e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87987 | 0.87987 | 0.87987 | 0.0 | 74.31 Neigh | 0.15765 | 0.15765 | 0.15765 | 0.0 | 13.31 Comm | 0.0461 | 0.0461 | 0.0461 | 0.0 | 3.89 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.06 Other | | 0.09963 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 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 : 1598681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598681 -826.71995 -826.71995 1928.0819 -774.98516 815.20416 5744.0266 -826.71995 0 1598700 -826.75133 -826.75133 -250.48814 -1988.9847 343.61296 893.90731 -826.75133 0 1598800 -826.75608 -826.75608 22.860225 87.91156 -117.99717 98.666286 -826.75608 0 1598900 -826.75616 -826.75616 -14.971501 -10.49109 -36.744284 2.3208697 -826.75616 0 1599000 -826.75616 -826.75616 -15.297328 -16.712411 -4.467427 -24.712146 -826.75616 0 1599100 -826.75616 -826.75616 -0.16691171 -0.1764736 -0.05273663 -0.27152491 -826.75616 0 1599200 -826.75616 -826.75616 -0.033903406 -0.031118084 -0.048764513 -0.021827622 -826.75616 0 1599261 -826.75616 -826.75616 0.070692403 -0.00016915086 0.18879683 0.023449534 -826.75616 0 Loop time of 0.922888 on 1 procs for 580 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 = -826.719954188 -826.756164705 -826.756164705 Force two-norm initial, final = 7.14233 0.000232182 Force max component initial, final = 6.74613 0.000221802 Final line search alpha, max atom move = 1 0.000221802 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64193 | 0.64193 | 0.64193 | 0.0 | 69.56 Neigh | 0.17083 | 0.17083 | 0.17083 | 0.0 | 18.51 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 4.04 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.0005095 | 0.0005095 | 0.0005095 | 0.0 | 0.06 Other | | 0.07221 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59593 ave 59593 max 59593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59593 Ave neighs/atom = 513.733 Neighbor list builds = 187 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599261 -826.33407 -826.33407 1859.1453 -671.47276 725.66214 5523.2465 -826.33407 0 1599300 -826.3649 -826.3649 -94.785514 166.27926 -199.87364 -250.76216 -826.3649 0 1599400 -826.36638 -826.36638 -8.981659 -22.955517 -69.589549 65.600089 -826.36638 0 1599500 -826.36646 -826.36646 10.778734 19.49841 28.549179 -15.711388 -826.36646 0 1599600 -826.36647 -826.36647 1.6675001 12.288519 -9.3012071 2.0151886 -826.36647 0 1599700 -826.36647 -826.36647 -0.30020696 -0.23816176 -3.0374447 2.3749856 -826.36647 0 1599751 -826.36647 -826.36647 -0.03726679 0.0065439202 -0.04696034 -0.071383949 -826.36647 0 Loop time of 0.844272 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.334065133 -826.36646977 -826.36646977 Force two-norm initial, final = 6.83841 0.000201636 Force max component initial, final = 6.48928 8.3866e-05 Final line search alpha, max atom move = 1 8.3866e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54225 | 0.54225 | 0.54225 | 0.0 | 64.23 Neigh | 0.20456 | 0.20456 | 0.20456 | 0.0 | 24.23 Comm | 0.03561 | 0.03561 | 0.03561 | 0.0 | 4.22 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.05 Other | | 0.06129 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59577 ave 59577 max 59577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59577 Ave neighs/atom = 513.595 Neighbor list builds = 223 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1599751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599751 -826.00106 -826.00106 1586.8404 -632.62581 602.70041 4790.4466 -826.00106 0 1599800 -826.02506 -826.02506 48.034302 88.63157 15.868132 39.603203 -826.02506 0 1599900 -826.02589 -826.02589 -70.110788 -24.263402 15.816545 -201.8855 -826.02589 0 1600000 -826.02591 -826.02591 0.15457032 -0.92745027 0.49686088 0.89430036 -826.02591 0 1600100 -826.02591 -826.02591 2.8794893 1.1971154 8.1126146 -0.67126199 -826.02591 0 1600200 -826.02591 -826.02591 0.031818315 -0.63994412 -0.31780339 1.0532025 -826.02591 0 1600300 -826.02591 -826.02591 0.12685719 0.054966968 0.091949996 0.2336546 -826.02591 0 1600400 -826.02591 -826.02591 0.0097091901 0.0087279991 -0.016090792 0.036490364 -826.02591 0 1600500 -826.02591 -826.02591 0.0028134668 -0.0093484719 0.034968427 -0.017179555 -826.02591 0 1600594 -826.02591 -826.02591 0.00025397606 6.2361799e-05 6.9869914e-05 0.00062969645 -826.02591 0 Loop time of 1.24611 on 1 procs for 843 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 = -826.001056045 -826.025914803 -826.025914803 Force two-norm initial, final = 5.938 7.49291e-07 Force max component initial, final = 5.63041 7.40088e-07 Final line search alpha, max atom move = 1 7.40088e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93235 | 0.93235 | 0.93235 | 0.0 | 74.82 Neigh | 0.16044 | 0.16044 | 0.16044 | 0.0 | 12.88 Comm | 0.047996 | 0.047996 | 0.047996 | 0.0 | 3.85 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.06 Other | | 0.1044 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59577 ave 59577 max 59577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59577 Ave neighs/atom = 513.595 Neighbor list builds = 175 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600594 -825.72851 -825.72851 1327.1918 -480.6486 491.94997 3970.2739 -825.72851 0 1600600 -825.73971 -825.73971 -332.00109 -474.95256 161.21446 -682.26517 -825.73971 0 1600700 -825.74543 -825.74543 -26.777501 23.640624 -102.46658 -1.5065427 -825.74543 0 1600800 -825.74563 -825.74563 17.40269 -33.180178 75.401096 9.9871508 -825.74563 0 1600900 -825.74563 -825.74563 0.0005552282 0.17176518 -0.17885374 0.0087542499 -825.74563 0 1601000 -825.74563 -825.74563 -2.345005 -4.5355241 -1.1263108 -1.37318 -825.74563 0 1601100 -825.74563 -825.74563 -1.048127 -1.1523346 -0.88629757 -1.105749 -825.74563 0 1601200 -825.74563 -825.74563 -0.60131965 -0.38802853 -0.26769464 -1.1482358 -825.74563 0 1601300 -825.74563 -825.74563 -0.076233803 -0.039597746 -0.069486699 -0.11961696 -825.74563 0 1601400 -825.74563 -825.74563 0.0023109697 0.0011752372 -0.00052389136 0.0062815633 -825.74563 0 1601486 -825.74563 -825.74563 0.00024178087 0.00019061079 0.00019318063 0.00034155118 -825.74563 0 Loop time of 1.32375 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.728514665 -825.745634371 -825.745634371 Force two-norm initial, final = 4.91216 5.13957e-07 Force max component initial, final = 4.66796 4.01566e-07 Final line search alpha, max atom move = 1 4.01566e-07 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9883 | 0.9883 | 0.9883 | 0.0 | 74.66 Neigh | 0.17253 | 0.17253 | 0.17253 | 0.0 | 13.03 Comm | 0.051133 | 0.051133 | 0.051133 | 0.0 | 3.86 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.06 Other | | 0.1108 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59516 ave 59516 max 59516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59516 Ave neighs/atom = 513.069 Neighbor list builds = 189 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601486 -825.5197 -825.5197 1003.7327 -399.82551 364.42448 3046.5992 -825.5197 0 1601500 -825.52793 -825.52793 -345.29315 -238.27245 -342.95607 -454.65094 -825.52793 0 1601600 -825.52985 -825.52985 -37.407337 22.655236 -105.19524 -29.682003 -825.52985 0 1601700 -825.52989 -825.52989 -0.98206391 -1.1894467 -1.2767595 -0.47998551 -825.52989 0 1601800 -825.52989 -825.52989 -1.997013 -4.0045846 -0.46045421 -1.5260002 -825.52989 0 1601900 -825.52989 -825.52989 -2.3119312 -0.53888574 -4.4731969 -1.923711 -825.52989 0 1602000 -825.52989 -825.52989 -0.41957365 -0.18737023 -0.48375151 -0.58759922 -825.52989 0 1602100 -825.52989 -825.52989 -0.00055729163 0.0015858436 -0.001877055 -0.0013806635 -825.52989 0 1602200 -825.52989 -825.52989 1.3102182e-06 -3.8476793e-06 -3.9298553e-06 1.1708189e-05 -825.52989 0 1602260 -825.52989 -825.52989 -2.8163208e-08 -2.957951e-08 -8.7529171e-08 3.2619056e-08 -825.52989 0 Loop time of 1.17138 on 1 procs for 774 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 = -825.51970054 -825.529891361 -825.529891361 Force two-norm initial, final = 3.77142 1.36732e-10 Force max component initial, final = 3.58298 1.0296e-10 Final line search alpha, max atom move = 1 1.0296e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86418 | 0.86418 | 0.86418 | 0.0 | 73.77 Neigh | 0.16502 | 0.16502 | 0.16502 | 0.0 | 14.09 Comm | 0.04527 | 0.04527 | 0.04527 | 0.0 | 3.86 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.06 Other | | 0.09606 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59474 ave 59474 max 59474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59474 Ave neighs/atom = 512.707 Neighbor list builds = 180 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602260 -825.37566 -825.37566 690.35385 -300.77008 254.67098 2117.1606 -825.37566 0 1602300 -825.38019 -825.38019 72.833045 160.86741 93.803251 -36.171528 -825.38019 0 1602400 -825.38058 -825.38058 21.125867 6.7269501 37.100148 19.550503 -825.38058 0 1602500 -825.38059 -825.38059 0.1494504 -0.55236899 -0.77652153 1.7772417 -825.38059 0 1602600 -825.38059 -825.38059 0.9163849 0.35203092 1.1816612 1.2154626 -825.38059 0 1602616 -825.38059 -825.38059 0.18585116 0.28990984 0.28735825 -0.019714615 -825.38059 0 Loop time of 0.608253 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.375664807 -825.380591592 -825.380591592 Force two-norm initial, final = 2.62277 0.000569582 Force max component initial, final = 2.49046 0.000341087 Final line search alpha, max atom move = 1 0.000341087 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39304 | 0.39304 | 0.39304 | 0.0 | 64.62 Neigh | 0.14397 | 0.14397 | 0.14397 | 0.0 | 23.67 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 4.34 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.05 Other | | 0.04449 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 Neighbor list builds = 158 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602616 -825.2967 -825.2967 424.36368 -110.88966 156.73188 1227.2488 -825.2967 0 1602700 -825.29823 -825.29823 -4.4082768 -6.2357274 -6.5007996 -0.48830339 -825.29823 0 1602800 -825.29826 -825.29826 0.39899133 0.70865424 0.41160519 0.076714559 -825.29826 0 1602900 -825.29827 -825.29827 -1.1634012 -2.5321839 -2.0080561 1.0500365 -825.29827 0 1603000 -825.29827 -825.29827 -0.02020064 -0.048650787 0.085013154 -0.096964287 -825.29827 0 1603023 -825.29827 -825.29827 0.046675875 0.10677964 0.016202077 0.017045911 -825.29827 0 Loop time of 0.611702 on 1 procs for 407 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 = -825.296695118 -825.298265124 -825.298265124 Force two-norm initial, final = 1.50873 0.000161754 Force max component initial, final = 1.44386 0.000125639 Final line search alpha, max atom move = 1 0.000125639 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44978 | 0.44978 | 0.44978 | 0.0 | 73.53 Neigh | 0.086399 | 0.086399 | 0.086399 | 0.0 | 14.12 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 3.92 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.06 Other | | 0.05111 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59504 ave 59504 max 59504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59504 Ave neighs/atom = 512.966 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603023 -825.28251 -825.28251 50.178795 -53.075821 6.5791773 197.03303 -825.28251 0 1603100 -825.28256 -825.28256 -1.6212239 -4.0137917 -8.0746195 7.2247394 -825.28256 0 1603200 -825.28256 -825.28256 0.10295403 -0.05755644 -0.073850947 0.44026949 -825.28256 0 1603300 -825.28256 -825.28256 -0.16908805 -0.12235827 -0.20064595 -0.18425992 -825.28256 0 1603359 -825.28256 -825.28256 0.030720852 -0.0704268 -0.053473692 0.21606305 -825.28256 0 Loop time of 0.457876 on 1 procs for 336 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 = -825.282506855 -825.282559537 -825.282559537 Force two-norm initial, final = 0.2505 0.000290306 Force max component initial, final = 0.231832 0.000254222 Final line search alpha, max atom move = 1 0.000254222 Iterations, force evaluations = 336 672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37326 | 0.37326 | 0.37326 | 0.0 | 81.52 Neigh | 0.025732 | 0.025732 | 0.025732 | 0.0 | 5.62 Comm | 0.016725 | 0.016725 | 0.016725 | 0.0 | 3.65 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.06 Other | | 0.04182 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 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 : 1603359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603359 -825.33295 -825.33295 -236.41817 84.923831 -84.744262 -709.43408 -825.33295 0 1603400 -825.33348 -825.33348 -11.986501 4.4815816 15.090886 -55.531972 -825.33348 0 1603500 -825.33351 -825.33351 -4.4749596 2.901289 -8.9589939 -7.3671739 -825.33351 0 1603600 -825.33351 -825.33351 0.12223334 0.15499455 0.34138426 -0.12967878 -825.33351 0 1603700 -825.33351 -825.33351 0.019904586 0.0028900856 -0.030127916 0.086951589 -825.33351 0 1603800 -825.33351 -825.33351 0.0072366378 0.14890291 -0.24691097 0.11971797 -825.33351 0 1603900 -825.33351 -825.33351 0.0015623546 0.0041683099 0.002179081 -0.0016603272 -825.33351 0 1604000 -825.33351 -825.33351 7.179681e-07 1.0665798e-05 -4.1300691e-07 -8.0988872e-06 -825.33351 0 1604100 -825.33351 -825.33351 -9.3171258e-09 -1.409876e-09 -5.2060816e-09 -2.133542e-08 -825.33351 0 1604109 -825.33351 -825.33351 2.8303639e-08 3.1991624e-08 3.7173721e-08 1.5745573e-08 -825.33351 0 Loop time of 1.04593 on 1 procs for 750 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 = -825.332951775 -825.333511183 -825.333511183 Force two-norm initial, final = 0.874714 8.81918e-11 Force max component initial, final = 0.83474 4.37374e-11 Final line search alpha, max atom move = 1 4.37374e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83658 | 0.83658 | 0.83658 | 0.0 | 79.98 Neigh | 0.077096 | 0.077096 | 0.077096 | 0.0 | 7.37 Comm | 0.038732 | 0.038732 | 0.038732 | 0.0 | 3.70 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.06 Other | | 0.09271 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 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 : 1604109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604109 -825.44823 -825.44823 -520.18188 242.81756 -187.92637 -1615.4368 -825.44823 0 1604200 -825.45114 -825.45114 5.3301981 94.300254 3.6013503 -81.91101 -825.45114 0 1604300 -825.45118 -825.45118 -10.700456 -17.438777 -4.2715247 -10.391066 -825.45118 0 1604400 -825.45118 -825.45118 0.1514814 -0.0012769195 0.34798928 0.10773186 -825.45118 0 1604500 -825.45118 -825.45118 -0.79500159 -0.86626966 -0.65163909 -0.86709602 -825.45118 0 1604600 -825.45118 -825.45118 -0.095731933 -0.018244963 -0.1667228 -0.10222804 -825.45118 0 1604656 -825.45118 -825.45118 0.013929831 -0.066368284 0.079604726 0.02855305 -825.45118 0 Loop time of 0.830253 on 1 procs for 547 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 = -825.448234268 -825.451184644 -825.451184644 Force two-norm initial, final = 1.999 0.000131163 Force max component initial, final = 1.90066 9.36496e-05 Final line search alpha, max atom move = 1 9.36496e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60743 | 0.60743 | 0.60743 | 0.0 | 73.16 Neigh | 0.12154 | 0.12154 | 0.12154 | 0.0 | 14.64 Comm | 0.03243 | 0.03243 | 0.03243 | 0.0 | 3.91 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.06 Other | | 0.06825 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604656 -825.62828 -825.62828 -793.28442 311.20425 -281.14033 -2409.9172 -825.62828 0 1604700 -825.63504 -825.63504 133.75701 -195.50074 521.57636 75.195424 -825.63504 0 1604800 -825.6353 -825.6353 -6.5782494 0.44749973 -17.261495 -2.9207533 -825.6353 0 1604900 -825.63531 -825.63531 -0.53664284 -1.3905404 0.6315709 -0.85095902 -825.63531 0 1605000 -825.63531 -825.63531 -2.9607536 -5.1201944 -4.1932569 0.43119035 -825.63531 0 1605100 -825.63531 -825.63531 -0.66671626 -0.19059976 -0.76993908 -1.0396099 -825.63531 0 1605200 -825.63531 -825.63531 -1.132192 -0.48957415 -0.43630542 -2.4706965 -825.63531 0 1605300 -825.63531 -825.63531 0.042057827 0.0098707738 -0.074624178 0.19092688 -825.63531 0 1605400 -825.63531 -825.63531 -0.0073919317 -0.024827618 0.0005685537 0.002083269 -825.63531 0 1605500 -825.63531 -825.63531 -0.0075831569 -0.0038862811 -0.00046826559 -0.018394924 -825.63531 0 1605600 -825.63531 -825.63531 -0.0027999831 -0.0023547576 -0.0041304503 -0.0019147412 -825.63531 0 1605700 -825.63531 -825.63531 -0.0044612269 -0.0098254735 -0.0080465069 0.0044882997 -825.63531 0 1605800 -825.63531 -825.63531 -3.2154204e-06 -3.0636409e-05 -2.6691814e-05 4.7681961e-05 -825.63531 0 1605900 -825.63531 -825.63531 -3.810605e-08 -7.2830148e-08 -2.2890835e-08 -1.8597166e-08 -825.63531 0 1605949 -825.63531 -825.63531 5.3404477e-08 2.8802085e-08 8.2591126e-08 4.8820221e-08 -825.63531 0 Loop time of 1.79499 on 1 procs for 1293 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 = -825.628278802 -825.635308961 -825.635308961 Force two-norm initial, final = 2.98059 1.28643e-10 Force max component initial, final = 2.83507 9.71451e-11 Final line search alpha, max atom move = 1 9.71451e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4402 | 1.4402 | 1.4402 | 0.0 | 80.24 Neigh | 0.12831 | 0.12831 | 0.12831 | 0.0 | 7.15 Comm | 0.065909 | 0.065909 | 0.065909 | 0.0 | 3.67 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.06 Other | | 0.1592 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 140 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 : 1605949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605949 -825.87234 -825.87234 -1062.9277 393.35718 -381.43972 -3200.7005 -825.87234 0 1606000 -825.88457 -825.88457 -35.477517 -76.847621 -42.265461 12.680532 -825.88457 0 1606100 -825.88503 -825.88503 12.457613 -19.520295 -83.390678 140.28381 -825.88503 0 1606200 -825.88504 -825.88504 -0.47172725 -4.5681621 1.3409479 1.8120324 -825.88504 0 1606300 -825.88504 -825.88504 0.55911239 1.2633944 -0.53968986 0.95363263 -825.88504 0 1606400 -825.88504 -825.88504 0.24919986 -0.15294664 0.85511341 0.045432804 -825.88504 0 1606500 -825.88504 -825.88504 0.027656335 0.056422495 -0.015872844 0.042419353 -825.88504 0 1606600 -825.88504 -825.88504 7.9278912e-05 -7.9064662e-05 0.000184921 0.0001319804 -825.88504 0 1606700 -825.88504 -825.88504 -3.4048386e-06 -1.6195703e-06 -5.3284393e-06 -3.2665061e-06 -825.88504 0 1606800 -825.88504 -825.88504 -2.101001e-08 -2.978353e-08 -1.7376426e-08 -1.5870075e-08 -825.88504 0 1606816 -825.88504 -825.88504 -2.3690031e-08 -6.2478191e-08 6.7360971e-09 -1.5327998e-08 -825.88504 0 Loop time of 1.27177 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.872337186 -825.885044663 -825.885044663 Force two-norm initial, final = 3.95782 8.88357e-11 Force max component initial, final = 3.76465 7.34653e-11 Final line search alpha, max atom move = 1 7.34653e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96526 | 0.96526 | 0.96526 | 0.0 | 75.90 Neigh | 0.14965 | 0.14965 | 0.14965 | 0.0 | 11.77 Comm | 0.048592 | 0.048592 | 0.048592 | 0.0 | 3.82 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.06 Other | | 0.1073 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 163 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 : 1606816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606816 -826.17848 -826.17848 -1287.3442 490.6203 -461.10807 -3891.5449 -826.17848 0 1606900 -826.19731 -826.19731 -393.90337 -505.55643 -549.20463 -126.94906 -826.19731 0 1607000 -826.19777 -826.19777 -14.009734 -25.220964 -10.855114 -5.9531257 -826.19777 0 1607100 -826.19778 -826.19778 6.525194 12.863365 -2.9074368 9.6196542 -826.19778 0 1607200 -826.19778 -826.19778 -0.023000442 0.0019650681 -0.02001243 -0.050953964 -826.19778 0 1607300 -826.19778 -826.19778 -0.002746741 -0.0034219106 -0.0011287056 -0.0036896069 -826.19778 0 1607400 -826.19778 -826.19778 -1.1039364e-05 2.6255666e-06 -8.8861656e-06 -2.6857494e-05 -826.19778 0 1607500 -826.19778 -826.19778 -5.4771328e-07 -3.1722343e-06 4.9138791e-07 1.0377066e-06 -826.19778 0 1607600 -826.19778 -826.19778 -1.0440945e-08 2.4699581e-07 -1.5553355e-07 -1.227851e-07 -826.19778 0 1607700 -826.19778 -826.19778 -5.0568468e-08 -2.6897395e-09 -1.213196e-07 -2.7696059e-08 -826.19778 0 1607731 -826.19778 -826.19778 1.9225235e-08 3.6092435e-08 1.7262986e-09 1.9856972e-08 -826.19778 0 Loop time of 1.32114 on 1 procs for 915 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 = -826.178483189 -826.197782735 -826.197782735 Force two-norm initial, final = 4.8161 5.45896e-11 Force max component initial, final = 4.57606 4.24257e-11 Final line search alpha, max atom move = 1 4.24257e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 77.19 Neigh | 0.13726 | 0.13726 | 0.13726 | 0.0 | 10.39 Comm | 0.049869 | 0.049869 | 0.049869 | 0.0 | 3.77 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.06 Other | | 0.1132 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607731 -826.53994 -826.53994 -1483.1467 588.51138 -546.68329 -4491.2682 -826.53994 0 1607800 -826.56547 -826.56547 -34.545379 -38.563349 -81.170188 16.0974 -826.56547 0 1607900 -826.56605 -826.56605 -6.095202 3.2510718 -3.4709837 -18.065694 -826.56605 0 1608000 -826.56606 -826.56606 0.54191731 -3.3519861 1.9267975 3.0509404 -826.56606 0 1608100 -826.56606 -826.56606 -0.024423689 -1.1186767 -0.4466344 1.4920401 -826.56606 0 1608181 -826.56606 -826.56606 0.0044337879 -0.0036233698 0.010460987 0.0064637463 -826.56606 0 Loop time of 0.715758 on 1 procs for 450 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 = -826.53994037 -826.566056602 -826.566056602 Force two-norm initial, final = 5.56338 4.51986e-05 Force max component initial, final = 5.27966 1.22936e-05 Final line search alpha, max atom move = 1 1.22936e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5006 | 0.5006 | 0.5006 | 0.0 | 69.94 Neigh | 0.12993 | 0.12993 | 0.12993 | 0.0 | 18.15 Comm | 0.028711 | 0.028711 | 0.028711 | 0.0 | 4.01 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.05 Other | | 0.05605 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 142 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 : 1608181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608181 -826.94274 -826.94274 -1656.8973 616.70762 -654.96424 -4932.4352 -826.94274 0 1608200 -826.96947 -826.96947 -37.241614 10.332657 68.942679 -191.00018 -826.96947 0 1608300 -826.97421 -826.97421 6.7990419 6.351342 6.0980896 7.9476941 -826.97421 0 1608400 -826.97437 -826.97437 -3.1973801 -5.4982543 1.414071 -5.507957 -826.97437 0 1608500 -826.97438 -826.97438 -1.4844841 -2.388271 3.6197998 -5.6849812 -826.97438 0 1608600 -826.97438 -826.97438 0.50295472 1.1652517 0.43959595 -0.095983493 -826.97438 0 1608700 -826.97438 -826.97438 0.34629831 0.78960857 0.27422485 -0.024938479 -826.97438 0 1608716 -826.97438 -826.97438 0.071121866 0.038818304 0.057312273 0.11723502 -826.97438 0 Loop time of 0.907953 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 = -826.942744209 -826.974377864 -826.974377864 Force two-norm initial, final = 6.11028 0.000298825 Force max component initial, final = 5.79626 0.000137773 Final line search alpha, max atom move = 1 0.000137773 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63689 | 0.63689 | 0.63689 | 0.0 | 70.15 Neigh | 0.1679 | 0.1679 | 0.1679 | 0.0 | 18.49 Comm | 0.035257 | 0.035257 | 0.035257 | 0.0 | 3.88 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.05 Other | | 0.06732 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 182 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608716 -827.36099 -827.36099 -1656.691 662.27609 -713.48491 -4918.8643 -827.36099 0 1608800 -827.39306 -827.39306 97.980998 -9.4799046 261.78611 41.636786 -827.39306 0 1608900 -827.39345 -827.39345 4.5040719 -2.9025678 22.26503 -5.8502462 -827.39345 0 1609000 -827.39346 -827.39346 6.1422306 -4.8598453 16.956933 6.3296044 -827.39346 0 1609100 -827.39346 -827.39346 0.042775615 0.073463231 0.017140648 0.037722965 -827.39346 0 1609200 -827.39346 -827.39346 0.010246141 0.012350074 0.0053517574 0.013036592 -827.39346 0 1609300 -827.39346 -827.39346 0.0013148414 0.0025255863 0.001371095 4.7842908e-05 -827.39346 0 1609400 -827.39346 -827.39346 0.00063771122 0.00061079259 0.00084494394 0.00045739713 -827.39346 0 1609500 -827.39346 -827.39346 -2.5147544e-07 -2.7367973e-07 -2.58731e-07 -2.2201559e-07 -827.39346 0 1609588 -827.39346 -827.39346 -9.8992002e-09 1.2620211e-08 -1.920423e-10 -4.212577e-08 -827.39346 0 Loop time of 1.30927 on 1 procs for 872 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 = -827.360991614 -827.393458881 -827.393458881 Force two-norm initial, final = 6.11664 8.6109e-11 Force max component initial, final = 5.7781 4.94874e-11 Final line search alpha, max atom move = 1 4.94874e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98387 | 0.98387 | 0.98387 | 0.0 | 75.15 Neigh | 0.16388 | 0.16388 | 0.16388 | 0.0 | 12.52 Comm | 0.050133 | 0.050133 | 0.050133 | 0.0 | 3.83 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.1105 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 176 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 : 1609588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609588 -827.74765 -827.74765 -1499.9388 667.01788 -728.16534 -4438.6689 -827.74765 0 1609600 -827.76915 -827.76915 -29.197424 246.44356 -29.013402 -305.02243 -827.76915 0 1609700 -827.77438 -827.77438 84.963411 136.50263 72.391474 45.996127 -827.77438 0 1609800 -827.77446 -827.77446 -7.3684277 -9.9963027 1.9645771 -14.073557 -827.77446 0 1609900 -827.77446 -827.77446 0.16942423 1.0137336 0.27037156 -0.77583243 -827.77446 0 1610000 -827.77446 -827.77446 -1.7902079 -3.5608018 -1.1074115 -0.7024104 -827.77446 0 1610100 -827.77446 -827.77446 0.076159033 0.077595714 -0.21350735 0.36438873 -827.77446 0 1610200 -827.77446 -827.77446 -0.16876418 -0.073076191 -0.27154306 -0.1616733 -827.77446 0 1610300 -827.77446 -827.77446 0.017035064 0.065885965 0.057293203 -0.072073977 -827.77446 0 1610400 -827.77446 -827.77446 0.001395475 0.0024312979 0.0038554621 -0.002100335 -827.77446 0 1610500 -827.77446 -827.77446 0.00050021363 -0.00044541753 0.0012513755 0.0006946829 -827.77446 0 1610600 -827.77446 -827.77446 7.5604986e-05 -2.188977e-05 0.00014810553 0.0001005992 -827.77446 0 1610700 -827.77446 -827.77446 -1.8398405e-05 -2.5867394e-05 -8.9937921e-06 -2.0334028e-05 -827.77446 0 1610800 -827.77446 -827.77446 2.1670607e-07 2.2190162e-08 3.0053896e-07 3.2738909e-07 -827.77446 0 1610811 -827.77446 -827.77446 2.7852132e-09 -3.1936217e-08 1.0505752e-08 2.9786105e-08 -827.77446 0 Loop time of 1.76604 on 1 procs for 1223 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 = -827.747645675 -827.774460809 -827.774460809 Force two-norm initial, final = 5.54738 5.49233e-11 Force max component initial, final = 5.21209 3.74826e-11 Final line search alpha, max atom move = 1 3.74826e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3713 | 1.3713 | 1.3713 | 0.0 | 77.65 Neigh | 0.17665 | 0.17665 | 0.17665 | 0.0 | 10.00 Comm | 0.066004 | 0.066004 | 0.066004 | 0.0 | 3.74 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0010684 | 0.0010684 | 0.0010684 | 0.0 | 0.06 Other | | 0.1508 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 192 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610811 -828.03659 -828.03659 -1112.5198 615.05929 -698.3263 -3254.2924 -828.03659 0 1610900 -828.05065 -828.05065 -30.295131 -44.25007 -67.341292 20.705969 -828.05065 0 1611000 -828.05088 -828.05088 -15.355615 -14.817108 -9.2376895 -22.012048 -828.05088 0 1611100 -828.05089 -828.05089 -7.9530042 -8.4521298 5.1031765 -20.510059 -828.05089 0 1611200 -828.05089 -828.05089 0.96037356 3.3545386 1.230797 -1.704215 -828.05089 0 1611300 -828.05089 -828.05089 0.006741258 -0.017061942 0.29834596 -0.26106024 -828.05089 0 1611400 -828.05089 -828.05089 -0.0005835653 0.0042310539 0.003225489 -0.0092072389 -828.05089 0 1611500 -828.05089 -828.05089 -1.2532216e-05 -2.4277933e-06 -2.1822286e-05 -1.3346569e-05 -828.05089 0 1611598 -828.05089 -828.05089 3.436065e-08 2.9161654e-08 3.4558977e-08 3.9361318e-08 -828.05089 0 Loop time of 1.15268 on 1 procs for 787 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 = -828.036593587 -828.050886532 -828.050886532 Force two-norm initial, final = 4.12585 7.30683e-11 Force max component initial, final = 3.82009 4.62074e-11 Final line search alpha, max atom move = 1 4.62074e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88609 | 0.88609 | 0.88609 | 0.0 | 76.87 Neigh | 0.12464 | 0.12464 | 0.12464 | 0.0 | 10.81 Comm | 0.043306 | 0.043306 | 0.043306 | 0.0 | 3.76 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.06 Other | | 0.09785 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 135 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611598 -828.15041 -828.15041 -400.64182 568.21377 -550.22045 -1219.9188 -828.15041 0 1611600 -828.15058 -828.15058 -187.46973 -298.36023 -207.14817 -56.900788 -828.15058 0 1611700 -828.15247 -828.15247 -6.6226024 14.933301 4.1124865 -38.913594 -828.15247 0 1611800 -828.15248 -828.15248 -5.6174742 3.0848405 -14.967546 -4.969717 -828.15248 0 1611900 -828.15248 -828.15248 -0.36375885 -0.93782411 -0.17891413 0.025461687 -828.15248 0 1612000 -828.15248 -828.15248 0.053575103 0.25912036 -0.062615198 -0.035779852 -828.15248 0 1612100 -828.15248 -828.15248 -0.010509127 -0.027725119 -0.019968603 0.016166341 -828.15248 0 1612200 -828.15248 -828.15248 -0.00028037052 -8.0114505e-05 -0.00044591784 -0.00031507923 -828.15248 0 1612300 -828.15248 -828.15248 -1.3586895e-06 2.021056e-07 -2.3093804e-06 -1.9687938e-06 -828.15248 0 1612392 -828.15248 -828.15248 -5.3613757e-09 -7.5405218e-09 -7.6877431e-09 -8.558624e-10 -828.15248 0 Loop time of 1.12943 on 1 procs for 794 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 = -828.150414388 -828.15248443 -828.15248443 Force two-norm initial, final = 1.75921 3.08387e-11 Force max component initial, final = 1.43168 9.02226e-12 Final line search alpha, max atom move = 1 9.02226e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89118 | 0.89118 | 0.89118 | 0.0 | 78.91 Neigh | 0.098112 | 0.098112 | 0.098112 | 0.0 | 8.69 Comm | 0.041516 | 0.041516 | 0.041516 | 0.0 | 3.68 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.09778 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1612392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612392 -828.03738 -828.03738 489.95231 415.6964 -308.9864 1363.1469 -828.03738 0 1612400 -828.03893 -828.03893 -123.65749 -200.69823 -69.893899 -100.38035 -828.03893 0 1612500 -828.03967 -828.03967 -0.16376269 6.0229356 17.913794 -24.428017 -828.03967 0 1612600 -828.03969 -828.03969 -4.5113398 -4.5348451 -4.5473669 -4.4518075 -828.03969 0 1612700 -828.0397 -828.0397 -1.7291397 -0.55708778 -4.2764508 -0.35388057 -828.0397 0 1612800 -828.0397 -828.0397 0.06073556 -0.038484691 0.16778846 0.052902915 -828.0397 0 1612813 -828.0397 -828.0397 -0.01162335 0.0535996 -0.065457778 -0.023011874 -828.0397 0 Loop time of 0.649284 on 1 procs for 421 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 = -828.037379445 -828.03969513 -828.03969513 Force two-norm initial, final = 1.77462 0.000161054 Force max component initial, final = 1.59965 7.68247e-05 Final line search alpha, max atom move = 1 7.68247e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47321 | 0.47321 | 0.47321 | 0.0 | 72.88 Neigh | 0.098454 | 0.098454 | 0.098454 | 0.0 | 15.16 Comm | 0.025075 | 0.025075 | 0.025075 | 0.0 | 3.86 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.05 Other | | 0.05209 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 107 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 : 1612813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612813 -827.7095 -827.7095 1386.0194 221.47378 -58.299109 3994.8834 -827.7095 0 1612900 -827.72794 -827.72794 136.45599 280.41041 166.77794 -37.820371 -827.72794 0 1613000 -827.72828 -827.72828 19.685945 8.7191612 29.713527 20.625148 -827.72828 0 1613100 -827.72828 -827.72828 -3.8554741 -8.3799745 -0.95240959 -2.2340382 -827.72828 0 1613200 -827.72828 -827.72828 -0.37372176 -2.0523847 -0.97917303 1.9103924 -827.72828 0 1613300 -827.72828 -827.72828 0.079679408 0.028002976 0.2058728 0.0051624453 -827.72828 0 1613400 -827.72828 -827.72828 -0.11920512 -0.14197116 -0.0594384 -0.15620582 -827.72828 0 1613500 -827.72828 -827.72828 -0.0098409951 -0.064797821 0.042170601 -0.0068957654 -827.72828 0 1613549 -827.72828 -827.72828 0.14114284 0.17082252 0.13697063 0.11563535 -827.72828 0 Loop time of 1.11327 on 1 procs for 736 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 = -827.709499072 -827.728284555 -827.728284555 Force two-norm initial, final = 4.89329 0.000291955 Force max component initial, final = 4.68842 0.000200543 Final line search alpha, max atom move = 1 0.000200543 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82701 | 0.82701 | 0.82701 | 0.0 | 74.29 Neigh | 0.15132 | 0.15132 | 0.15132 | 0.0 | 13.59 Comm | 0.042824 | 0.042824 | 0.042824 | 0.0 | 3.85 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.06 Other | | 0.09131 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 163 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613549 -827.24027 -827.24027 2065.9291 -14.718797 166.2644 6046.2417 -827.24027 0 1613600 -827.27857 -827.27857 27.587792 62.448169 -17.995977 38.311184 -827.27857 0 1613700 -827.28073 -827.28073 33.006343 243.39933 -130.44034 -13.939968 -827.28073 0 1613800 -827.28083 -827.28083 -14.841936 0.61981277 -80.453239 35.307619 -827.28083 0 1613900 -827.28084 -827.28084 2.8437282 7.9156836 2.0666418 -1.4511406 -827.28084 0 1614000 -827.28084 -827.28084 -1.6183974 -2.2413426 1.1037714 -3.717621 -827.28084 0 1614100 -827.28084 -827.28084 -0.77649089 -1.7904735 -0.0023568741 -0.53664233 -827.28084 0 1614200 -827.28084 -827.28084 -0.011035588 -0.004076427 0.0010184609 -0.030048797 -827.28084 0 1614300 -827.28084 -827.28084 0.15363753 0.15239539 0.15673371 0.15178349 -827.28084 0 1614400 -827.28084 -827.28084 -0.00034977585 -7.2177972e-06 -0.00038215049 -0.00065995926 -827.28084 0 1614500 -827.28084 -827.28084 0.0001720954 0.0001359659 0.0001469214 0.0002333989 -827.28084 0 1614522 -827.28084 -827.28084 -1.0653448e-05 1.7485744e-05 2.0601876e-05 -7.0047964e-05 -827.28084 0 Loop time of 1.52143 on 1 procs for 973 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.240266171 -827.280843803 -827.280843803 Force two-norm initial, final = 7.39175 8.99848e-08 Force max component initial, final = 7.09774 8.22237e-08 Final line search alpha, max atom move = 1 8.22237e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0927 | 1.0927 | 1.0927 | 0.0 | 71.82 Neigh | 0.24751 | 0.24751 | 0.24751 | 0.0 | 16.27 Comm | 0.059387 | 0.059387 | 0.059387 | 0.0 | 3.90 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.06 Other | | 0.1208 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 269 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614522 -826.71646 -826.71646 2383.9256 -236.89401 286.59815 7102.0727 -826.71646 0 1614600 -826.77045 -826.77045 -67.033308 -132.30169 -39.097554 -29.700679 -826.77045 0 1614700 -826.77084 -826.77084 -22.740417 13.562721 -52.808276 -28.975697 -826.77084 0 1614800 -826.77086 -826.77086 0.59023864 1.0603626 0.26779624 0.44255704 -826.77086 0 1614900 -826.77086 -826.77086 1.2753376 0.43239606 1.8466349 1.5469819 -826.77086 0 1615000 -826.77086 -826.77086 1.0980719 2.1866733 0.43209891 0.67544362 -826.77086 0 1615100 -826.77086 -826.77086 0.3878418 0.21878654 0.61895718 0.32578166 -826.77086 0 1615200 -826.77086 -826.77086 0.10106585 0.16340802 0.011946678 0.12784284 -826.77086 0 1615300 -826.77086 -826.77086 0.044329884 0.085022982 -0.13691191 0.18487858 -826.77086 0 1615400 -826.77086 -826.77086 0.00081261413 0.0028146698 -0.0080259829 0.0076491555 -826.77086 0 1615500 -826.77086 -826.77086 4.9316956e-06 1.563315e-05 -3.314844e-05 3.2310377e-05 -826.77086 0 1615600 -826.77086 -826.77086 8.4853421e-08 -3.3677081e-07 5.523855e-07 3.8945567e-08 -826.77086 0 1615700 -826.77086 -826.77086 -2.3731567e-07 -1.8397139e-07 -1.5167587e-07 -3.7629974e-07 -826.77086 0 1615715 -826.77086 -826.77086 -1.3609128e-08 4.6137615e-08 -2.1076416e-08 -6.5888582e-08 -826.77086 0 Loop time of 1.73323 on 1 procs for 1193 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.716463928 -826.770859742 -826.770859742 Force two-norm initial, final = 8.69021 1.5185e-10 Force max component initial, final = 8.34045 7.73717e-11 Final line search alpha, max atom move = 1 7.73717e-11 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 77.22 Neigh | 0.17907 | 0.17907 | 0.17907 | 0.0 | 10.33 Comm | 0.065075 | 0.065075 | 0.065075 | 0.0 | 3.75 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.1494 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 193 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615715 -826.19914 -826.19914 2451.7385 -360.81317 342.96515 7373.0634 -826.19914 0 1615800 -826.25579 -826.25579 64.478351 84.961105 69.405043 39.068904 -826.25579 0 1615900 -826.25627 -826.25627 -16.428976 -8.7647251 -35.6724 -4.849804 -826.25627 0 1616000 -826.25628 -826.25628 -0.57257944 -2.5699229 -2.689856 3.5420406 -826.25628 0 1616100 -826.25628 -826.25628 -0.76386575 -0.413271 -1.1095512 -0.76877499 -826.25628 0 1616177 -826.25628 -826.25628 -0.02765249 -0.044947696 -0.018849242 -0.019160531 -826.25628 0 Loop time of 0.770353 on 1 procs for 462 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 = -826.199144763 -826.256283923 -826.256283923 Force two-norm initial, final = 9.0239 6.65432e-05 Force max component initial, final = 8.66263 5.28409e-05 Final line search alpha, max atom move = 1 5.28409e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51443 | 0.51443 | 0.51443 | 0.0 | 66.78 Neigh | 0.16519 | 0.16519 | 0.16519 | 0.0 | 21.44 Comm | 0.031935 | 0.031935 | 0.031935 | 0.0 | 4.15 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.06 Other | | 0.05827 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59558 ave 59558 max 59558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59558 Ave neighs/atom = 513.431 Neighbor list builds = 181 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616177 -825.72297 -825.72297 2296.5779 -481.70318 342.13331 7029.3036 -825.72297 0 1616200 -825.76963 -825.76963 -147.72687 -156.43621 -110.23348 -176.51092 -825.76963 0 1616300 -825.77441 -825.77441 50.447884 12.878247 84.650821 53.814583 -825.77441 0 1616400 -825.7745 -825.7745 11.252822 -4.6588177 5.614116 32.803168 -825.7745 0 1616500 -825.77452 -825.77452 -1.4580085 -0.82342149 -3.1809957 -0.36960821 -825.77452 0 1616600 -825.77452 -825.77452 -0.82631632 -1.6202569 -0.037188342 -0.82150368 -825.77452 0 1616700 -825.77452 -825.77452 -0.34473068 -0.38376303 -0.3154284 -0.33500062 -825.77452 0 1616800 -825.77452 -825.77452 -0.034307415 -0.019516931 -0.055195356 -0.028209958 -825.77452 0 1616900 -825.77452 -825.77452 0.0034127763 0.0025952818 0.0046036221 0.003039425 -825.77452 0 1617000 -825.77452 -825.77452 0.00012304464 -8.9743798e-05 5.9637804e-05 0.00039923991 -825.77452 0 1617100 -825.77452 -825.77452 1.3296372e-07 6.4684053e-07 1.7818309e-06 -2.0297802e-06 -825.77452 0 1617179 -825.77452 -825.77452 -1.8001733e-08 -1.4727163e-08 -2.2066989e-08 -1.7211048e-08 -825.77452 0 Loop time of 1.45398 on 1 procs for 1002 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 = -825.722968294 -825.774517177 -825.774517177 Force two-norm initial, final = 8.60963 4.83303e-11 Force max component initial, final = 8.26273 2.59499e-11 Final line search alpha, max atom move = 1 2.59499e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1223 | 1.1223 | 1.1223 | 0.0 | 77.19 Neigh | 0.152 | 0.152 | 0.152 | 0.0 | 10.45 Comm | 0.054614 | 0.054614 | 0.054614 | 0.0 | 3.76 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.06 Other | | 0.1239 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 165 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617179 -825.30509 -825.30509 2069.1021 -480.07129 319.95771 6367.4199 -825.30509 0 1617200 -825.34245 -825.34245 -422.31007 806.85431 -1948.0824 -125.70216 -825.34245 0 1617300 -825.34684 -825.34684 -12.813847 -13.564547 -11.355523 -13.521469 -825.34684 0 1617400 -825.34692 -825.34692 2.8481258 5.2295672 0.39576159 2.9190486 -825.34692 0 1617500 -825.34693 -825.34693 10.771207 9.6172519 12.296925 10.399443 -825.34693 0 1617600 -825.34693 -825.34693 1.6230797 1.1682993 0.72784158 2.9730982 -825.34693 0 1617700 -825.34693 -825.34693 0.073257941 -0.028357526 -0.082706184 0.33083753 -825.34693 0 1617800 -825.34693 -825.34693 0.13408813 -0.85467179 0.1840723 1.0728639 -825.34693 0 1617900 -825.34693 -825.34693 1.2311765 2.3294226 1.2518446 0.11226232 -825.34693 0 1618000 -825.34693 -825.34693 0.13770623 0.070181653 0.12412813 0.21880891 -825.34693 0 1618100 -825.34693 -825.34693 0.049309124 0.037470801 0.046703856 0.063752716 -825.34693 0 1618200 -825.34693 -825.34693 0.067224687 -0.008172489 0.21101531 -0.0011687584 -825.34693 0 1618300 -825.34693 -825.34693 0.029867349 -0.052428779 0.017403881 0.12462694 -825.34693 0 1618400 -825.34693 -825.34693 -1.202972e-06 -3.7675786e-05 3.0696263e-05 3.370607e-06 -825.34693 0 1618500 -825.34693 -825.34693 5.5663307e-08 -6.8729266e-08 1.3373016e-07 1.0198902e-07 -825.34693 0 1618568 -825.34693 -825.34693 8.3519152e-09 2.7681509e-08 -3.9126222e-08 3.6500458e-08 -825.34693 0 Loop time of 1.95511 on 1 procs for 1389 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 = -825.305090602 -825.346932543 -825.346932543 Force two-norm initial, final = 7.79756 1.07455e-10 Force max component initial, final = 7.48826 4.60313e-11 Final line search alpha, max atom move = 1 4.60313e-11 Iterations, force evaluations = 1389 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5504 | 1.5504 | 1.5504 | 0.0 | 79.30 Neigh | 0.159 | 0.159 | 0.159 | 0.0 | 8.13 Comm | 0.072318 | 0.072318 | 0.072318 | 0.0 | 3.70 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.06 Other | | 0.172 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 174 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618568 -824.95108 -824.95108 1784.6479 -463.36126 302.44735 5514.8577 -824.95108 0 1618600 -824.98012 -824.98012 -74.353474 186.31856 -212.46788 -196.9111 -824.98012 0 1618700 -824.98236 -824.98236 -12.407024 -2.8630805 -25.457526 -8.9004641 -824.98236 0 1618800 -824.98239 -824.98239 -2.5690304 4.9452881 -6.6931241 -5.9592552 -824.98239 0 1618900 -824.98239 -824.98239 -0.17019062 -1.5128829 0.032781816 0.96952926 -824.98239 0 1619000 -824.98239 -824.98239 -0.0815037 -0.2541721 -0.099262375 0.10892337 -824.98239 0 1619100 -824.98239 -824.98239 0.23939568 0.19507974 0.23173543 0.29137187 -824.98239 0 1619151 -824.98239 -824.98239 -0.12830151 -0.068974173 -0.22469067 -0.09123969 -824.98239 0 Loop time of 1.30326 on 1 procs for 583 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 = -824.951079733 -824.982388936 -824.982388936 Force two-norm initial, final = 6.75497 0.000388834 Force max component initial, final = 6.48846 0.000264449 Final line search alpha, max atom move = 1 0.000264449 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.029 | 1.029 | 1.029 | 0.0 | 78.95 Neigh | 0.16469 | 0.16469 | 0.16469 | 0.0 | 12.64 Comm | 0.036653 | 0.036653 | 0.036653 | 0.0 | 2.81 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.04 Other | | 0.07232 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 180 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619151 -824.6621 -824.6621 1441.548 -417.33926 229.44299 4512.5401 -824.6621 0 1619200 -824.68258 -824.68258 0.74302407 -144.02066 84.085635 62.164095 -824.68258 0 1619300 -824.68342 -824.68342 -44.132745 1.1136422 -48.73932 -84.772558 -824.68342 0 1619400 -824.68346 -824.68346 -1.9718007 -8.184386 0.10470172 2.1642822 -824.68346 0 1619500 -824.68346 -824.68346 -0.10684927 -0.99947109 0.19361552 0.48530776 -824.68346 0 1619600 -824.68346 -824.68346 0.08494124 1.041337 -0.33851647 -0.44799678 -824.68346 0 1619700 -824.68346 -824.68346 0.0073272335 0.077988963 -0.1744384 0.11843114 -824.68346 0 1619800 -824.68346 -824.68346 8.5060122e-06 8.0662223e-05 -3.1830409e-05 -2.3313777e-05 -824.68346 0 1619900 -824.68346 -824.68346 -5.2486939e-06 2.2133062e-07 1.1048367e-05 -2.7015779e-05 -824.68346 0 1619969 -824.68346 -824.68346 3.3989742e-08 4.8979319e-08 3.3332036e-08 1.9657871e-08 -824.68346 0 Loop time of 1.22864 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 = -824.662095757 -824.683461971 -824.683461971 Force two-norm initial, final = 5.53107 8.01916e-11 Force max component initial, final = 5.31127 5.76698e-11 Final line search alpha, max atom move = 1 5.76698e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91151 | 0.91151 | 0.91151 | 0.0 | 74.19 Neigh | 0.16745 | 0.16745 | 0.16745 | 0.0 | 13.63 Comm | 0.047682 | 0.047682 | 0.047682 | 0.0 | 3.88 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.1011 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 183 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619969 -824.43652 -824.43652 1127.5071 -331.20155 181.10584 3532.617 -824.43652 0 1620000 -824.44878 -824.44878 19.087008 -102.21709 190.99054 -31.512421 -824.44878 0 1620100 -824.44975 -824.44975 3.8754506 -6.9056103 14.9503 3.5816622 -824.44975 0 1620200 -824.44976 -824.44976 1.4609887 5.036553 -2.0188904 1.3653034 -824.44976 0 1620300 -824.44976 -824.44976 -0.97941998 -0.12452833 -3.6840831 0.87035147 -824.44976 0 1620400 -824.44976 -824.44976 0.02027034 -0.0018616157 0.054354128 0.0083185075 -824.44976 0 1620500 -824.44976 -824.44976 -0.0075660329 -0.0051674467 0.0050021922 -0.022532844 -824.44976 0 1620600 -824.44976 -824.44976 -0.00011554813 -0.00051836865 0.00010700526 6.4718992e-05 -824.44976 0 1620700 -824.44976 -824.44976 3.2334151e-06 3.8859112e-06 3.5699976e-06 2.2443365e-06 -824.44976 0 1620800 -824.44976 -824.44976 -1.4456498e-08 -1.7629498e-09 -4.7558186e-08 5.9516428e-09 -824.44976 0 1620870 -824.44976 -824.44976 2.9920601e-09 2.2019631e-08 -9.5913692e-09 -3.4520814e-09 -824.44976 0 Loop time of 1.28888 on 1 procs for 901 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 = -824.436515753 -824.449757781 -824.449757781 Force two-norm initial, final = 4.32953 3.41204e-11 Force max component initial, final = 4.15925 2.59331e-11 Final line search alpha, max atom move = 1 2.59331e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 77.97 Neigh | 0.12301 | 0.12301 | 0.12301 | 0.0 | 9.54 Comm | 0.048308 | 0.048308 | 0.048308 | 0.0 | 3.75 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.1116 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 134 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 : 1620870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620870 -824.27324 -824.27324 791.38588 -291.94585 118.68195 2547.4215 -824.27324 0 1620900 -824.27974 -824.27974 46.508302 66.782693 59.760109 12.982105 -824.27974 0 1621000 -824.28023 -824.28023 17.656735 43.080615 -20.619591 30.509181 -824.28023 0 1621100 -824.28024 -824.28024 1.5930217 -1.5536976 0.55950227 5.7732605 -824.28024 0 1621200 -824.28024 -824.28024 0.56537388 0.57509146 0.46296051 0.65806967 -824.28024 0 1621300 -824.28024 -824.28024 -0.42559212 -1.1305888 0.23403848 -0.38022601 -824.28024 0 1621400 -824.28024 -824.28024 0.022584323 -0.018756188 0.0072564788 0.079252679 -824.28024 0 1621500 -824.28024 -824.28024 0.00010984526 2.3432594e-05 0.00018729768 0.0001188055 -824.28024 0 1621580 -824.28024 -824.28024 -7.3580018e-09 -1.5535826e-08 -1.4041875e-08 7.5036957e-09 -824.28024 0 Loop time of 1.04514 on 1 procs for 710 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 = -824.273243236 -824.280243335 -824.280243335 Force two-norm initial, final = 3.12763 6.38631e-11 Force max component initial, final = 3.00008 1.83003e-11 Final line search alpha, max atom move = 1 1.83003e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79106 | 0.79106 | 0.79106 | 0.0 | 75.69 Neigh | 0.12587 | 0.12587 | 0.12587 | 0.0 | 12.04 Comm | 0.039767 | 0.039767 | 0.039767 | 0.0 | 3.80 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.08769 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621580 -824.17064 -824.17064 516.57801 -168.04758 91.698704 1626.0829 -824.17064 0 1621600 -824.17316 -824.17316 21.75279 37.244901 46.442259 -18.428791 -824.17316 0 1621700 -824.17347 -824.17347 -15.17655 17.677676 -24.565549 -38.641776 -824.17347 0 1621800 -824.17347 -824.17347 -2.4607217 3.4208158 -2.3403744 -8.4626065 -824.17347 0 1621900 -824.17347 -824.17347 -0.020951858 -0.030524185 -0.010197081 -0.022134309 -824.17347 0 1621996 -824.17347 -824.17347 0.0042513241 -0.011249068 0.0075326079 0.016470432 -824.17347 0 Loop time of 0.659709 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 = -824.170641861 -824.173473426 -824.173473426 Force two-norm initial, final = 1.99282 2.52358e-05 Force max component initial, final = 1.91539 1.94008e-05 Final line search alpha, max atom move = 1 1.94008e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46289 | 0.46289 | 0.46289 | 0.0 | 70.17 Neigh | 0.11731 | 0.11731 | 0.11731 | 0.0 | 17.78 Comm | 0.026557 | 0.026557 | 0.026557 | 0.0 | 4.03 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.06 Other | | 0.05251 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621996 -824.12799 -824.12799 228.37054 -30.793278 35.852903 680.05199 -824.12799 0 1622000 -824.12811 -824.12811 -466.81763 -774.31336 -782.10475 155.96521 -824.12811 0 1622100 -824.1285 -824.1285 -10.739781 -15.004653 -23.498642 6.2839534 -824.1285 0 1622200 -824.1285 -824.1285 -0.56547301 -1.7727471 -0.47197515 0.54830319 -824.1285 0 1622300 -824.1285 -824.1285 -0.31682764 -0.77187263 0.18579506 -0.36440536 -824.1285 0 1622400 -824.1285 -824.1285 0.020448813 -0.059462176 0.11902492 0.0017836949 -824.1285 0 1622500 -824.1285 -824.1285 0.019036271 0.015378181 0.028822997 0.012907635 -824.1285 0 1622600 -824.1285 -824.1285 -5.6176078e-05 5.9821573e-05 -0.00018883123 -3.9518573e-05 -824.1285 0 1622700 -824.1285 -824.1285 -5.9933495e-07 2.5747986e-05 -3.7219086e-06 -2.3824083e-05 -824.1285 0 1622752 -824.1285 -824.1285 -9.217495e-07 2.4773851e-07 -1.5995599e-06 -1.4134272e-06 -824.1285 0 Loop time of 1.05241 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.127990958 -824.128499856 -824.128499856 Force two-norm initial, final = 0.830235 3.2088e-09 Force max component initial, final = 0.801145 1.88448e-09 Final line search alpha, max atom move = 1 1.88448e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83065 | 0.83065 | 0.83065 | 0.0 | 78.93 Neigh | 0.087431 | 0.087431 | 0.087431 | 0.0 | 8.31 Comm | 0.039545 | 0.039545 | 0.039545 | 0.0 | 3.76 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.06 Other | | 0.09401 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 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 : 1622752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622752 -824.14466 -824.14466 -85.088152 14.405126 -17.400259 -252.26932 -824.14466 0 1622800 -824.14473 -824.14473 13.015732 15.118734 1.4654818 22.462981 -824.14473 0 1622900 -824.14473 -824.14473 0.097728858 0.60935273 1.2103073 -1.5264735 -824.14473 0 1623000 -824.14473 -824.14473 -0.045257602 -0.090862197 -0.21863049 0.17371988 -824.14473 0 1623100 -824.14473 -824.14473 -0.052158507 -0.018630704 0.044908758 -0.18275358 -824.14473 0 1623200 -824.14473 -824.14473 2.2066055e-05 0.000349425 0.00070327997 -0.00098650681 -824.14473 0 1623300 -824.14473 -824.14473 4.4817841e-06 5.800355e-06 4.4750184e-06 3.1699788e-06 -824.14473 0 1623400 -824.14473 -824.14473 2.9845619e-07 1.3573146e-07 2.3964129e-07 5.1999583e-07 -824.14473 0 1623431 -824.14473 -824.14473 3.7875622e-09 7.0441396e-09 2.7604739e-09 1.5580732e-09 -824.14473 0 Loop time of 0.923143 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.144663234 -824.144727871 -824.144727871 Force two-norm initial, final = 0.307199 1.32945e-11 Force max component initial, final = 0.297206 8.29873e-12 Final line search alpha, max atom move = 1 8.29873e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76244 | 0.76244 | 0.76244 | 0.0 | 82.59 Neigh | 0.042199 | 0.042199 | 0.042199 | 0.0 | 4.57 Comm | 0.03305 | 0.03305 | 0.03305 | 0.0 | 3.58 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.07 Other | | 0.08468 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 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 : 1623431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623431 -824.22108 -824.22108 -340.59788 128.08603 -43.106003 -1106.7737 -824.22108 0 1623500 -824.22245 -824.22245 -4.5785249 -87.362967 89.928866 -16.301474 -824.22245 0 1623600 -824.22249 -824.22249 -1.0607585 -1.1064537 -0.51828133 -1.5575406 -824.22249 0 1623700 -824.22249 -824.22249 0.46001197 -0.26647363 0.58990961 1.0565999 -824.22249 0 1623800 -824.22249 -824.22249 -0.0053888212 -0.050609577 -0.14625733 0.18070044 -824.22249 0 1623900 -824.22249 -824.22249 -0.012464606 0.0060238185 -0.0036641028 -0.039753535 -824.22249 0 1624000 -824.22249 -824.22249 0.0084791213 0.017292389 0.0032440775 0.0049008968 -824.22249 0 1624100 -824.22249 -824.22249 0.00018445642 0.00030886517 -0.0003412344 0.00058573849 -824.22249 0 1624200 -824.22249 -824.22249 -1.5322367e-07 4.5849511e-06 -2.483958e-06 -2.5606641e-06 -824.22249 0 1624252 -824.22249 -824.22249 -1.1576179e-08 6.8819458e-08 -7.8107509e-08 -2.5440487e-08 -824.22249 0 Loop time of 1.15082 on 1 procs for 821 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 = -824.221076721 -824.222493116 -824.222493116 Force two-norm initial, final = 1.35843 2.88021e-10 Force max component initial, final = 1.3039 9.20115e-11 Final line search alpha, max atom move = 1 9.20115e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90553 | 0.90553 | 0.90553 | 0.0 | 78.69 Neigh | 0.096482 | 0.096482 | 0.096482 | 0.0 | 8.38 Comm | 0.042741 | 0.042741 | 0.042741 | 0.0 | 3.71 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.06 Other | | 0.1052 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624252 -824.35753 -824.35753 -618.03193 214.49179 -97.99695 -1970.5906 -824.35753 0 1624300 -824.3619 -824.3619 -41.284541 -25.906753 -5.7664391 -92.180432 -824.3619 0 1624400 -824.36208 -824.36208 2.2939092 2.7012417 3.8168458 0.36363992 -824.36208 0 1624500 -824.36208 -824.36208 0.77306973 1.5432505 1.2471019 -0.47114326 -824.36208 0 1624600 -824.36208 -824.36208 0.0042086741 0.21073459 -0.10773882 -0.090369744 -824.36208 0 1624700 -824.36208 -824.36208 -0.027114626 -0.00077969059 -0.050840754 -0.029723434 -824.36208 0 1624800 -824.36208 -824.36208 -0.00053461876 -0.00061498531 0.00012882864 -0.0011176996 -824.36208 0 1624900 -824.36208 -824.36208 -0.00038242188 -0.00047341112 -0.00054140255 -0.00013245197 -824.36208 0 1625000 -824.36208 -824.36208 -5.6242763e-06 -9.8075752e-06 -1.2336744e-06 -5.8315792e-06 -824.36208 0 1625087 -824.36208 -824.36208 2.1842698e-08 -4.2304802e-09 1.4109145e-08 5.5649429e-08 -824.36208 0 Loop time of 1.18038 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 = -824.357527093 -824.3620821 -824.3620821 Force two-norm initial, final = 2.41747 7.33239e-11 Force max component initial, final = 2.32136 6.55552e-11 Final line search alpha, max atom move = 1 6.55552e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91856 | 0.91856 | 0.91856 | 0.0 | 77.82 Neigh | 0.11322 | 0.11322 | 0.11322 | 0.0 | 9.59 Comm | 0.0447 | 0.0447 | 0.0447 | 0.0 | 3.79 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.06 Other | | 0.1031 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 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 : 1625087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625087 -824.55549 -824.55549 -890.85148 267.89676 -135.1333 -2805.3179 -824.55549 0 1625100 -824.56302 -824.56302 138.21247 23.267611 175.57087 215.79894 -824.56302 0 1625200 -824.56482 -824.56482 54.922298 -9.3810581 78.915855 95.232098 -824.56482 0 1625300 -824.56491 -824.56491 6.4308173 0.49981297 3.6048323 15.187807 -824.56491 0 1625400 -824.56492 -824.56492 0.33948685 -0.47814653 1.4765163 0.020090814 -824.56492 0 1625500 -824.56492 -824.56492 0.2293456 4.7688828 -0.33987517 -3.7409708 -824.56492 0 1625600 -824.56492 -824.56492 0.066894081 0.065982304 0.16318229 -0.028482349 -824.56492 0 1625700 -824.56492 -824.56492 -0.018416059 -0.0032931726 0.047672103 -0.099627107 -824.56492 0 1625800 -824.56492 -824.56492 0.020466326 0.01583039 0.015366017 0.03020257 -824.56492 0 1625844 -824.56492 -824.56492 -6.5881937e-05 -0.0018130516 -0.0010376189 0.0026530247 -824.56492 0 Loop time of 1.1151 on 1 procs for 757 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 = -824.555492738 -824.564917562 -824.564917562 Force two-norm initial, final = 3.43734 9.29499e-06 Force max component initial, final = 3.30415 3.12478e-06 Final line search alpha, max atom move = 1 3.12478e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83224 | 0.83224 | 0.83224 | 0.0 | 74.63 Neigh | 0.14549 | 0.14549 | 0.14549 | 0.0 | 13.05 Comm | 0.043197 | 0.043197 | 0.043197 | 0.0 | 3.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.06 Other | | 0.09336 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 160 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 : 1625844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625844 -824.81653 -824.81653 -1152.5226 332.88085 -180.47259 -3609.976 -824.81653 0 1625900 -824.83175 -824.83175 52.39834 64.527884 42.369424 50.297712 -824.83175 0 1626000 -824.83243 -824.83243 2.7437987 10.294172 1.9689468 -4.0317224 -824.83243 0 1626100 -824.83248 -824.83248 -1.6251132 -2.9939031 -1.4482457 -0.43319084 -824.83248 0 1626200 -824.83248 -824.83248 0.3055856 0.57856902 -1.8490041 2.1871919 -824.83248 0 1626300 -824.83248 -824.83248 -0.17416181 0.8553268 -1.0602469 -0.31756529 -824.83248 0 1626400 -824.83248 -824.83248 -0.029103915 -0.013196612 0.23097727 -0.3050924 -824.83248 0 1626500 -824.83248 -824.83248 -0.023222688 0.81201609 -0.80773864 -0.073945516 -824.83248 0 1626600 -824.83248 -824.83248 -0.011709874 -0.01331122 0.0045587371 -0.026377138 -824.83248 0 1626700 -824.83248 -824.83248 -7.1334532e-05 -0.00013058583 0.00010467232 -0.00018809008 -824.83248 0 1626706 -824.83248 -824.83248 -7.5775603e-05 0.00067016045 0.00070879669 -0.0016062839 -824.83248 0 Loop time of 1.2921 on 1 procs for 862 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.816532007 -824.832477266 -824.832477266 Force two-norm initial, final = 4.42309 2.43331e-06 Force max component initial, final = 4.25092 1.89148e-06 Final line search alpha, max atom move = 1 1.89148e-06 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95068 | 0.95068 | 0.95068 | 0.0 | 73.58 Neigh | 0.18341 | 0.18341 | 0.18341 | 0.0 | 14.19 Comm | 0.050423 | 0.050423 | 0.050423 | 0.0 | 3.90 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.06 Other | | 0.1067 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 202 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626706 -825.14165 -825.14165 -1422.3509 369.35938 -238.89192 -4397.5201 -825.14165 0 1626800 -825.16554 -825.16554 9.512061 67.745577 42.676106 -81.885501 -825.16554 0 1626900 -825.16566 -825.16566 -4.9131982 -3.0531137 -6.6307124 -5.0557684 -825.16566 0 1627000 -825.16566 -825.16566 0.98085765 0.29131591 2.2779737 0.37328339 -825.16566 0 1627100 -825.16566 -825.16566 -0.014357691 -0.016037123 0.076641585 -0.10367753 -825.16566 0 1627200 -825.16566 -825.16566 -0.038134191 0.33202115 -0.11249106 -0.33393266 -825.16566 0 1627300 -825.16566 -825.16566 -0.050393418 -0.08930011 -0.090535897 0.028655755 -825.16566 0 1627400 -825.16566 -825.16566 -0.011886654 -0.092171983 -0.093401972 0.14991399 -825.16566 0 1627500 -825.16566 -825.16566 0.0026838142 0.0022609951 0.0051183449 0.00067210252 -825.16566 0 1627600 -825.16566 -825.16566 1.3845314e-05 -3.7417662e-05 -1.8547675e-05 9.7501279e-05 -825.16566 0 1627700 -825.16566 -825.16566 -7.6462273e-06 -6.1008954e-06 -1.1463259e-05 -5.3745274e-06 -825.16566 0 1627800 -825.16566 -825.16566 -3.9745404e-07 -1.113625e-06 -1.2410006e-06 1.1622635e-06 -825.16566 0 1627810 -825.16566 -825.16566 -2.6515302e-08 1.1198338e-07 -1.632756e-07 -2.8253687e-08 -825.16566 0 Loop time of 1.62771 on 1 procs for 1104 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 = -825.141648932 -825.165664016 -825.165664016 Force two-norm initial, final = 5.38482 2.79485e-10 Force max component initial, final = 5.17676 1.92146e-10 Final line search alpha, max atom move = 1 1.92146e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 74.78 Neigh | 0.20928 | 0.20928 | 0.20928 | 0.0 | 12.86 Comm | 0.063249 | 0.063249 | 0.063249 | 0.0 | 3.89 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.06 Other | | 0.1368 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 Neighbor list builds = 230 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627810 -825.53063 -825.53063 -1670.6811 388.92334 -274.51244 -5126.4543 -825.53063 0 1627900 -825.5629 -825.5629 128.55941 52.581502 236.11317 96.983566 -825.5629 0 1628000 -825.56367 -825.56367 -2.3022266 8.8907058 -16.041581 0.24419552 -825.56367 0 1628100 -825.56368 -825.56368 -2.6241235 -2.4888752 -2.8778986 -2.5055966 -825.56368 0 1628200 -825.56368 -825.56368 -0.10753753 0.067373368 -0.13944183 -0.25054412 -825.56368 0 1628300 -825.56368 -825.56368 -0.077045621 -0.37810753 -0.27389705 0.42086772 -825.56368 0 1628391 -825.56368 -825.56368 0.0032923082 -0.021302128 0.013269105 0.017909947 -825.56368 0 Loop time of 0.94073 on 1 procs for 581 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 = -825.530628122 -825.563683446 -825.563683446 Force two-norm initial, final = 6.27264 3.64549e-05 Force max component initial, final = 6.03268 2.50557e-05 Final line search alpha, max atom move = 1 2.50557e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64144 | 0.64144 | 0.64144 | 0.0 | 68.19 Neigh | 0.18753 | 0.18753 | 0.18753 | 0.0 | 19.93 Comm | 0.038391 | 0.038391 | 0.038391 | 0.0 | 4.08 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.05 Other | | 0.07277 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 Neighbor list builds = 206 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628391 -825.97868 -825.97868 -1858.0178 374.49737 -295.76978 -5652.7809 -825.97868 0 1628400 -826.00825 -826.00825 -1426.6384 -4316.7773 775.60575 -738.74378 -826.00825 0 1628500 -826.02038 -826.02038 20.420292 13.237808 28.90661 19.116457 -826.02038 0 1628600 -826.02055 -826.02055 -1.3859912 -4.4599121 -1.4224455 1.7243839 -826.02055 0 1628700 -826.02057 -826.02057 -2.7526757 -3.5737788 -3.5834326 -1.1008157 -826.02057 0 1628800 -826.02057 -826.02057 -0.012822138 0.28893161 0.77841838 -1.1058164 -826.02057 0 1628900 -826.02057 -826.02057 -0.0077003189 0.001502539 0.012687954 -0.037291449 -826.02057 0 1629000 -826.02057 -826.02057 -0.00011439119 -0.00061772471 0.00037630412 -0.00010175299 -826.02057 0 1629100 -826.02057 -826.02057 -2.3488022e-07 9.3630244e-07 1.3331485e-06 -2.9740916e-06 -826.02057 0 1629200 -826.02057 -826.02057 3.1623922e-08 1.3206488e-07 -6.8269317e-07 6.4550006e-07 -826.02057 0 1629222 -826.02057 -826.02057 -6.4368545e-09 1.6251085e-09 2.0273679e-08 -4.1209351e-08 -826.02057 0 Loop time of 1.24941 on 1 procs for 831 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 = -825.978677211 -826.020568036 -826.020568036 Force two-norm initial, final = 6.91861 7.70288e-11 Force max component initial, final = 6.64926 4.84752e-11 Final line search alpha, max atom move = 1 4.84752e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9183 | 0.9183 | 0.9183 | 0.0 | 73.50 Neigh | 0.17673 | 0.17673 | 0.17673 | 0.0 | 14.15 Comm | 0.049121 | 0.049121 | 0.049121 | 0.0 | 3.93 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.1044 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 192 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629222 -826.47373 -826.47373 -1980.1801 346.42624 -286.48114 -6000.4854 -826.47373 0 1629300 -826.521 -826.521 0.26507551 -59.85488 -117.41695 178.06706 -826.521 0 1629400 -826.52198 -826.52198 48.721298 -3.8162367 72.240005 77.740125 -826.52198 0 1629500 -826.52201 -826.52201 16.534936 32.767688 5.8715495 10.96557 -826.52201 0 1629600 -826.52202 -826.52202 7.9312416 9.3127043 5.869051 8.6119695 -826.52202 0 1629700 -826.52202 -826.52202 0.1327895 0.12125903 0.0010265464 0.27608292 -826.52202 0 1629800 -826.52202 -826.52202 0.02950912 0.071318922 -0.064779396 0.081987835 -826.52202 0 1629890 -826.52202 -826.52202 0.008831453 0.016003525 -0.0023792589 0.012870093 -826.52202 0 Loop time of 1.01106 on 1 procs for 668 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 = -826.473733273 -826.522019542 -826.522019542 Force two-norm initial, final = 7.3443 3.08087e-05 Force max component initial, final = 7.05499 1.88049e-05 Final line search alpha, max atom move = 1 1.88049e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7355 | 0.7355 | 0.7355 | 0.0 | 72.75 Neigh | 0.15039 | 0.15039 | 0.15039 | 0.0 | 14.87 Comm | 0.040243 | 0.040243 | 0.040243 | 0.0 | 3.98 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.06 Other | | 0.08418 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 166 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629890 -826.98928 -826.98928 -2029.0458 230.91837 -252.60453 -6065.4512 -826.98928 0 1629900 -827.02733 -827.02733 2379.3334 750.10317 3467.7817 2920.1153 -827.02733 0 1630000 -827.03909 -827.03909 -15.469493 -31.91191 -2.141242 -12.355326 -827.03909 0 1630100 -827.03934 -827.03934 -0.98965331 4.3929542 -4.5045942 -2.8573199 -827.03934 0 1630200 -827.03935 -827.03935 -4.4216334 10.531494 -23.311109 -0.48528536 -827.03935 0 1630288 -827.03936 -827.03936 0.0039718155 0.10414417 0.13905054 -0.23127926 -827.03936 0 Loop time of 0.71325 on 1 procs for 398 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 = -826.989280839 -827.039355161 -827.039355161 Force two-norm initial, final = 7.41722 0.0004525 Force max component initial, final = 7.12796 0.000271811 Final line search alpha, max atom move = 1 0.000271811 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43836 | 0.43836 | 0.43836 | 0.0 | 61.46 Neigh | 0.19369 | 0.19369 | 0.19369 | 0.0 | 27.16 Comm | 0.030765 | 0.030765 | 0.030765 | 0.0 | 4.31 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.05 Other | | 0.05002 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 214 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630288 -827.48129 -827.48129 -1868.9235 110.51132 -148.23549 -5569.0463 -827.48129 0 1630300 -827.51546 -827.51546 -299.2791 -21.431889 -398.0148 -478.39063 -827.51546 0 1630400 -827.52374 -827.52374 15.512679 22.381492 -31.13207 55.288614 -827.52374 0 1630500 -827.5241 -827.5241 33.691378 19.958019 22.964153 58.151961 -827.5241 0 1630600 -827.5241 -827.5241 3.5747261 1.040379 14.805998 -5.1221985 -827.5241 0 1630700 -827.52411 -827.52411 -0.37121547 -0.98566788 0.55895973 -0.68693825 -827.52411 0 1630800 -827.52411 -827.52411 -0.26189187 -1.089822 1.3566171 -1.0524707 -827.52411 0 1630900 -827.52411 -827.52411 0.20737351 0.86688593 0.050937111 -0.29570252 -827.52411 0 1631000 -827.52411 -827.52411 -0.005189109 -0.022561874 0.017979336 -0.010984789 -827.52411 0 1631100 -827.52411 -827.52411 -0.022706373 -0.035979845 -0.027702235 -0.0044370386 -827.52411 0 1631200 -827.52411 -827.52411 -9.0497844e-07 7.1309581e-05 0.00068017472 -0.00075419923 -827.52411 0 1631300 -827.52411 -827.52411 -2.8831573e-07 -2.2347899e-06 -2.9477178e-06 4.3175604e-06 -827.52411 0 1631339 -827.52411 -827.52411 -1.6426272e-07 -5.6981044e-07 1.5445804e-07 -7.7435747e-08 -827.52411 0 Loop time of 1.76871 on 1 procs for 1051 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 = -827.481288108 -827.524105435 -827.524105435 Force two-norm initial, final = 6.80977 7.0421e-10 Force max component initial, final = 6.54148 6.68938e-10 Final line search alpha, max atom move = 1 6.68938e-10 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1581 | 1.1581 | 1.1581 | 0.0 | 65.48 Neigh | 0.17368 | 0.17368 | 0.17368 | 0.0 | 9.82 Comm | 0.30562 | 0.30562 | 0.30562 | 0.0 | 17.28 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.05 Other | | 0.1302 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 192 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631339 -827.88197 -827.88197 -1517.1897 -86.220948 -39.82869 -4425.5194 -827.88197 0 1631400 -827.90812 -827.90812 -32.210639 14.262704 -51.471033 -59.423589 -827.90812 0 1631500 -827.9087 -827.9087 -6.2277909 -11.268704 10.688279 -18.102948 -827.9087 0 1631600 -827.90872 -827.90872 -0.92528642 -7.3842647 6.7976256 -2.1892202 -827.90872 0 1631700 -827.90873 -827.90873 -0.11064542 0.8314354 -0.59891292 -0.56445875 -827.90873 0 1631800 -827.90873 -827.90873 0.60128706 0.90752446 0.86023557 0.036101165 -827.90873 0 1631900 -827.90873 -827.90873 0.15186532 0.80150135 -0.47290501 0.12699962 -827.90873 0 1632000 -827.90873 -827.90873 0.11720217 -0.22539199 0.47667516 0.10032333 -827.90873 0 1632100 -827.90873 -827.90873 0.003587069 0.020215017 -0.4042972 0.39484339 -827.90873 0 1632200 -827.90873 -827.90873 -0.00029389236 -0.00040844045 -0.000343739 -0.00012949764 -827.90873 0 1632246 -827.90873 -827.90873 -1.0751499e-05 -0.00040579197 0.00034733956 2.6197912e-05 -827.90873 0 Loop time of 1.30723 on 1 procs for 907 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 = -827.881965304 -827.908726575 -827.908726575 Force two-norm initial, final = 5.41142 6.31854e-07 Force max component initial, final = 5.19607 4.76246e-07 Final line search alpha, max atom move = 1 4.76246e-07 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0066 | 1.0066 | 1.0066 | 0.0 | 77.00 Neigh | 0.13806 | 0.13806 | 0.13806 | 0.0 | 10.56 Comm | 0.049363 | 0.049363 | 0.049363 | 0.0 | 3.78 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.06 Other | | 0.1122 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 150 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632246 -828.11285 -828.11285 -868.24861 -300.36166 172.12287 -2476.5071 -828.11285 0 1632300 -828.12073 -828.12073 -32.996953 -0.73172892 -65.312277 -32.946854 -828.12073 0 1632400 -828.12101 -828.12101 -0.53687747 -5.541306 -0.015990178 3.9466638 -828.12101 0 1632500 -828.12102 -828.12102 5.3407278 2.9381944 37.869761 -24.785772 -828.12102 0 1632600 -828.12102 -828.12102 2.7133448e-05 -0.00039904366 0.0003324332 0.00014801081 -828.12102 0 1632700 -828.12102 -828.12102 -9.2878076e-06 -6.0789034e-05 -5.6890414e-05 8.9816025e-05 -828.12102 0 1632800 -828.12102 -828.12102 -2.0254366e-07 -1.8121207e-07 -1.6046122e-07 -2.659577e-07 -828.12102 0 1632899 -828.12102 -828.12102 9.3163074e-10 -1.6877005e-08 1.0663428e-08 9.00847e-09 -828.12102 0 Loop time of 0.961276 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.112845739 -828.121015814 -828.121015814 Force two-norm initial, final = 3.05599 5.36068e-11 Force max component initial, final = 2.90676 1.98052e-11 Final line search alpha, max atom move = 1 1.98052e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7213 | 0.7213 | 0.7213 | 0.0 | 75.04 Neigh | 0.12125 | 0.12125 | 0.12125 | 0.0 | 12.61 Comm | 0.037152 | 0.037152 | 0.037152 | 0.0 | 3.86 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.06 Other | | 0.08087 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 134 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 : 1632899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632899 -828.11915 -828.11915 -12.290341 -503.56355 429.55254 37.139992 -828.11915 0 1632900 -828.11918 -828.11918 17.742972 36.200367 9.3462554 7.6822937 -828.11918 0 1633000 -828.11919 -828.11919 0.27602028 0.57905649 0.41097875 -0.1619744 -828.11919 0 1633058 -828.11919 -828.11919 0.1531997 -0.10885805 0.30378927 0.26466789 -828.11919 0 Loop time of 0.220956 on 1 procs for 159 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 = -828.119147949 -828.119185388 -828.119185388 Force two-norm initial, final = 0.778079 0.000502384 Force max component initial, final = 0.590947 0.000356483 Final line search alpha, max atom move = 1 0.000356483 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18452 | 0.18452 | 0.18452 | 0.0 | 83.51 Neigh | 0.0090687 | 0.0090687 | 0.0090687 | 0.0 | 4.10 Comm | 0.0076742 | 0.0076742 | 0.0076742 | 0.0 | 3.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.07 Other | | 0.01951 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 1633058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633058 -827.91026 -827.91026 825.27112 -702.09496 654.30372 2523.6046 -827.91026 0 1633100 -827.91787 -827.91787 11.809533 -11.06464 -15.925357 62.418594 -827.91787 0 1633200 -827.91823 -827.91823 -10.486566 -1.0640617 -1.0554101 -29.340228 -827.91823 0 1633300 -827.91824 -827.91824 -0.60065564 -5.6801845 6.1275732 -2.2493556 -827.91824 0 1633400 -827.91824 -827.91824 0.9689274 0.44802634 1.8735079 0.58524796 -827.91824 0 1633447 -827.91824 -827.91824 -0.44046068 -0.30654971 -0.40162713 -0.6132052 -827.91824 0 Loop time of 0.62096 on 1 procs for 389 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 = -827.910264939 -827.918237771 -827.918237771 Force two-norm initial, final = 3.28861 0.000938067 Force max component initial, final = 2.96152 0.000719576 Final line search alpha, max atom move = 1 0.000719576 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4273 | 0.4273 | 0.4273 | 0.0 | 68.81 Neigh | 0.11954 | 0.11954 | 0.11954 | 0.0 | 19.25 Comm | 0.02531 | 0.02531 | 0.02531 | 0.0 | 4.08 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.06 Other | | 0.0484 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 132 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 : 1633447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633447 -827.55444 -827.55444 1508.5469 -733.47244 792.06818 4467.0449 -827.55444 0 1633500 -827.57687 -827.57687 -183.01498 177.63586 -585.45371 -141.22708 -827.57687 0 1633600 -827.5778 -827.5778 -6.3721488 -29.656343 -7.6827171 18.222614 -827.5778 0 1633700 -827.57781 -827.57781 2.7913468 6.153613 5.8527979 -3.6323706 -827.57781 0 1633800 -827.57781 -827.57781 1.6956524 6.4392206 -2.1430968 0.79083331 -827.57781 0 1633900 -827.57781 -827.57781 0.13949759 0.13498665 0.047799467 0.23570665 -827.57781 0 1634000 -827.57781 -827.57781 0.043946492 0.042608935 0.11104205 -0.021811507 -827.57781 0 1634100 -827.57781 -827.57781 0.075460129 -0.018709253 0.073667464 0.17142218 -827.57781 0 1634200 -827.57781 -827.57781 0.18770185 0.12576305 0.26002763 0.17731486 -827.57781 0 1634300 -827.57781 -827.57781 -0.00027551927 -0.00035986669 -0.00012277697 -0.00034391413 -827.57781 0 1634400 -827.57781 -827.57781 8.4919704e-05 0.00010886447 7.2262474e-05 7.3632171e-05 -827.57781 0 1634492 -827.57781 -827.57781 1.2890244e-07 2.7966015e-07 -1.3423725e-07 2.4128442e-07 -827.57781 0 Loop time of 1.49115 on 1 procs for 1045 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 = -827.554442007 -827.577811728 -827.577811728 Force two-norm initial, final = 5.60814 4.98791e-10 Force max component initial, final = 5.24303 3.28388e-10 Final line search alpha, max atom move = 1 3.28388e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1533 | 1.1533 | 1.1533 | 0.0 | 77.34 Neigh | 0.14887 | 0.14887 | 0.14887 | 0.0 | 9.98 Comm | 0.057022 | 0.057022 | 0.057022 | 0.0 | 3.82 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.06 Other | | 0.1309 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 162 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634492 -827.1359 -827.1359 1849.1528 -807.09691 855.32169 5499.2335 -827.1359 0 1634500 -827.15894 -827.15894 -648.34097 -210.37764 -1393.3836 -341.26167 -827.15894 0 1634600 -827.16976 -827.16976 -20.002009 -12.455143 -19.602978 -27.947905 -827.16976 0 1634700 -827.16983 -827.16983 -0.10916953 -9.7208376 24.573079 -15.17975 -827.16983 0 1634800 -827.16983 -827.16983 0.92589083 -0.21184392 1.6964388 1.2930776 -827.16983 0 1634900 -827.16983 -827.16983 0.51302333 1.3613168 1.1939073 -1.0161541 -827.16983 0 1635000 -827.16983 -827.16983 -0.34546397 -0.56240167 -0.51754917 0.043558926 -827.16983 0 1635100 -827.16983 -827.16983 -0.081911942 0.04438171 -0.084920244 -0.20519729 -827.16983 0 1635200 -827.16983 -827.16983 0.066714765 0.13824328 0.058173984 0.0037270328 -827.16983 0 1635300 -827.16983 -827.16983 0.00033647749 -0.00087764344 0.00079723138 0.0010898445 -827.16983 0 1635400 -827.16983 -827.16983 -8.5306405e-06 -6.2718279e-06 -1.4293728e-05 -5.026366e-06 -827.16983 0 1635497 -827.16983 -827.16983 1.7533028e-07 1.5412356e-06 5.155817e-07 -1.5308265e-06 -827.16983 0 Loop time of 1.47219 on 1 procs for 1005 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 = -827.135904062 -827.169832351 -827.169832351 Force two-norm initial, final = 6.8631 2.6305e-09 Force max component initial, final = 6.45638 1.81041e-09 Final line search alpha, max atom move = 1 1.81041e-09 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 75.67 Neigh | 0.17465 | 0.17465 | 0.17465 | 0.0 | 11.86 Comm | 0.05662 | 0.05662 | 0.05662 | 0.0 | 3.85 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.06 Other | | 0.1259 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59609 ave 59609 max 59609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59609 Ave neighs/atom = 513.871 Neighbor list builds = 191 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1635497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635497 -827.45515 -827.45515 -1241.453 -256.06177 111.98235 -3580.2797 -827.45515 0 1635500 -827.45741 -827.45741 445.53956 -766.65399 -1926.5547 4029.8274 -827.45741 0 1635600 -827.47174 -827.47174 52.008184 30.296328 103.56245 22.165776 -827.47174 0 1635700 -827.47187 -827.47187 13.755083 56.750634 11.456838 -26.942224 -827.47187 0 1635800 -827.47188 -827.47188 -3.8167834 -12.46321 -2.2234468 3.2363071 -827.47188 0 1635900 -827.47188 -827.47188 3.3449092 -1.5166678 10.568315 0.9830806 -827.47188 0 1636000 -827.47188 -827.47188 0.10496057 0.29968763 0.62801369 -0.6128196 -827.47188 0 1636100 -827.47188 -827.47188 0.13479497 -0.0061417998 0.46827611 -0.057749415 -827.47188 0 1636200 -827.47188 -827.47188 0.27938057 0.43515326 -0.019680461 0.42266891 -827.47188 0 1636300 -827.47188 -827.47188 0.0018116583 -0.0088825288 0.0092537431 0.0050637607 -827.47188 0 1636400 -827.47188 -827.47188 -0.0096620216 -0.01468594 -0.0055369113 -0.0087632131 -827.47188 0 1636500 -827.47188 -827.47188 -0.0012047334 0.0010161419 -0.0046419761 1.163395e-05 -827.47188 0 1636600 -827.47188 -827.47188 -0.00018337761 -0.00026762554 -0.00010338435 -0.00017912292 -827.47188 0 1636700 -827.47188 -827.47188 -7.4596553e-08 5.0738393e-10 -4.2191917e-08 -1.8210512e-07 -827.47188 0 1636741 -827.47188 -827.47188 4.2072708e-07 3.3563195e-07 6.2911895e-07 2.9743035e-07 -827.47188 0 Loop time of 1.82723 on 1 procs for 1244 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 = -827.455145074 -827.471881113 -827.471881113 Force two-norm initial, final = 4.38638 9.19262e-10 Force max component initial, final = 4.20491 7.38648e-10 Final line search alpha, max atom move = 1 7.38648e-10 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3777 | 1.3777 | 1.3777 | 0.0 | 75.40 Neigh | 0.2215 | 0.2215 | 0.2215 | 0.0 | 12.12 Comm | 0.070679 | 0.070679 | 0.070679 | 0.0 | 3.87 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.001076 | 0.001076 | 0.001076 | 0.0 | 0.06 Other | | 0.156 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 242 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636741 -827.03941 -827.03941 1831.7899 -864.57498 956.5636 5403.3811 -827.03941 0 1636800 -827.07098 -827.07098 17.227974 23.042166 20.386984 8.2547734 -827.07098 0 1636900 -827.07196 -827.07196 -2.9108238 -3.4316186 4.5708721 -9.871725 -827.07196 0 1637000 -827.07197 -827.07197 -0.34713579 -0.85256459 -0.54474319 0.3559004 -827.07197 0 1637100 -827.07198 -827.07198 -0.93584651 -0.05648908 -2.7188786 -0.032171874 -827.07198 0 1637200 -827.07198 -827.07198 0.28174135 0.43065886 0.21033093 0.20423425 -827.07198 0 1637300 -827.07198 -827.07198 0.17383711 0.18998071 0.17636857 0.15516203 -827.07198 0 1637400 -827.07198 -827.07198 0.1910849 0.33260803 -0.17865798 0.41930465 -827.07198 0 1637500 -827.07198 -827.07198 0.55953674 1.0130222 0.17038689 0.49520113 -827.07198 0 1637600 -827.07198 -827.07198 0.028834046 0.021477079 0.015474693 0.049550364 -827.07198 0 1637695 -827.07198 -827.07198 -0.057322309 -0.043763478 -0.070244602 -0.057958849 -827.07198 0 Loop time of 1.40479 on 1 procs for 954 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 = -827.039410277 -827.071977207 -827.071977207 Force two-norm initial, final = 6.77563 0.000167599 Force max component initial, final = 6.34438 8.25002e-05 Final line search alpha, max atom move = 1 8.25002e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0572 | 1.0572 | 1.0572 | 0.0 | 75.26 Neigh | 0.17442 | 0.17442 | 0.17442 | 0.0 | 12.42 Comm | 0.053876 | 0.053876 | 0.053876 | 0.0 | 3.84 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.06 Other | | 0.1183 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59593 ave 59593 max 59593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59593 Ave neighs/atom = 513.733 Neighbor list builds = 191 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637695 -826.65873 -826.65873 1805.2485 -758.24421 848.17549 5325.8142 -826.65873 0 1637700 -826.67733 -826.67733 -3954.1027 -4473.9567 -2765.7839 -4622.5673 -826.67733 0 1637800 -826.68912 -826.68912 11.799582 49.367403 -0.56849656 -13.40016 -826.68912 0 1637900 -826.68927 -826.68927 0.51279286 -3.2368013 -5.0415875 9.8167674 -826.68927 0 1638000 -826.68928 -826.68928 -5.4608795 -13.563359 15.745112 -18.564392 -826.68928 0 1638100 -826.68928 -826.68928 1.1141928 1.0559682 1.0596124 1.2269979 -826.68928 0 1638200 -826.68928 -826.68928 0.036787336 0.0087001245 0.086457434 0.015204451 -826.68928 0 1638300 -826.68928 -826.68928 0.064214564 0.069411544 -0.00046594998 0.1236981 -826.68928 0 1638400 -826.68928 -826.68928 -0.005163971 -0.0081644103 -0.0068303997 -0.00049710314 -826.68928 0 1638500 -826.68928 -826.68928 -5.7688716e-05 -7.3194324e-05 -4.713607e-05 -5.2735752e-05 -826.68928 0 1638600 -826.68928 -826.68928 1.3486665e-08 -1.2484849e-08 4.7979573e-08 4.9652715e-09 -826.68928 0 1638682 -826.68928 -826.68928 1.1174734e-08 4.8368847e-08 -1.6886052e-08 2.0414065e-09 -826.68928 0 Loop time of 1.46508 on 1 procs for 987 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 = -826.658732766 -826.689280047 -826.689280047 Force two-norm initial, final = 6.63588 7.60446e-11 Force max component initial, final = 6.25551 5.68384e-11 Final line search alpha, max atom move = 1 5.68384e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0942 | 1.0942 | 1.0942 | 0.0 | 74.68 Neigh | 0.1909 | 0.1909 | 0.1909 | 0.0 | 13.03 Comm | 0.056492 | 0.056492 | 0.056492 | 0.0 | 3.86 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.06 Other | | 0.1225 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59601 ave 59601 max 59601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59601 Ave neighs/atom = 513.802 Neighbor list builds = 209 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638682 -826.3259 -826.3259 1575.181 -681.21865 718.90139 4687.8603 -826.3259 0 1638700 -826.34606 -826.34606 -206.73857 -69.132164 -133.69759 -417.38594 -826.34606 0 1638800 -826.34995 -826.34995 27.45054 -33.53285 72.887672 42.996797 -826.34995 0 1638900 -826.35 -826.35 0.41541703 -14.855105 13.60293 2.4984263 -826.35 0 1639000 -826.35 -826.35 -4.009692 -0.7338603 -3.54289 -7.7523258 -826.35 0 1639100 -826.35 -826.35 0.87270395 0.57245701 1.2573497 0.78830511 -826.35 0 1639200 -826.35 -826.35 0.16151168 0.01595276 0.23363615 0.23494612 -826.35 0 1639300 -826.35 -826.35 0.0098063495 0.014808964 0.015004837 -0.00039475221 -826.35 0 1639320 -826.35 -826.35 0.052415116 0.022628563 0.082943377 0.051673408 -826.35 0 Loop time of 0.973924 on 1 procs for 638 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 = -826.325902973 -826.350001861 -826.350001861 Force two-norm initial, final = 5.84219 0.000121037 Force max component initial, final = 5.50815 9.74838e-05 Final line search alpha, max atom move = 1 9.74838e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70639 | 0.70639 | 0.70639 | 0.0 | 72.53 Neigh | 0.14938 | 0.14938 | 0.14938 | 0.0 | 15.34 Comm | 0.03838 | 0.03838 | 0.03838 | 0.0 | 3.94 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.06 Other | | 0.0791 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59553 ave 59553 max 59553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59553 Ave neighs/atom = 513.388 Neighbor list builds = 163 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639320 -826.05137 -826.05137 1325.3 -523.19645 580.47373 3918.6227 -826.05137 0 1639400 -826.06783 -826.06783 151.0748 26.588615 164.05433 262.58146 -826.06783 0 1639500 -826.0682 -826.0682 -10.515604 -16.260952 20.120129 -35.405989 -826.0682 0 1639600 -826.06822 -826.06822 -4.7022733 -13.338499 5.1689787 -5.9372996 -826.06822 0 1639700 -826.06822 -826.06822 -3.2277921 11.703481 -16.696951 -4.6899061 -826.06822 0 1639800 -826.06822 -826.06822 -0.30343029 -0.59120263 -0.58258106 0.26349282 -826.06822 0 1639900 -826.06822 -826.06822 -0.0073393355 -0.018024304 0.021709258 -0.025702961 -826.06822 0 1640000 -826.06822 -826.06822 0.0014714924 0.009540458 -0.012091529 0.0069655486 -826.06822 0 1640006 -826.06822 -826.06822 0.00063005133 0.0089367144 -0.0011583643 -0.0058881961 -826.06822 0 Loop time of 1.10484 on 1 procs for 686 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.051366078 -826.068223153 -826.068223153 Force two-norm initial, final = 4.87096 3.53677e-05 Force max component initial, final = 4.60578 1.05073e-05 Final line search alpha, max atom move = 1 1.05073e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75868 | 0.75868 | 0.75868 | 0.0 | 68.67 Neigh | 0.21503 | 0.21503 | 0.21503 | 0.0 | 19.46 Comm | 0.044846 | 0.044846 | 0.044846 | 0.0 | 4.06 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.05 Other | | 0.08554 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 235 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640006 -825.84021 -825.84021 1007.457 -429.77468 430.67655 3021.4692 -825.84021 0 1640100 -825.85026 -825.85026 6.1450237 -0.50364938 24.634227 -5.6955065 -825.85026 0 1640200 -825.85033 -825.85033 -0.29597158 -3.5522356 13.391113 -10.726793 -825.85033 0 1640300 -825.85033 -825.85033 -0.8370572 -0.3816542 -2.878042 0.74852459 -825.85033 0 1640400 -825.85033 -825.85033 -0.11805162 -0.16873524 0.25590728 -0.4413269 -825.85033 0 1640500 -825.85033 -825.85033 -0.027407205 -0.10103816 0.030358493 -0.011541947 -825.85033 0 1640600 -825.85033 -825.85033 0.055955962 0.040213346 0.073085897 0.054568642 -825.85033 0 1640700 -825.85033 -825.85033 0.0029964699 0.0090377022 -0.020917981 0.020869688 -825.85033 0 1640800 -825.85033 -825.85033 1.1910163e-05 1.448324e-05 1.2063028e-05 9.1842206e-06 -825.85033 0 1640856 -825.85033 -825.85033 1.2730686e-07 1.8703999e-07 -1.6101297e-08 2.1098188e-07 -825.85033 0 Loop time of 1.28308 on 1 procs for 850 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 = -825.840209996 -825.850332187 -825.850332187 Force two-norm initial, final = 3.75654 8.30274e-10 Force max component initial, final = 3.55229 2.48045e-10 Final line search alpha, max atom move = 1 2.48045e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93969 | 0.93969 | 0.93969 | 0.0 | 73.24 Neigh | 0.15672 | 0.15672 | 0.15672 | 0.0 | 12.21 Comm | 0.048053 | 0.048053 | 0.048053 | 0.0 | 3.75 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.06 Other | | 0.1377 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59536 Ave neighs/atom = 513.241 Neighbor list builds = 172 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640856 -825.69439 -825.69439 694.3862 -319.74088 299.26718 2103.6323 -825.69439 0 1640900 -825.69893 -825.69893 -61.970596 -220.4847 25.785527 8.7873881 -825.69893 0 1641000 -825.69928 -825.69928 -31.045358 -22.307943 -74.93886 4.1107276 -825.69928 0 1641100 -825.69929 -825.69929 -14.686335 -17.210876 -11.854722 -14.993406 -825.69929 0 1641200 -825.69929 -825.69929 0.26317743 -0.096632662 0.46390757 0.42225737 -825.69929 0 1641300 -825.69929 -825.69929 -0.26163254 -0.44982826 -0.50496674 0.16989737 -825.69929 0 1641400 -825.69929 -825.69929 -0.044211238 -0.037585089 -0.018390692 -0.076657933 -825.69929 0 1641500 -825.69929 -825.69929 -0.023155195 -0.0068187369 -0.023467573 -0.039179274 -825.69929 0 1641600 -825.69929 -825.69929 9.1316269e-06 0.00068832471 0.0010380708 -0.0016990006 -825.69929 0 1641700 -825.69929 -825.69929 2.8218324e-08 -5.4881513e-07 -5.6860499e-07 1.2020751e-06 -825.69929 0 1641708 -825.69929 -825.69929 1.9764306e-07 8.9431338e-08 2.6006226e-07 2.4343557e-07 -825.69929 0 Loop time of 1.22963 on 1 procs for 852 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 = -825.694385916 -825.699294809 -825.699294809 Force two-norm initial, final = 2.61689 5.91862e-10 Force max component initial, final = 2.47374 3.05859e-10 Final line search alpha, max atom move = 1 3.05859e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94421 | 0.94421 | 0.94421 | 0.0 | 76.79 Neigh | 0.13229 | 0.13229 | 0.13229 | 0.0 | 10.76 Comm | 0.046761 | 0.046761 | 0.046761 | 0.0 | 3.80 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.1054 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59552 ave 59552 max 59552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59552 Ave neighs/atom = 513.379 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641708 -825.61473 -825.61473 385.64001 -132.79155 154.32529 1135.3863 -825.61473 0 1641800 -825.6162 -825.6162 -2.660471 -25.082924 7.2397375 9.8617738 -825.6162 0 1641900 -825.61622 -825.61622 1.1983489 0.24886816 1.3117796 2.0343989 -825.61622 0 1642000 -825.61622 -825.61622 0.17477695 0.071659729 0.3606929 0.091978226 -825.61622 0 1642100 -825.61622 -825.61622 -0.049724119 -0.00188429 -0.022834067 -0.124454 -825.61622 0 1642200 -825.61622 -825.61622 -0.0068890052 -0.018369543 0.013149721 -0.015447194 -825.61622 0 1642214 -825.61622 -825.61622 -0.030018574 -0.0063377219 -0.026579199 -0.057138802 -825.61622 0 Loop time of 0.744718 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 = -825.614726792 -825.61621746 -825.61621746 Force two-norm initial, final = 1.4069 7.48494e-05 Force max component initial, final = 1.33535 6.72018e-05 Final line search alpha, max atom move = 1 6.72018e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56086 | 0.56086 | 0.56086 | 0.0 | 75.31 Neigh | 0.090997 | 0.090997 | 0.090997 | 0.0 | 12.22 Comm | 0.028882 | 0.028882 | 0.028882 | 0.0 | 3.88 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.06 Other | | 0.06347 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59496 ave 59496 max 59496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59496 Ave neighs/atom = 512.897 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 : 1642214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642214 -825.60098 -825.60098 64.870168 -46.112586 28.413409 212.30968 -825.60098 0 1642300 -825.60104 -825.60104 -0.3549638 -0.40398356 -0.14120784 -0.5197 -825.60104 0 1642400 -825.60104 -825.60104 -0.060822686 -0.060061421 -0.027044139 -0.095362499 -825.60104 0 1642500 -825.60104 -825.60104 -0.10712933 0.19600094 -0.26777361 -0.24961532 -825.60104 0 1642600 -825.60104 -825.60104 0.050953976 0.11703597 -0.032878883 0.06870484 -825.60104 0 1642700 -825.60104 -825.60104 0.00015101737 0.0015308386 -0.00087446043 -0.00020332603 -825.60104 0 1642800 -825.60104 -825.60104 4.1608225e-05 3.5441542e-05 5.224923e-05 3.7133902e-05 -825.60104 0 1642900 -825.60104 -825.60104 2.3510911e-06 -3.9671149e-06 6.7484673e-06 4.271921e-06 -825.60104 0 1643000 -825.60104 -825.60104 -1.1292147e-08 -7.6763718e-09 2.92938e-08 -5.549387e-08 -825.60104 0 1643031 -825.60104 -825.60104 1.3787002e-09 -3.2709032e-08 1.7980549e-08 1.8864584e-08 -825.60104 0 Loop time of 1.09761 on 1 procs for 817 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 = -825.600983209 -825.601036093 -825.601036093 Force two-norm initial, final = 0.266943 5.13737e-11 Force max component initial, final = 0.249723 3.84737e-11 Final line search alpha, max atom move = 1 3.84737e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90746 | 0.90746 | 0.90746 | 0.0 | 82.68 Neigh | 0.048014 | 0.048014 | 0.048014 | 0.0 | 4.37 Comm | 0.039629 | 0.039629 | 0.039629 | 0.0 | 3.61 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.06 Other | | 0.1017 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 1643031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643031 -825.65325 -825.65325 -242.89061 93.312725 -100.87304 -721.11153 -825.65325 0 1643100 -825.65381 -825.65381 7.297265 29.839987 -13.83652 5.8883279 -825.65381 0 1643200 -825.65383 -825.65383 -0.50679091 0.13458157 0.1652121 -1.8201664 -825.65383 0 1643300 -825.65383 -825.65383 -0.10803407 0.18643172 -0.64491496 0.13438105 -825.65383 0 1643400 -825.65383 -825.65383 -0.063397914 0.085889728 -0.23934767 -0.036735801 -825.65383 0 1643500 -825.65383 -825.65383 -0.0034347757 -0.003360198 -0.0035389086 -0.0034052207 -825.65383 0 1643540 -825.65383 -825.65383 0.00021258255 -0.0010351936 -0.00082807662 0.0025010179 -825.65383 0 Loop time of 0.724544 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.653247519 -825.653828281 -825.653828281 Force two-norm initial, final = 0.892351 3.34101e-06 Force max component initial, final = 0.848197 2.94179e-06 Final line search alpha, max atom move = 1 2.94179e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56586 | 0.56586 | 0.56586 | 0.0 | 78.10 Neigh | 0.068162 | 0.068162 | 0.068162 | 0.0 | 9.41 Comm | 0.027058 | 0.027058 | 0.027058 | 0.0 | 3.73 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.06 Other | | 0.06292 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59517 ave 59517 max 59517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59517 Ave neighs/atom = 513.078 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 : 1643540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643540 -825.77136 -825.77136 -506.86992 262.97082 -215.53959 -1568.041 -825.77136 0 1643600 -825.77423 -825.77423 0.68801731 14.455321 8.1255644 -20.516833 -825.77423 0 1643700 -825.77431 -825.77431 0.49102461 0.46437404 0.37630783 0.63239195 -825.77431 0 1643800 -825.77431 -825.77431 0.12092968 -2.6004524 2.3413314 0.62191003 -825.77431 0 1643900 -825.77431 -825.77431 -0.54001409 -0.77926419 -0.28327444 -0.55750364 -825.77431 0 1644000 -825.77431 -825.77431 -0.001263939 -0.017107202 0.014841023 -0.0015256373 -825.77431 0 1644100 -825.77431 -825.77431 -6.7513431e-05 -0.00035374958 -0.00014775484 0.00029896414 -825.77431 0 1644200 -825.77431 -825.77431 -4.597703e-07 7.9796404e-06 3.8278796e-06 -1.3186831e-05 -825.77431 0 1644267 -825.77431 -825.77431 4.5183332e-08 8.7324294e-08 9.7945641e-08 -4.971994e-08 -825.77431 0 Loop time of 1.05614 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.771359477 -825.774309414 -825.774309414 Force two-norm initial, final = 1.9546 1.80285e-10 Force max component initial, final = 1.84428 1.15189e-10 Final line search alpha, max atom move = 1 1.15189e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80764 | 0.80764 | 0.80764 | 0.0 | 76.47 Neigh | 0.11774 | 0.11774 | 0.11774 | 0.0 | 11.15 Comm | 0.040316 | 0.040316 | 0.040316 | 0.0 | 3.82 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.06 Other | | 0.08964 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644267 -825.95484 -825.95484 -803.8077 336.85657 -334.95228 -2413.3274 -825.95484 0 1644300 -825.96147 -825.96147 -16.019026 -413.02102 198.0695 166.89444 -825.96147 0 1644400 -825.96193 -825.96193 13.365203 49.9427 -5.7387798 -4.1083118 -825.96193 0 1644500 -825.96194 -825.96194 0.34690366 0.8331615 0.4320433 -0.22449381 -825.96194 0 1644600 -825.96194 -825.96194 -0.71411458 2.2101604 -1.1063032 -3.246201 -825.96194 0 1644700 -825.96194 -825.96194 0.027769039 -0.54906397 0.34429565 0.28807544 -825.96194 0 1644800 -825.96194 -825.96194 0.20194421 0.30968371 0.23196109 0.064187835 -825.96194 0 1644900 -825.96194 -825.96194 -0.13124137 -0.28482046 0.22555868 -0.33446234 -825.96194 0 1645000 -825.96194 -825.96194 0.0051299984 0.084456293 -0.12563968 0.056573378 -825.96194 0 1645100 -825.96194 -825.96194 -5.5738937e-06 -5.9229066e-06 -4.7104694e-06 -6.0883052e-06 -825.96194 0 1645200 -825.96194 -825.96194 -2.3736742e-07 2.8424184e-07 -5.4616099e-07 -4.5018311e-07 -825.96194 0 1645300 -825.96194 -825.96194 -3.963767e-09 -1.5111806e-08 -2.4062826e-08 2.7283332e-08 -825.96194 0 1645311 -825.96194 -825.96194 4.9949393e-09 -2.7809926e-10 7.8330407e-09 7.4298764e-09 -825.96194 0 Loop time of 1.5047 on 1 procs for 1044 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 = -825.954837776 -825.961944014 -825.961944014 Force two-norm initial, final = 2.99697 2.09304e-11 Force max component initial, final = 2.83815 9.21035e-12 Final line search alpha, max atom move = 1 9.21035e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.173 | 1.173 | 1.173 | 0.0 | 77.96 Neigh | 0.14542 | 0.14542 | 0.14542 | 0.0 | 9.66 Comm | 0.05611 | 0.05611 | 0.05611 | 0.0 | 3.73 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0010257 | 0.0010257 | 0.0010257 | 0.0 | 0.07 Other | | 0.1289 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 158 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645311 -826.20258 -826.20258 -1060.223 433.15218 -440.46188 -3173.3592 -826.20258 0 1645400 -826.21505 -826.21505 0.8543514 35.19198 -51.550617 18.921692 -826.21505 0 1645500 -826.21522 -826.21522 -4.5333673 -33.667226 10.383093 9.684031 -826.21522 0 1645600 -826.21523 -826.21523 -0.10022977 -0.19120132 -0.44209513 0.33260714 -826.21523 0 1645700 -826.21523 -826.21523 -0.71942635 -0.68871584 -0.2461314 -1.2234318 -826.21523 0 1645800 -826.21523 -826.21523 0.053188983 0.17754998 0.036160313 -0.054143347 -826.21523 0 1645900 -826.21523 -826.21523 0.063006406 -0.090601672 0.16285612 0.11676477 -826.21523 0 1646000 -826.21523 -826.21523 -0.1122778 -0.051571482 -0.1662416 -0.11902032 -826.21523 0 1646100 -826.21523 -826.21523 -0.0049925833 -0.0045542336 -0.0058309613 -0.0045925549 -826.21523 0 1646200 -826.21523 -826.21523 -6.9929287e-06 5.0215251e-06 -3.2452527e-05 6.4522158e-06 -826.21523 0 1646300 -826.21523 -826.21523 -1.1140089e-05 -1.3319494e-05 -8.0293952e-06 -1.2071377e-05 -826.21523 0 1646400 -826.21523 -826.21523 -3.1854296e-08 -6.1930113e-08 -5.9367904e-08 2.5735129e-08 -826.21523 0 1646455 -826.21523 -826.21523 3.1209877e-08 -9.5035656e-08 1.4817812e-07 4.0487169e-08 -826.21523 0 Loop time of 1.61054 on 1 procs for 1144 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 = -826.202577266 -826.215226819 -826.215226819 Force two-norm initial, final = 3.9414 2.41794e-10 Force max component initial, final = 3.73127 1.74191e-10 Final line search alpha, max atom move = 1 1.74191e-10 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2804 | 1.2804 | 1.2804 | 0.0 | 79.50 Neigh | 0.1286 | 0.1286 | 0.1286 | 0.0 | 7.98 Comm | 0.059186 | 0.059186 | 0.059186 | 0.0 | 3.67 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.06 Other | | 0.1412 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 140 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646455 -826.51065 -826.51065 -1293.0877 539.26668 -552.47039 -3866.0593 -826.51065 0 1646500 -826.52892 -826.52892 -89.039024 -136.7312 -119.37724 -11.008631 -826.52892 0 1646600 -826.52972 -826.52972 -26.899195 -38.280315 36.847682 -79.264951 -826.52972 0 1646700 -826.52973 -826.52973 2.1236501 1.1431173 2.8477303 2.3801027 -826.52973 0 1646800 -826.52974 -826.52974 6.0118733 3.9332944 7.2177239 6.8846016 -826.52974 0 1646900 -826.52974 -826.52974 0.23543485 -1.2761176 2.732322 -0.74989985 -826.52974 0 1647000 -826.52974 -826.52974 -0.13588882 -0.39463819 0.090909437 -0.1039377 -826.52974 0 1647100 -826.52974 -826.52974 -0.027664397 0.027929821 -0.02956496 -0.08135805 -826.52974 0 1647200 -826.52974 -826.52974 0.006057978 -0.0073663047 0.020568494 0.0049717447 -826.52974 0 1647300 -826.52974 -826.52974 -1.4103221e-06 -5.9141014e-06 -3.1790708e-06 4.862206e-06 -826.52974 0 1647400 -826.52974 -826.52974 -1.1412475e-07 -8.3429243e-08 -2.1715247e-07 -4.1792552e-08 -826.52974 0 1647451 -826.52974 -826.52974 5.1277814e-08 7.0403535e-08 1.3767117e-09 8.2053195e-08 -826.52974 0 Loop time of 1.46098 on 1 procs for 996 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 = -826.510652231 -826.52973547 -826.52973547 Force two-norm initial, final = 4.80594 1.29615e-10 Force max component initial, final = 4.54463 9.64578e-11 Final line search alpha, max atom move = 1 9.64578e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1098 | 1.1098 | 1.1098 | 0.0 | 75.97 Neigh | 0.17146 | 0.17146 | 0.17146 | 0.0 | 11.74 Comm | 0.055564 | 0.055564 | 0.055564 | 0.0 | 3.80 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.06 Other | | 0.123 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 187 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647451 -826.87001 -826.87001 -1476.5853 645.65927 -674.86523 -4400.5499 -826.87001 0 1647500 -826.89437 -826.89437 96.022362 -435.52442 266.95649 456.63502 -826.89437 0 1647600 -826.89523 -826.89523 -12.962691 -27.367687 10.939665 -22.46005 -826.89523 0 1647700 -826.89524 -826.89524 -2.2099325 1.7426721 -3.7794699 -4.5929997 -826.89524 0 1647800 -826.89524 -826.89524 -1.6550931 0.76553073 -3.5878002 -2.1430097 -826.89524 0 1647900 -826.89524 -826.89524 0.0042699415 0.13705781 -0.20649258 0.08224459 -826.89524 0 1648000 -826.89524 -826.89524 0.019060503 -0.1392406 0.038822387 0.15759972 -826.89524 0 1648047 -826.89524 -826.89524 -0.017629554 -0.030973071 0.021286599 -0.043202189 -826.89524 0 Loop time of 0.918762 on 1 procs for 596 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 = -826.870011975 -826.895241882 -826.895241882 Force two-norm initial, final = 5.48411 0.000114289 Force max component initial, final = 5.17139 5.07719e-05 Final line search alpha, max atom move = 1 5.07719e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66441 | 0.66441 | 0.66441 | 0.0 | 72.32 Neigh | 0.1438 | 0.1438 | 0.1438 | 0.0 | 15.65 Comm | 0.036014 | 0.036014 | 0.036014 | 0.0 | 3.92 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.06 Other | | 0.07389 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 157 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648047 -827.263 -827.263 -1623.7161 682.21751 -788.97357 -4764.3923 -827.263 0 1648100 -827.29109 -827.29109 124.65299 134.83183 133.50467 105.62247 -827.29109 0 1648200 -827.29242 -827.29242 5.1116634 -0.21621591 9.1314376 6.4197686 -827.29242 0 1648300 -827.29244 -827.29244 1.731387 -3.7792764 14.170088 -5.1966504 -827.29244 0 1648400 -827.29244 -827.29244 5.1998899 6.3653848 13.24873 -4.014445 -827.29244 0 1648500 -827.29244 -827.29244 0.040160885 0.17352153 -0.095976125 0.042937249 -827.29244 0 1648600 -827.29244 -827.29244 0.014429843 0.028526404 -0.016211897 0.030975022 -827.29244 0 1648700 -827.29244 -827.29244 0.0037436976 -0.007044974 -0.011083135 0.029359202 -827.29244 0 1648800 -827.29244 -827.29244 -0.0042405266 -0.0032806319 -0.0046087899 -0.0048321581 -827.29244 0 1648900 -827.29244 -827.29244 6.2558556e-07 2.1093556e-07 1.2386393e-06 4.2718187e-07 -827.29244 0 1648970 -827.29244 -827.29244 2.0154291e-08 -5.3553329e-09 6.1756281e-08 4.0619256e-09 -827.29244 0 Loop time of 1.37204 on 1 procs for 923 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 = -827.263003077 -827.292443414 -827.292443414 Force two-norm initial, final = 5.94053 9.5023e-11 Force max component initial, final = 5.59708 7.25283e-11 Final line search alpha, max atom move = 1 7.25283e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0266 | 1.0266 | 1.0266 | 0.0 | 74.82 Neigh | 0.17543 | 0.17543 | 0.17543 | 0.0 | 12.79 Comm | 0.053247 | 0.053247 | 0.053247 | 0.0 | 3.88 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.06 Other | | 0.1157 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 190 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648970 -827.65683 -827.65683 -1550.4776 766.42783 -845.73185 -4572.1289 -827.65683 0 1649000 -827.68328 -827.68328 251.96366 872.74773 -476.89857 360.04182 -827.68328 0 1649100 -827.68497 -827.68497 34.200196 -12.166545 55.189478 59.577655 -827.68497 0 1649200 -827.68502 -827.68502 1.3146651 2.4669035 1.6405151 -0.16342346 -827.68502 0 1649300 -827.68503 -827.68503 -0.12343633 -3.6580624 -0.6928098 3.9805632 -827.68503 0 1649400 -827.68503 -827.68503 -0.083910718 -0.75035378 0.45467535 0.043946271 -827.68503 0 1649500 -827.68503 -827.68503 -0.083187073 -0.26815053 0.039884782 -0.021295469 -827.68503 0 1649600 -827.68503 -827.68503 0.034450726 -0.050939952 0.02376121 0.13053092 -827.68503 0 1649700 -827.68503 -827.68503 0.00051703636 0.0016691693 0.0068408644 -0.0069589246 -827.68503 0 1649800 -827.68503 -827.68503 -9.4853191e-07 -4.2366111e-06 1.1910035e-05 -1.0519019e-05 -827.68503 0 1649900 -827.68503 -827.68503 -8.6185663e-07 -9.8543312e-07 -8.2657922e-07 -7.7355754e-07 -827.68503 0 1649927 -827.68503 -827.68503 8.3890946e-09 -4.0802275e-09 1.0853766e-08 1.8393746e-08 -827.68503 0 Loop time of 1.42438 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.656828368 -827.685029773 -827.685029773 Force two-norm initial, final = 5.74564 1.42522e-10 Force max component initial, final = 5.36927 3.47645e-11 Final line search alpha, max atom move = 1 3.47645e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0734 | 1.0734 | 1.0734 | 0.0 | 75.36 Neigh | 0.17506 | 0.17506 | 0.17506 | 0.0 | 12.29 Comm | 0.054828 | 0.054828 | 0.054828 | 0.0 | 3.85 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.06 Other | | 0.1201 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 190 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649927 -827.99713 -827.99713 -1339.6303 772.34429 -866.57804 -3924.6571 -827.99713 0 1650000 -828.0173 -828.0173 -76.43041 -173.79553 -594.28612 538.79041 -828.0173 0 1650100 -828.01763 -828.01763 -3.3748488 -7.211841 2.8439662 -5.7566715 -828.01763 0 1650200 -828.01763 -828.01763 -0.84630584 -0.93794923 -0.43166644 -1.1693019 -828.01763 0 1650300 -828.01763 -828.01763 -4.3415463 -5.7510926 -5.4786233 -1.7949229 -828.01763 0 1650400 -828.01763 -828.01763 -0.0026259266 -0.0069405322 0.00098159173 -0.0019188392 -828.01763 0 1650500 -828.01763 -828.01763 -0.014010738 -0.0029492802 -0.029042109 -0.010040823 -828.01763 0 1650600 -828.01763 -828.01763 -0.00051523729 -0.00029242034 -0.00052792833 -0.00072536319 -828.01763 0 1650647 -828.01763 -828.01763 0.0042079455 0.007487337 0.00077353575 0.0043629636 -828.01763 0 Loop time of 1.1227 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 = -827.997127112 -828.017634054 -828.017634054 Force two-norm initial, final = 4.98316 1.02288e-05 Force max component initial, final = 4.60735 8.78573e-06 Final line search alpha, max atom move = 1 8.78573e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8093 | 0.8093 | 0.8093 | 0.0 | 72.09 Neigh | 0.17894 | 0.17894 | 0.17894 | 0.0 | 15.94 Comm | 0.043965 | 0.043965 | 0.043965 | 0.0 | 3.92 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.06 Other | | 0.08973 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 194 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650647 -828.21163 -828.21163 -801.46649 784.591 -795.50765 -2393.4828 -828.21163 0 1650700 -828.21912 -828.21912 19.860695 14.938447 28.665231 15.978408 -828.21912 0 1650800 -828.21941 -828.21941 -2.6065814 -11.563958 6.8060064 -3.0617929 -828.21941 0 1650900 -828.21941 -828.21941 -3.4556283 -5.6783535 -3.8993447 -0.78918691 -828.21941 0 1651000 -828.21941 -828.21941 0.20804645 0.15070319 -1.8927063 2.3661425 -828.21941 0 1651100 -828.21941 -828.21941 0.01855722 0.019616004 0.14136728 -0.10531163 -828.21941 0 1651169 -828.21941 -828.21941 0.051329206 -0.049173821 0.091481008 0.11168043 -828.21941 0 Loop time of 0.780492 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.211634974 -828.21941137 -828.21941137 Force two-norm initial, final = 3.20773 0.000179191 Force max component initial, final = 2.80903 0.000131077 Final line search alpha, max atom move = 1 0.000131077 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58501 | 0.58501 | 0.58501 | 0.0 | 74.95 Neigh | 0.10107 | 0.10107 | 0.10107 | 0.0 | 12.95 Comm | 0.029411 | 0.029411 | 0.029411 | 0.0 | 3.77 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.06 Other | | 0.06443 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 110 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 : 1651169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651169 -828.22628 -828.22628 -26.205819 707.5245 -652.30823 -133.83372 -828.22628 0 1651200 -828.22638 -828.22638 -1.3906123 -10.639207 12.83607 -6.3687 -828.22638 0 1651300 -828.22638 -828.22638 -0.15437146 -0.24037648 -0.15523712 -0.067500786 -828.22638 0 1651400 -828.22638 -828.22638 -0.25484703 -0.81054463 -0.045574157 0.091577702 -828.22638 0 1651500 -828.22638 -828.22638 -0.026839476 -0.083982814 0.026469555 -0.023005169 -828.22638 0 1651544 -828.22638 -828.22638 0.11366165 0.10628665 0.1411523 0.093546017 -828.22638 0 Loop time of 0.533916 on 1 procs for 375 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 = -828.22628049 -828.226380223 -828.226380223 Force two-norm initial, final = 1.141 0.000236104 Force max component initial, final = 0.830228 0.000165646 Final line search alpha, max atom move = 1 0.000165646 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42097 | 0.42097 | 0.42097 | 0.0 | 78.85 Neigh | 0.046658 | 0.046658 | 0.046658 | 0.0 | 8.74 Comm | 0.019728 | 0.019728 | 0.019728 | 0.0 | 3.70 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.06 Other | | 0.04616 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1651544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651544 -828.00859 -828.00859 926.97486 581.05453 -410.09845 2609.9685 -828.00859 0 1651600 -828.01651 -828.01651 -31.284743 8.8196433 48.93287 -151.60674 -828.01651 0 1651700 -828.01679 -828.01679 0.85150121 2.3733116 -8.024769 8.205961 -828.01679 0 1651800 -828.0168 -828.0168 1.2913868 0.62908714 3.8578539 -0.61278065 -828.0168 0 1651900 -828.0168 -828.0168 0.45395801 1.4627876 0.89289712 -0.99381067 -828.0168 0 1652000 -828.0168 -828.0168 -7.5464346e-05 -0.0011425358 0.002033923 -0.0011177802 -828.0168 0 1652100 -828.0168 -828.0168 -2.4458644e-06 4.1681902e-07 9.5932956e-06 -1.7347708e-05 -828.0168 0 1652200 -828.0168 -828.0168 -2.8524378e-07 -3.2392063e-10 -7.6915563e-07 -8.6251787e-08 -828.0168 0 1652277 -828.0168 -828.0168 1.5615501e-08 1.2211503e-07 1.0478328e-07 -1.8005181e-07 -828.0168 0 Loop time of 1.08257 on 1 procs for 733 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 = -828.008593108 -828.016797517 -828.016797517 Force two-norm initial, final = 3.29806 2.86058e-10 Force max component initial, final = 3.06259 2.11268e-10 Final line search alpha, max atom move = 1 2.11268e-10 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82398 | 0.82398 | 0.82398 | 0.0 | 76.11 Neigh | 0.12587 | 0.12587 | 0.12587 | 0.0 | 11.63 Comm | 0.04099 | 0.04099 | 0.04099 | 0.0 | 3.79 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.06 Other | | 0.09096 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 137 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652277 -827.59563 -827.59563 1776.6851 358.44439 -131.00983 5102.6208 -827.59563 0 1652300 -827.62284 -827.62284 24.792531 5.0577798 116.95873 -47.638914 -827.62284 0 1652400 -827.62555 -827.62555 18.018788 11.82538 -12.684665 54.915649 -827.62555 0 1652500 -827.6256 -827.6256 -1.8768847 -2.158324 -1.5938392 -1.8784909 -827.6256 0 1652600 -827.62561 -827.62561 -1.4837342 -6.999339 0.72667947 1.8214568 -827.62561 0 1652700 -827.62561 -827.62561 0.29133025 0.090030962 0.70533447 0.078625322 -827.62561 0 1652800 -827.62561 -827.62561 0.12583528 0.05796551 0.085989156 0.23355119 -827.62561 0 1652900 -827.62561 -827.62561 0.048480537 0.068193603 0.093626913 -0.016378903 -827.62561 0 1653000 -827.62561 -827.62561 0.0018859384 0.0015328088 0.0020505171 0.0020744893 -827.62561 0 1653100 -827.62561 -827.62561 -2.8223772e-07 -9.7725501e-07 -1.2516384e-06 1.3821803e-06 -827.62561 0 1653200 -827.62561 -827.62561 -2.0201202e-08 8.6297338e-08 -8.3642049e-08 -6.3258896e-08 -827.62561 0 1653290 -827.62561 -827.62561 2.2249734e-08 1.3859349e-08 4.5875124e-09 4.830234e-08 -827.62561 0 Loop time of 1.51145 on 1 procs for 1013 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 = -827.595630263 -827.625606432 -827.625606432 Force two-norm initial, final = 6.25662 6.22534e-11 Force max component initial, final = 5.98855 5.66846e-11 Final line search alpha, max atom move = 1 5.66846e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 75.21 Neigh | 0.19067 | 0.19067 | 0.19067 | 0.0 | 12.61 Comm | 0.057553 | 0.057553 | 0.057553 | 0.0 | 3.81 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1254 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 206 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653290 -827.07238 -827.07238 2342.4367 68.321132 81.144097 6877.8448 -827.07238 0 1653300 -827.11395 -827.11395 53.249485 570.69039 -135.21435 -275.72758 -827.11395 0 1653400 -827.12362 -827.12362 -10.587631 -35.312547 -16.569913 20.119567 -827.12362 0 1653500 -827.12401 -827.12401 10.562261 19.768552 -3.2076828 15.125913 -827.12401 0 1653600 -827.12402 -827.12402 -6.7475693 -9.1829146 1.5545261 -12.614319 -827.12402 0 1653700 -827.12402 -827.12402 -8.1087163 -4.1288537 0.059475858 -20.256771 -827.12402 0 1653800 -827.12402 -827.12402 -0.25729006 -1.9397555 -0.24876635 1.4166517 -827.12402 0 1653900 -827.12402 -827.12402 0.013476362 0.0040716939 0.020072707 0.016284686 -827.12402 0 1654000 -827.12402 -827.12402 7.4397211e-06 -0.00051686175 0.00054846714 -9.2862311e-06 -827.12402 0 1654100 -827.12402 -827.12402 -1.0492976e-07 2.944337e-09 -1.6352943e-07 -1.5420419e-07 -827.12402 0 1654108 -827.12402 -827.12402 -4.0643769e-08 -3.7618144e-08 -3.7842949e-08 -4.6470214e-08 -827.12402 0 Loop time of 1.25978 on 1 procs for 818 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 = -827.072380808 -827.124016661 -827.124016661 Force two-norm initial, final = 8.40586 1.25135e-10 Force max component initial, final = 8.07464 5.45521e-11 Final line search alpha, max atom move = 1 5.45521e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93696 | 0.93696 | 0.93696 | 0.0 | 74.38 Neigh | 0.17236 | 0.17236 | 0.17236 | 0.0 | 13.68 Comm | 0.048062 | 0.048062 | 0.048062 | 0.0 | 3.82 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.06 Other | | 0.1015 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 187 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654108 -826.52099 -826.52099 2558.9236 -165.98456 201.71478 7641.0406 -826.52099 0 1654200 -826.58225 -826.58225 -451.09349 -246.78905 -390.64745 -715.84397 -826.58225 0 1654300 -826.58295 -826.58295 -8.7144626 -1.7898988 -17.146059 -7.2074296 -826.58295 0 1654400 -826.58297 -826.58297 -4.9788568 -9.8960748 -6.1498076 1.109312 -826.58297 0 1654500 -826.58297 -826.58297 -0.63483312 2.6772786 -6.7380751 2.1562971 -826.58297 0 1654600 -826.58297 -826.58297 -0.086234306 -0.044902843 0.35660622 -0.57040629 -826.58297 0 1654700 -826.58297 -826.58297 -0.18426096 -0.4476072 0.16919354 -0.27436921 -826.58297 0 1654800 -826.58297 -826.58297 -0.0082280951 0.019110729 -0.012614405 -0.031180609 -826.58297 0 1654900 -826.58297 -826.58297 -1.1231749e-06 -1.4382409e-07 -1.9517707e-06 -1.2739299e-06 -826.58297 0 1655000 -826.58297 -826.58297 -3.1897133e-09 -4.1954049e-08 1.0372662e-08 2.2012247e-08 -826.58297 0 1655041 -826.58297 -826.58297 -8.0015409e-09 -4.0885958e-08 1.0160695e-08 6.7206396e-09 -826.58297 0 Loop time of 1.37171 on 1 procs for 933 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 = -826.520992079 -826.582967081 -826.582967081 Force two-norm initial, final = 9.34128 5.75556e-11 Force max component initial, final = 8.97464 4.80515e-11 Final line search alpha, max atom move = 1 4.80515e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0453 | 1.0453 | 1.0453 | 0.0 | 76.20 Neigh | 0.1561 | 0.1561 | 0.1561 | 0.0 | 11.38 Comm | 0.052561 | 0.052561 | 0.052561 | 0.0 | 3.83 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.06 Other | | 0.1168 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 169 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1655041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655041 -825.99221 -825.99221 2545.6069 -306.20083 259.01512 7684.0064 -825.99221 0 1655100 -826.05172 -826.05172 290.05923 438.94186 143.23615 287.99969 -826.05172 0 1655200 -826.05336 -826.05336 93.670894 130.24953 60.878378 89.884776 -826.05336 0 1655300 -826.05352 -826.05352 -1.3018381 -1.9188779 3.8435101 -5.8301464 -826.05352 0 1655400 -826.05353 -826.05353 0.55952211 -5.0386703 7.2861655 -0.56892885 -826.05353 0 1655500 -826.05353 -826.05353 0.018580162 -0.92915163 1.3042548 -0.31936264 -826.05353 0 1655520 -826.05353 -826.05353 0.044060042 -0.063768943 0.28814051 -0.092191442 -826.05353 0 Loop time of 0.776593 on 1 procs for 479 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.992209433 -826.053527839 -826.053527839 Force two-norm initial, final = 9.3947 0.000378765 Force max component initial, final = 9.02953 0.000338747 Final line search alpha, max atom move = 1 0.000338747 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53383 | 0.53383 | 0.53383 | 0.0 | 68.74 Neigh | 0.14987 | 0.14987 | 0.14987 | 0.0 | 19.30 Comm | 0.031712 | 0.031712 | 0.031712 | 0.0 | 4.08 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.05 Other | | 0.06069 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 163 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 : 1655520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655520 -825.51319 -825.51319 2361.6212 -399.76418 280.2761 7204.3518 -825.51319 0 1655600 -825.5659 -825.5659 149.71758 308.71959 86.299624 54.133526 -825.5659 0 1655700 -825.56676 -825.56676 -23.567363 -43.097813 -24.49771 -3.1065667 -825.56676 0 1655800 -825.56677 -825.56677 -0.68513075 3.5157887 -0.51306773 -5.0581132 -825.56677 0 1655900 -825.56678 -825.56678 -0.20944141 1.8073134 -2.0996077 -0.33602989 -825.56678 0 1656000 -825.56678 -825.56678 -0.11184668 -0.12122814 -0.19590679 -0.01840511 -825.56678 0 1656100 -825.56678 -825.56678 0.0013781345 -0.051585788 -0.020453897 0.076174089 -825.56678 0 1656200 -825.56678 -825.56678 -0.0013475605 0.0018503124 -0.0064082746 0.00051528067 -825.56678 0 1656300 -825.56678 -825.56678 -6.2655351e-05 -0.00048609517 0.0009668301 -0.00066870098 -825.56678 0 1656400 -825.56678 -825.56678 -1.1448827e-06 -3.4893653e-06 8.2549561e-07 -7.7077847e-07 -825.56678 0 1656467 -825.56678 -825.56678 1.2851529e-07 -1.5321333e-08 3.2357911e-08 3.6850929e-07 -825.56678 0 Loop time of 1.38039 on 1 procs for 947 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 = -825.51319431 -825.566776624 -825.566776624 Force two-norm initial, final = 8.81129 4.36428e-10 Force max component initial, final = 8.47016 4.33243e-10 Final line search alpha, max atom move = 1 4.33243e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.056 | 1.056 | 1.056 | 0.0 | 76.50 Neigh | 0.15348 | 0.15348 | 0.15348 | 0.0 | 11.12 Comm | 0.052352 | 0.052352 | 0.052352 | 0.0 | 3.79 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.06 Other | | 0.1176 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 168 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656467 -825.09703 -825.09703 2092.6902 -434.96019 247.33296 6465.6979 -825.09703 0 1656500 -825.1373 -825.1373 -1237.2921 -662.22569 -1881.8021 -1167.8484 -825.1373 0 1656600 -825.13963 -825.13963 26.802545 -24.959273 41.885963 63.480945 -825.13963 0 1656700 -825.1397 -825.1397 -1.8600892 31.343233 -46.256172 9.3326715 -825.1397 0 1656800 -825.1397 -825.1397 -2.7019002 -4.4457502 -5.5045699 1.8446194 -825.1397 0 1656900 -825.1397 -825.1397 0.99513564 2.078434 2.010334 -1.1033611 -825.1397 0 1657000 -825.1397 -825.1397 0.5948456 0.31175314 1.0131135 0.45967014 -825.1397 0 1657100 -825.1397 -825.1397 0.72768855 1.0198535 0.89341712 0.26979504 -825.1397 0 1657200 -825.1397 -825.1397 0.15379071 0.047744736 0.25358432 0.16004308 -825.1397 0 1657300 -825.1397 -825.1397 -0.0014128513 0.0020360387 -0.0015816738 -0.0046929186 -825.1397 0 1657400 -825.1397 -825.1397 -0.00030455795 -0.0001371359 -0.00053012502 -0.00024641291 -825.1397 0 1657500 -825.1397 -825.1397 -3.0957822e-05 -4.5495146e-05 -1.3522234e-05 -3.3856085e-05 -825.1397 0 1657600 -825.1397 -825.1397 -1.2116121e-08 -4.0145952e-07 4.3518292e-07 -7.0071762e-08 -825.1397 0 1657607 -825.1397 -825.1397 -5.7761308e-08 -8.809932e-08 -2.2788093e-08 -6.2396512e-08 -825.1397 0 Loop time of 1.65856 on 1 procs for 1140 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 = -825.097026012 -825.139701456 -825.139701456 Force two-norm initial, final = 7.90595 1.50967e-10 Force max component initial, final = 7.60546 1.03683e-10 Final line search alpha, max atom move = 1 1.03683e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2697 | 1.2697 | 1.2697 | 0.0 | 76.56 Neigh | 0.18322 | 0.18322 | 0.18322 | 0.0 | 11.05 Comm | 0.062756 | 0.062756 | 0.062756 | 0.0 | 3.78 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.06 Other | | 0.1416 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 200 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657607 -824.74685 -824.74685 1740.8436 -462.73097 219.33998 5465.9218 -824.74685 0 1657700 -824.77763 -824.77763 -44.459176 -208.84619 91.496272 -16.027611 -824.77763 0 1657800 -824.77797 -824.77797 -3.4787154 -4.5525895 -4.0859429 -1.7976138 -824.77797 0 1657900 -824.77798 -824.77798 -3.1827732 -4.7794777 -0.67599159 -4.0928504 -824.77798 0 1658000 -824.77799 -824.77799 1.1730603 0.10866621 -1.1992154 4.6097302 -824.77799 0 1658100 -824.77799 -824.77799 2.4896589 1.0308787 1.8478773 4.5902207 -824.77799 0 1658130 -824.77799 -824.77799 0.2139362 0.52340344 0.12797856 -0.0095733864 -824.77799 0 Loop time of 0.869976 on 1 procs for 523 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 = -824.746852756 -824.777986713 -824.777986713 Force two-norm initial, final = 6.69491 0.00075025 Force max component initial, final = 6.43233 0.000616216 Final line search alpha, max atom move = 1 0.000616216 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58321 | 0.58321 | 0.58321 | 0.0 | 67.04 Neigh | 0.18503 | 0.18503 | 0.18503 | 0.0 | 21.27 Comm | 0.035673 | 0.035673 | 0.035673 | 0.0 | 4.10 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.05 Other | | 0.06551 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 203 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658130 -824.46149 -824.46149 1420.9209 -415.7637 194.53885 4483.9877 -824.46149 0 1658200 -824.48182 -824.48182 -311.97794 -403.27744 -23.697882 -508.95851 -824.48182 0 1658300 -824.4826 -824.4826 -8.7502513 8.111433 -20.945342 -13.416844 -824.4826 0 1658400 -824.48263 -824.48263 -1.9761306 -2.4087622 -3.0450969 -0.47453283 -824.48263 0 1658500 -824.48263 -824.48263 0.75688924 -3.0127955 3.3290899 1.9543733 -824.48263 0 1658600 -824.48263 -824.48263 0.013429343 -0.094107695 0.01805866 0.11633706 -824.48263 0 1658700 -824.48263 -824.48263 0.013172383 0.033252887 0.01079563 -0.0045313687 -824.48263 0 1658800 -824.48263 -824.48263 -0.046893321 -0.043750888 -0.050701378 -0.046227696 -824.48263 0 1658900 -824.48263 -824.48263 1.2230067e-05 -0.00027968648 8.6914111e-05 0.00022946257 -824.48263 0 1659000 -824.48263 -824.48263 4.5452929e-05 -1.1408132e-05 9.358394e-05 5.418298e-05 -824.48263 0 1659100 -824.48263 -824.48263 -3.0830791e-08 4.009049e-08 -2.9332831e-07 1.6074544e-07 -824.48263 0 1659149 -824.48263 -824.48263 5.3161228e-08 1.3452474e-07 7.2111636e-08 -4.7152688e-08 -824.48263 0 Loop time of 1.50609 on 1 procs for 1019 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 = -824.461488012 -824.482632076 -824.482632076 Force two-norm initial, final = 5.49535 2.20218e-10 Force max component initial, final = 5.27884 1.58429e-10 Final line search alpha, max atom move = 1 1.58429e-10 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 75.28 Neigh | 0.18808 | 0.18808 | 0.18808 | 0.0 | 12.49 Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 3.82 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.06 Other | | 0.1257 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59356 ave 59356 max 59356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59356 Ave neighs/atom = 511.69 Neighbor list builds = 206 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659149 -824.23941 -824.23941 1116.4179 -314.85081 145.96723 3518.1373 -824.23941 0 1659200 -824.25195 -824.25195 162.21923 48.595743 199.57674 238.48519 -824.25195 0 1659300 -824.25244 -824.25244 -49.389185 -172.1154 24.769235 -0.82138705 -824.25244 0 1659400 -824.25249 -824.25249 13.078813 13.167704 6.8651983 19.203538 -824.25249 0 1659500 -824.2525 -824.2525 -0.77055818 -1.4020399 0.30625227 -1.2158869 -824.2525 0 1659600 -824.2525 -824.2525 -0.2099429 0.0093054539 -0.40393022 -0.23520394 -824.2525 0 1659602 -824.2525 -824.2525 0.024247511 0.046802534 0.097621308 -0.071681309 -824.2525 0 Loop time of 0.782096 on 1 procs for 453 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 = -824.239409422 -824.252495102 -824.252495102 Force two-norm initial, final = 4.30778 0.000228813 Force max component initial, final = 4.14312 0.000114991 Final line search alpha, max atom move = 1 0.000114991 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50454 | 0.50454 | 0.50454 | 0.0 | 64.51 Neigh | 0.18744 | 0.18744 | 0.18744 | 0.0 | 23.97 Comm | 0.032681 | 0.032681 | 0.032681 | 0.0 | 4.18 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.05 Other | | 0.05693 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 204 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659602 -824.07918 -824.07918 781.02612 -280.11558 93.680067 2529.5139 -824.07918 0 1659700 -824.08598 -824.08598 -4.408752 0.94513377 1.4379344 -15.609324 -824.08598 0 1659800 -824.08605 -824.08605 -6.902008 0.12432908 -6.8301328 -14.00022 -824.08605 0 1659900 -824.08605 -824.08605 -0.11869564 0.084449887 -0.49563539 0.055098583 -824.08605 0 1660000 -824.08605 -824.08605 -0.17495198 -0.30014392 -0.033736442 -0.19097556 -824.08605 0 1660100 -824.08605 -824.08605 0.00029548213 0.020948095 -0.031796736 0.011735087 -824.08605 0 1660200 -824.08605 -824.08605 0.00052503598 0.00060676239 0.0020600754 -0.0010917298 -824.08605 0 1660300 -824.08605 -824.08605 2.7049041e-07 -6.8220769e-06 -1.2808962e-06 8.9144443e-06 -824.08605 0 1660400 -824.08605 -824.08605 2.6448541e-08 2.7164849e-08 2.2473107e-08 2.9707667e-08 -824.08605 0 1660437 -824.08605 -824.08605 -4.9528108e-08 -2.2852862e-08 -4.6102625e-08 -7.9628839e-08 -824.08605 0 Loop time of 1.24284 on 1 procs for 835 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 = -824.079176326 -824.086054152 -824.086054152 Force two-norm initial, final = 3.10282 1.16501e-10 Force max component initial, final = 2.97966 9.37993e-11 Final line search alpha, max atom move = 1 9.37993e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92988 | 0.92988 | 0.92988 | 0.0 | 74.82 Neigh | 0.161 | 0.161 | 0.161 | 0.0 | 12.95 Comm | 0.04757 | 0.04757 | 0.04757 | 0.0 | 3.83 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.06 Other | | 0.1035 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660437 -823.97878 -823.97878 491.39965 -175.378 64.860185 1584.7168 -823.97878 0 1660500 -823.98144 -823.98144 14.320771 17.406978 -1.5376371 27.092972 -823.98144 0 1660600 -823.98151 -823.98151 -1.5377397 3.3582667 -4.2300117 -3.7414741 -823.98151 0 1660700 -823.98151 -823.98151 0.68697884 0.5937255 -0.32133211 1.7885431 -823.98151 0 1660800 -823.98151 -823.98151 -0.071146491 -0.37266236 0.0023436801 0.15687921 -823.98151 0 1660900 -823.98151 -823.98151 0.0018733341 -0.00099849864 0.014701068 -0.0080825669 -823.98151 0 1661000 -823.98151 -823.98151 -0.023425956 -0.054559878 0.034771898 -0.050489887 -823.98151 0 1661100 -823.98151 -823.98151 -0.0016376343 -0.00043925889 -0.0053887788 0.0009151349 -823.98151 0 1661200 -823.98151 -823.98151 -1.2165569e-06 7.9900838e-06 -7.9688489e-06 -3.6709057e-06 -823.98151 0 1661298 -823.98151 -823.98151 -4.608093e-08 -3.9242855e-08 -6.2366577e-08 -3.6633358e-08 -823.98151 0 Loop time of 1.21373 on 1 procs for 861 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 = -823.978777779 -823.981510784 -823.981510784 Force two-norm initial, final = 1.94363 9.78054e-11 Force max component initial, final = 1.86708 7.34871e-11 Final line search alpha, max atom move = 1 7.34871e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95933 | 0.95933 | 0.95933 | 0.0 | 79.04 Neigh | 0.10069 | 0.10069 | 0.10069 | 0.0 | 8.30 Comm | 0.045306 | 0.045306 | 0.045306 | 0.0 | 3.73 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.06 Other | | 0.1075 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661298 -823.93735 -823.93735 240.34525 -12.312056 39.861965 693.48585 -823.93735 0 1661300 -823.93738 -823.93738 3.1890098 62.810718 55.802377 -109.04607 -823.93738 0 1661400 -823.93784 -823.93784 1.3638613 -0.083468367 1.1756296 2.9994227 -823.93784 0 1661500 -823.93785 -823.93785 -0.75862785 -0.54546028 -1.5974157 -0.1330076 -823.93785 0 1661600 -823.93785 -823.93785 -0.18739084 -0.097225872 -0.010879143 -0.45406752 -823.93785 0 1661700 -823.93785 -823.93785 0.00026590827 -0.00066722495 -0.0016631634 0.0031281131 -823.93785 0 1661737 -823.93785 -823.93785 8.5486166e-06 9.2783605e-05 0.00036384868 -0.00043098643 -823.93785 0 Loop time of 0.677566 on 1 procs for 439 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 = -823.937347668 -823.937851104 -823.937851104 Force two-norm initial, final = 0.844316 7.09794e-07 Force max component initial, final = 0.817151 5.07844e-07 Final line search alpha, max atom move = 1 5.07844e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50031 | 0.50031 | 0.50031 | 0.0 | 73.84 Neigh | 0.095809 | 0.095809 | 0.095809 | 0.0 | 14.14 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 3.82 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.06 Other | | 0.05505 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 104 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661737 -823.95443 -823.95443 -87.285996 14.160244 -15.488719 -260.52951 -823.95443 0 1661800 -823.9545 -823.9545 17.333421 -15.167368 42.794027 24.373603 -823.9545 0 1661900 -823.9545 -823.9545 0.30845641 1.0247092 0.8296437 -0.92898363 -823.9545 0 1662000 -823.9545 -823.9545 -0.41865823 0.3264979 -1.1954068 -0.3870658 -823.9545 0 1662100 -823.9545 -823.9545 0.055928126 0.072233024 0.04438542 0.051165934 -823.9545 0 1662200 -823.9545 -823.9545 0.0011631667 0.00022325526 0.0015832051 0.0016830397 -823.9545 0 1662300 -823.9545 -823.9545 0.0001017726 0.00016540923 -5.1047673e-05 0.00019095624 -823.9545 0 1662400 -823.9545 -823.9545 1.0491357e-06 -4.173665e-07 5.5532837e-06 -1.9885101e-06 -823.9545 0 1662500 -823.9545 -823.9545 -3.6737759e-07 9.7525525e-08 -1.3090725e-06 1.0941423e-07 -823.9545 0 1662528 -823.9545 -823.9545 7.2111494e-08 3.2594548e-08 1.1567946e-07 6.8060472e-08 -823.9545 0 Loop time of 1.05922 on 1 procs for 791 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 = -823.954432617 -823.954501534 -823.954501534 Force two-norm initial, final = 0.317038 1.67455e-10 Force max component initial, final = 0.307006 1.36313e-10 Final line search alpha, max atom move = 1 1.36313e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87329 | 0.87329 | 0.87329 | 0.0 | 82.45 Neigh | 0.047328 | 0.047328 | 0.047328 | 0.0 | 4.47 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 3.66 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.06 Other | | 0.09899 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59394 ave 59394 max 59394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59394 Ave neighs/atom = 512.017 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 : 1662528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662528 -824.03013 -824.03013 -339.57033 124.66893 -32.986195 -1110.3937 -824.03013 0 1662600 -824.03151 -824.03151 36.308723 70.106934 111.0682 -72.248962 -824.03151 0 1662700 -824.03155 -824.03155 4.2841616 0.87646237 9.441357 2.5346655 -824.03155 0 1662800 -824.03155 -824.03155 -0.042992149 -0.40898681 -0.42962081 0.70963117 -824.03155 0 1662900 -824.03155 -824.03155 -0.047993944 -0.054268875 0.0052341595 -0.094947117 -824.03155 0 1663000 -824.03155 -824.03155 -0.021465545 -0.042681071 -0.078271642 0.056556078 -824.03155 0 1663100 -824.03155 -824.03155 0.06839476 0.023208272 0.073660515 0.10831549 -824.03155 0 1663200 -824.03155 -824.03155 0.0025847057 0.041493018 -0.034692 0.00095309876 -824.03155 0 1663300 -824.03155 -824.03155 0.00021400484 0.0003195351 5.5875003e-05 0.00026660441 -824.03155 0 1663400 -824.03155 -824.03155 -2.3591723e-07 -1.1063557e-07 -1.1105768e-06 5.1346063e-07 -824.03155 0 1663406 -824.03155 -824.03155 1.7319513e-08 3.8905117e-08 1.0725312e-07 -9.4199702e-08 -824.03155 0 Loop time of 1.22089 on 1 procs for 878 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 = -824.030130307 -824.0315521 -824.0315521 Force two-norm initial, final = 1.36183 2.08652e-10 Force max component initial, final = 1.30845 1.26373e-10 Final line search alpha, max atom move = 1 1.26373e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96792 | 0.96792 | 0.96792 | 0.0 | 79.28 Neigh | 0.098502 | 0.098502 | 0.098502 | 0.0 | 8.07 Comm | 0.045379 | 0.045379 | 0.045379 | 0.0 | 3.72 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.1082 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 108 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663406 -824.16519 -824.16519 -609.187 215.95202 -73.044072 -1970.469 -824.16519 0 1663500 -824.16967 -824.16967 21.740114 50.536497 40.459578 -25.775733 -824.16967 0 1663600 -824.16973 -824.16973 -0.08898229 -2.594822 0.35937318 1.968502 -824.16973 0 1663700 -824.16973 -824.16973 -0.63881024 2.4025114 0.76675248 -5.0856946 -824.16973 0 1663800 -824.16973 -824.16973 -0.10185807 -0.15831142 -0.061813424 -0.085449362 -824.16973 0 1663900 -824.16973 -824.16973 0.051316191 0.033071181 0.061731345 0.059146047 -824.16973 0 1664000 -824.16973 -824.16973 -0.029097324 -0.04703231 0.001866374 -0.042126037 -824.16973 0 1664100 -824.16973 -824.16973 0.0070282547 -0.00264843 0.013650685 0.010082509 -824.16973 0 1664200 -824.16973 -824.16973 5.1702146e-06 5.7636954e-06 5.0667905e-06 4.6801579e-06 -824.16973 0 1664300 -824.16973 -824.16973 4.6808754e-07 3.6822216e-07 4.0680487e-07 6.2923559e-07 -824.16973 0 1664400 -824.16973 -824.16973 -1.5390634e-08 -2.6549935e-09 -7.5239763e-09 -3.5992933e-08 -824.16973 0 1664403 -824.16973 -824.16973 1.3013481e-08 -2.1481846e-09 1.1360107e-07 -7.2412442e-08 -824.16973 0 Loop time of 1.41656 on 1 procs for 997 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 = -824.165186993 -824.169728224 -824.169728224 Force two-norm initial, final = 2.41599 1.60784e-10 Force max component initial, final = 2.32173 1.33833e-10 Final line search alpha, max atom move = 1 1.33833e-10 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 77.92 Neigh | 0.13545 | 0.13545 | 0.13545 | 0.0 | 9.56 Comm | 0.053047 | 0.053047 | 0.053047 | 0.0 | 3.74 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.06 Other | | 0.1232 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 Neighbor list builds = 148 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664403 -824.36104 -824.36104 -891.83488 246.85258 -115.27685 -2807.0804 -824.36104 0 1664500 -824.37032 -824.37032 -33.514903 -182.60645 215.44785 -133.38612 -824.37032 0 1664600 -824.37044 -824.37044 -2.3041245 -10.771471 8.3920809 -4.5329833 -824.37044 0 1664700 -824.37045 -824.37045 2.7969789 3.113269 3.8276343 1.4500336 -824.37045 0 1664800 -824.37045 -824.37045 0.95631991 1.8602304 1.4485213 -0.43979201 -824.37045 0 1664900 -824.37045 -824.37045 0.2961092 0.023531279 0.6998301 0.16496622 -824.37045 0 1665000 -824.37045 -824.37045 -0.029693054 -0.063096767 -0.063628534 0.03764614 -824.37045 0 1665100 -824.37045 -824.37045 -0.00046436926 -0.0027187501 0.0014881334 -0.00016249109 -824.37045 0 1665200 -824.37045 -824.37045 0.00024943647 0.00026554149 0.00026258939 0.00022017853 -824.37045 0 1665300 -824.37045 -824.37045 9.2288261e-07 8.1521446e-07 6.6824947e-07 1.2851839e-06 -824.37045 0 1665365 -824.37045 -824.37045 -1.5467416e-07 -2.3938161e-07 6.2490769e-08 -2.8713165e-07 -824.37045 0 Loop time of 1.38242 on 1 procs for 962 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 = -824.361041361 -824.370450035 -824.370450035 Force two-norm initial, final = 3.43585 4.51086e-10 Force max component initial, final = 3.30696 3.38263e-10 Final line search alpha, max atom move = 1 3.38263e-10 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.059 | 1.059 | 1.059 | 0.0 | 76.61 Neigh | 0.15076 | 0.15076 | 0.15076 | 0.0 | 10.91 Comm | 0.05277 | 0.05277 | 0.05277 | 0.0 | 3.82 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00082278 | 0.00082278 | 0.00082278 | 0.0 | 0.06 Other | | 0.1189 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 166 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 : 1665365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665365 -824.6196 -824.6196 -1147.8831 316.791 -145.59611 -3614.8442 -824.6196 0 1665400 -824.63419 -824.63419 -32.284675 206.52991 -370.7589 67.374959 -824.63419 0 1665500 -824.63544 -824.63544 -15.360131 -16.567925 -16.760505 -12.751962 -824.63544 0 1665600 -824.63553 -824.63553 1.7440448 -1.0969178 3.9732764 2.3557759 -824.63553 0 1665700 -824.63554 -824.63554 0.1011696 1.1434707 2.4290215 -3.2689834 -824.63554 0 1665800 -824.63554 -824.63554 1.1444533 1.2218819 1.2364034 0.97507465 -824.63554 0 1665900 -824.63554 -824.63554 -0.18038306 0.024090935 -0.25350912 -0.311731 -824.63554 0 1666000 -824.63554 -824.63554 -0.016287282 -0.066455482 0.02045723 -0.0028635936 -824.63554 0 1666100 -824.63554 -824.63554 -0.071678408 -0.070243169 -0.085351887 -0.059440168 -824.63554 0 1666200 -824.63554 -824.63554 -6.5348561e-06 -4.0806144e-05 -3.4188566e-05 5.5390141e-05 -824.63554 0 1666300 -824.63554 -824.63554 -1.9410789e-07 -2.5386953e-06 -2.1379855e-06 4.0943571e-06 -824.63554 0 1666315 -824.63554 -824.63554 -9.4707146e-07 -2.0057838e-06 -2.4376569e-06 1.6022263e-06 -824.63554 0 Loop time of 1.40111 on 1 procs for 950 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 = -824.619597762 -824.635537358 -824.635537358 Force two-norm initial, final = 4.42498 4.18153e-09 Force max component initial, final = 4.25758 2.87032e-09 Final line search alpha, max atom move = 1 2.87032e-09 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0476 | 1.0476 | 1.0476 | 0.0 | 74.77 Neigh | 0.18096 | 0.18096 | 0.18096 | 0.0 | 12.92 Comm | 0.054123 | 0.054123 | 0.054123 | 0.0 | 3.86 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.06 Other | | 0.1174 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 Neighbor list builds = 198 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666315 -824.94241 -824.94241 -1408.9707 351.01315 -188.37942 -4389.5458 -824.94241 0 1666400 -824.96609 -824.96609 -114.4441 60.719602 -306.73663 -97.315266 -824.96609 0 1666500 -824.96642 -824.96642 19.592982 -16.333742 46.111202 29.001487 -824.96642 0 1666600 -824.96644 -824.96644 2.3072573 4.2311656 0.45085258 2.2397536 -824.96644 0 1666700 -824.96644 -824.96644 2.8630795 4.3071162 1.6519892 2.6301329 -824.96644 0 1666800 -824.96644 -824.96644 -4.865502 -7.5190907 -4.2742365 -2.8031788 -824.96644 0 1666900 -824.96644 -824.96644 -0.00369215 -0.12642733 0.09641221 0.018938672 -824.96644 0 1667000 -824.96644 -824.96644 0.047177869 0.049329992 0.073957417 0.018246199 -824.96644 0 1667100 -824.96644 -824.96644 -3.3033275e-06 -1.1084017e-05 -1.0925359e-05 1.2099394e-05 -824.96644 0 1667200 -824.96644 -824.96644 -9.616651e-08 -2.3090984e-07 -4.8917973e-09 -5.2697897e-08 -824.96644 0 1667267 -824.96644 -824.96644 1.4072559e-08 2.1348363e-08 1.2660726e-09 1.9603241e-08 -824.96644 0 Loop time of 1.44248 on 1 procs for 952 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 = -824.942414007 -824.966442045 -824.966442045 Force two-norm initial, final = 5.37172 4.13275e-11 Force max component initial, final = 5.1685 2.51265e-11 Final line search alpha, max atom move = 1 2.51265e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0539 | 1.0539 | 1.0539 | 0.0 | 73.06 Neigh | 0.21271 | 0.21271 | 0.21271 | 0.0 | 14.75 Comm | 0.056585 | 0.056585 | 0.056585 | 0.0 | 3.92 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.06 Other | | 0.1183 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59480 ave 59480 max 59480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59480 Ave neighs/atom = 512.759 Neighbor list builds = 234 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667267 -825.33017 -825.33017 -1686.6244 334.50097 -248.29465 -5146.0795 -825.33017 0 1667300 -825.35987 -825.35987 -17.207446 -511.76427 -144.02858 604.17051 -825.35987 0 1667400 -825.36331 -825.36331 -131.98122 -266.83352 -109.9538 -19.156348 -825.36331 0 1667500 -825.36362 -825.36362 14.222819 18.880085 31.420292 -7.6319213 -825.36362 0 1667600 -825.36363 -825.36363 0.33619986 -6.8824452 5.8948269 1.9962179 -825.36363 0 1667700 -825.36363 -825.36363 -1.3604284 -1.5274112 1.5938076 -4.1476815 -825.36363 0 1667800 -825.36363 -825.36363 0.022805819 0.027070979 0.12693084 -0.085584365 -825.36363 0 1667900 -825.36363 -825.36363 -0.002867706 0.013356493 -0.0082946321 -0.013664979 -825.36363 0 1668000 -825.36363 -825.36363 -7.241063e-07 -2.0627963e-05 -9.5468869e-05 0.00011392451 -825.36363 0 1668100 -825.36363 -825.36363 1.1368734e-07 1.6350553e-07 1.0318591e-07 7.4370572e-08 -825.36363 0 1668178 -825.36363 -825.36363 2.4651301e-08 6.3469066e-08 1.0582894e-08 -9.8054992e-11 -825.36363 0 Loop time of 1.40858 on 1 procs for 911 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 = -825.330165323 -825.363633154 -825.363633154 Force two-norm initial, final = 6.29144 8.98915e-11 Force max component initial, final = 6.05709 7.46686e-11 Final line search alpha, max atom move = 1 7.46686e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0065 | 1.0065 | 1.0065 | 0.0 | 71.46 Neigh | 0.2305 | 0.2305 | 0.2305 | 0.0 | 16.36 Comm | 0.056192 | 0.056192 | 0.056192 | 0.0 | 3.99 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.06 Other | | 0.1143 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59509 ave 59509 max 59509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59509 Ave neighs/atom = 513.009 Neighbor list builds = 252 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668178 -825.78057 -825.78057 -1877.3954 358.51128 -229.04647 -5761.6509 -825.78057 0 1668200 -825.81863 -825.81863 249.15308 1124.9576 610.78479 -988.2831 -825.81863 0 1668300 -825.82332 -825.82332 4.5646125 -12.797854 14.805991 11.6857 -825.82332 0 1668400 -825.82356 -825.82356 1.788003 -4.3256063 5.8580013 3.8316139 -825.82356 0 1668500 -825.82358 -825.82358 1.8324821 1.3371807 1.8700106 2.2902551 -825.82358 0 1668600 -825.82358 -825.82358 -0.1889423 -0.17818772 -0.11074477 -0.27789442 -825.82358 0 1668700 -825.82358 -825.82358 -1.3877223 -1.6621241 -0.555075 -1.9459678 -825.82358 0 1668800 -825.82358 -825.82358 0.090717715 0.090041336 0.023619879 0.15849193 -825.82358 0 1668900 -825.82358 -825.82358 0.035048998 0.49092938 -0.0078414117 -0.37794098 -825.82358 0 1668994 -825.82358 -825.82358 0.0021837895 -4.5723569e-07 0.0050837219 0.0014681037 -825.82358 0 Loop time of 1.21009 on 1 procs for 816 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 = -825.780568902 -825.82357738 -825.82357738 Force two-norm initial, final = 7.04299 6.82424e-06 Force max component initial, final = 6.77873 5.97861e-06 Final line search alpha, max atom move = 1 5.97861e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89833 | 0.89833 | 0.89833 | 0.0 | 74.24 Neigh | 0.16124 | 0.16124 | 0.16124 | 0.0 | 13.33 Comm | 0.047654 | 0.047654 | 0.047654 | 0.0 | 3.94 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.06 Other | | 0.102 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 176 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668994 -826.28468 -826.28468 -2026.3311 301.84122 -212.99816 -6167.8364 -826.28468 0 1669000 -826.31893 -826.31893 -346.05439 -155.31989 -985.20258 102.35929 -826.31893 0 1669100 -826.33498 -826.33498 -118.28103 30.314023 -166.46416 -218.69295 -826.33498 0 1669200 -826.33549 -826.33549 -1.3395837 -24.101071 22.276612 -2.1942927 -826.33549 0 1669300 -826.3355 -826.3355 -1.0492852 -2.3271115 -4.8546489 4.0339046 -826.3355 0 1669400 -826.3355 -826.3355 -1.0943503 1.3404914 -0.89754573 -3.7259965 -826.3355 0 1669500 -826.3355 -826.3355 0.15760438 -0.88520256 3.2372143 -1.8791986 -826.3355 0 1669600 -826.3355 -826.3355 0.20186033 0.46144995 -0.70696249 0.85109353 -826.3355 0 1669700 -826.3355 -826.3355 -0.21381239 -0.19031614 -0.28197516 -0.16914588 -826.3355 0 1669800 -826.3355 -826.3355 0.0018319979 0.0017909133 -0.0031446853 0.0068497657 -826.3355 0 1669900 -826.3355 -826.3355 0.00012198776 0.0012886046 0.00147519 -0.0023978312 -826.3355 0 1670000 -826.3355 -826.3355 2.3495706e-06 1.7696959e-05 -1.8502198e-05 7.8539509e-06 -826.3355 0 1670100 -826.3355 -826.3355 -4.7458683e-07 -3.2581852e-07 -5.2983992e-07 -5.6810204e-07 -826.3355 0 1670200 -826.3355 -826.3355 8.8050654e-09 3.6182629e-08 -1.2783841e-08 3.0164085e-09 -826.3355 0 1670202 -826.3355 -826.3355 -4.4582165e-09 -3.6628079e-08 -1.521357e-08 3.8466999e-08 -826.3355 0 Loop time of 1.7334 on 1 procs for 1208 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 = -826.284679336 -826.33550231 -826.33550231 Force two-norm initial, final = 7.5399 6.70851e-11 Force max component initial, final = 7.25317 4.52378e-11 Final line search alpha, max atom move = 1 4.52378e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3291 | 1.3291 | 1.3291 | 0.0 | 76.68 Neigh | 0.1857 | 0.1857 | 0.1857 | 0.0 | 10.71 Comm | 0.066578 | 0.066578 | 0.066578 | 0.0 | 3.84 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.06 Other | | 0.1507 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 205 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670202 -826.82057 -826.82057 -2118.3609 180.98916 -187.65495 -6348.4169 -826.82057 0 1670300 -826.87481 -826.87481 73.798018 -21.661555 -72.110737 315.16635 -826.87481 0 1670400 -826.87525 -826.87525 -25.732138 -40.660145 7.5110589 -44.047327 -826.87525 0 1670500 -826.8753 -826.8753 2.5548095 -0.75228913 4.8813084 3.5354092 -826.8753 0 1670600 -826.8753 -826.8753 -1.2886025 -1.4354846 -0.96330255 -1.4670203 -826.8753 0 1670700 -826.8753 -826.8753 -0.15941277 -0.11532067 -0.18866856 -0.17424907 -826.8753 0 1670800 -826.8753 -826.8753 0.11638538 -0.012566755 0.14973068 0.21199222 -826.8753 0 1670900 -826.8753 -826.8753 0.010313551 0.011955273 -0.010472843 0.029458224 -826.8753 0 1671000 -826.8753 -826.8753 5.0979077e-07 -9.1007191e-07 1.231756e-06 1.2076882e-06 -826.8753 0 1671100 -826.8753 -826.8753 -2.1357834e-07 -6.4702168e-08 -2.3578415e-07 -3.4024871e-07 -826.8753 0 1671121 -826.8753 -826.8753 1.2218096e-08 1.3894022e-08 2.0147243e-08 2.6130223e-09 -826.8753 0 Loop time of 1.36877 on 1 procs for 919 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 = -826.820570293 -826.875300394 -826.875300394 Force two-norm initial, final = 7.75646 4.05266e-11 Force max component initial, final = 7.46181 2.36702e-11 Final line search alpha, max atom move = 1 2.36702e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 73.99 Neigh | 0.18763 | 0.18763 | 0.18763 | 0.0 | 13.71 Comm | 0.053566 | 0.053566 | 0.053566 | 0.0 | 3.91 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.06 Other | | 0.1138 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 207 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671121 -827.3507 -827.3507 -2069.5838 6.4045041 -125.20737 -6089.9487 -827.3507 0 1671200 -827.40057 -827.40057 43.233912 57.718558 39.240028 32.74315 -827.40057 0 1671300 -827.40146 -827.40146 -23.089468 -36.503524 -9.3450938 -23.419786 -827.40146 0 1671400 -827.40147 -827.40147 -1.0924028 -0.95405386 -0.735144 -1.5880105 -827.40147 0 1671500 -827.40147 -827.40147 1.2027304 1.4501881 1.2580979 0.89990529 -827.40147 0 1671600 -827.40147 -827.40147 1.0106606 0.68850768 1.3853729 0.95810126 -827.40147 0 1671700 -827.40147 -827.40147 0.061304852 0.068030812 -0.063599275 0.17948302 -827.40147 0 1671800 -827.40147 -827.40147 -0.013784907 -0.013091286 -0.018643717 -0.0096197189 -827.40147 0 1671900 -827.40147 -827.40147 7.923539e-05 -0.00090433448 0.0004255616 0.00071647906 -827.40147 0 1672000 -827.40147 -827.40147 -4.86382e-08 -5.7019106e-08 -2.2323085e-08 -6.6572408e-08 -827.40147 0 1672066 -827.40147 -827.40147 -8.9009907e-09 6.4947801e-08 -6.5276765e-08 -2.6374008e-08 -827.40147 0 Loop time of 1.41283 on 1 procs for 945 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 = -827.350703124 -827.401472734 -827.401472734 Force two-norm initial, final = 7.43853 1.21293e-10 Force max component initial, final = 7.15441 7.66541e-11 Final line search alpha, max atom move = 1 7.66541e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 73.88 Neigh | 0.19521 | 0.19521 | 0.19521 | 0.0 | 13.82 Comm | 0.055254 | 0.055254 | 0.055254 | 0.0 | 3.91 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.06 Other | | 0.1176 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 216 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672066 -827.81465 -827.81465 -1755.2991 -170.60027 64.405114 -5159.7022 -827.81465 0 1672100 -827.84826 -827.84826 686.70784 339.06714 1254.1126 466.94377 -827.84826 0 1672200 -827.85106 -827.85106 -10.224961 -2.4433532 1.510025 -29.741554 -827.85106 0 1672300 -827.85108 -827.85108 1.4545253 0.41284749 2.7185279 1.2322005 -827.85108 0 1672400 -827.85108 -827.85108 0.46879439 0.73104201 -1.641823 2.3171642 -827.85108 0 1672500 -827.85108 -827.85108 0.010592889 0.93211204 0.23152574 -1.1318591 -827.85108 0 1672600 -827.85108 -827.85108 0.0021673283 0.014122319 0.00097969752 -0.0086000321 -827.85108 0 1672700 -827.85108 -827.85108 -3.6740283e-05 0.014253049 -0.0076117417 -0.0067515286 -827.85108 0 1672800 -827.85108 -827.85108 -7.1545574e-05 2.5614025e-05 -0.00017803593 -6.2214817e-05 -827.85108 0 1672900 -827.85108 -827.85108 -6.6638658e-08 -1.7949559e-07 2.6447488e-08 -4.6867878e-08 -827.85108 0 1672968 -827.85108 -827.85108 1.7377025e-08 -2.5959541e-10 2.9889739e-08 2.250093e-08 -827.85108 0 Loop time of 1.32602 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 = -827.814652884 -827.851083411 -827.851083411 Force two-norm initial, final = 6.3081 5.11469e-11 Force max component initial, final = 6.05871 3.50848e-11 Final line search alpha, max atom move = 1 3.50848e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99339 | 0.99339 | 0.99339 | 0.0 | 74.92 Neigh | 0.16881 | 0.16881 | 0.16881 | 0.0 | 12.73 Comm | 0.051417 | 0.051417 | 0.051417 | 0.0 | 3.88 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.06 Other | | 0.1115 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672968 -828.13395 -828.13395 -1193.0955 -407.18065 247.5461 -3419.6519 -828.13395 0 1673000 -828.14885 -828.14885 20.931596 58.729988 -33.631614 37.696415 -828.14885 0 1673100 -828.14985 -828.14985 12.069798 -19.144554 -23.167634 78.521582 -828.14985 0 1673200 -828.14989 -828.14989 -1.9062821 -4.3778964 -0.16891493 -1.1720349 -828.14989 0 1673300 -828.14989 -828.14989 -0.0972333 0.74334199 -0.90804544 -0.12699645 -828.14989 0 1673400 -828.14989 -828.14989 -0.17548998 -0.32893133 0.085333018 -0.28287162 -828.14989 0 1673500 -828.14989 -828.14989 0.022604696 -0.023948427 0.064409816 0.027352699 -828.14989 0 1673600 -828.14989 -828.14989 0.0028266857 0.0051143168 0.00066283008 0.0027029101 -828.14989 0 1673700 -828.14989 -828.14989 0.00019419339 -1.5197386e-05 0.00066653327 -6.8755701e-05 -828.14989 0 1673745 -828.14989 -828.14989 -2.012886e-07 -3.747088e-07 -1.6737323e-07 -6.1783764e-08 -828.14989 0 Loop time of 1.16226 on 1 procs for 777 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 = -828.133946516 -828.149887844 -828.149887844 Force two-norm initial, final = 4.22068 5.09068e-10 Force max component initial, final = 4.01394 4.39705e-10 Final line search alpha, max atom move = 1 4.39705e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86489 | 0.86489 | 0.86489 | 0.0 | 74.41 Neigh | 0.15488 | 0.15488 | 0.15488 | 0.0 | 13.33 Comm | 0.044863 | 0.044863 | 0.044863 | 0.0 | 3.86 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.09676 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673745 -828.24044 -828.24044 -401.34089 -642.16246 506.1244 -1067.9846 -828.24044 0 1673800 -828.24189 -828.24189 -57.517775 -54.598156 -47.84858 -70.106588 -828.24189 0 1673900 -828.24196 -828.24196 7.9620353 20.680554 -4.3642609 7.5698128 -828.24196 0 1674000 -828.24196 -828.24196 -0.71713329 -0.92720009 -0.10484134 -1.1193584 -828.24196 0 1674100 -828.24196 -828.24196 -0.35982793 -0.36052515 -0.34147694 -0.37748171 -828.24196 0 1674200 -828.24196 -828.24196 0.06788379 0.1502648 0.074856032 -0.021469464 -828.24196 0 1674300 -828.24196 -828.24196 0.0003797692 0.022534852 0.0005944991 -0.021990044 -828.24196 0 1674400 -828.24196 -828.24196 -0.00025610315 -4.5387683e-05 -0.00023903473 -0.00048388702 -828.24196 0 1674413 -828.24196 -828.24196 -0.00080517251 -0.00063815618 -5.8331061e-05 -0.0017190303 -828.24196 0 Loop time of 0.958782 on 1 procs for 668 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 = -828.24043995 -828.241960606 -828.241960606 Force two-norm initial, final = 1.6208 2.17076e-06 Force max component initial, final = 1.25328 2.0173e-06 Final line search alpha, max atom move = 1 2.0173e-06 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73861 | 0.73861 | 0.73861 | 0.0 | 77.04 Neigh | 0.09999 | 0.09999 | 0.09999 | 0.0 | 10.43 Comm | 0.036519 | 0.036519 | 0.036519 | 0.0 | 3.81 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.06 Other | | 0.08295 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674413 -828.11987 -828.11987 464.16602 -849.67045 765.2202 1476.9483 -828.11987 0 1674500 -828.12273 -828.12273 -52.25836 -113.49598 6.4859691 -49.765066 -828.12273 0 1674600 -828.12277 -828.12277 -5.3178164 -6.7443779 0.63372293 -9.8427943 -828.12277 0 1674700 -828.12278 -828.12278 1.4730205 0.02109988 0.5337479 3.8642137 -828.12278 0 1674800 -828.12278 -828.12278 -0.073852216 1.7456263 -0.42119379 -1.5459892 -828.12278 0 1674867 -828.12278 -828.12278 -0.021744455 -0.01715328 -0.03092094 -0.017159145 -828.12278 0 Loop time of 0.702682 on 1 procs for 454 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 = -828.119868884 -828.122775488 -828.122775488 Force two-norm initial, final = 2.25247 5.54946e-05 Force max component initial, final = 1.73306 3.62822e-05 Final line search alpha, max atom move = 1 3.62822e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50027 | 0.50027 | 0.50027 | 0.0 | 71.19 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 16.73 Comm | 0.028054 | 0.028054 | 0.028054 | 0.0 | 3.99 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.05 Other | | 0.05632 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674867 -827.82479 -827.82479 1237.9108 -870.57603 943.51728 3640.7911 -827.82479 0 1674900 -827.8395 -827.8395 101.24823 63.685341 145.57456 94.484776 -827.8395 0 1675000 -827.84062 -827.84062 -1.714367 1.063534 4.0069518 -10.213587 -827.84062 0 1675100 -827.84064 -827.84064 -0.55408771 -0.83405284 -0.51930201 -0.30890827 -827.84064 0 1675200 -827.84064 -827.84064 -1.059072 -1.6549248 0.72971096 -2.2520021 -827.84064 0 1675300 -827.84064 -827.84064 0.070376263 1.4915743 -1.5089875 0.22854198 -827.84064 0 1675371 -827.84064 -827.84064 -0.11665786 -0.15914352 -0.15139336 -0.039436713 -827.84064 0 Loop time of 0.799098 on 1 procs for 504 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 = -827.824793792 -827.840640046 -827.840640046 Force two-norm initial, final = 4.70116 0.000270419 Force max component initial, final = 4.27251 0.000186832 Final line search alpha, max atom move = 1 0.000186832 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55571 | 0.55571 | 0.55571 | 0.0 | 69.54 Neigh | 0.1464 | 0.1464 | 0.1464 | 0.0 | 18.32 Comm | 0.032659 | 0.032659 | 0.032659 | 0.0 | 4.09 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.05 Other | | 0.06381 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 161 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675371 -827.43979 -827.43979 1689.8443 -917.58202 998.41243 4988.7026 -827.43979 0 1675400 -827.46591 -827.46591 391.39494 234.58283 520.1488 419.4532 -827.46591 0 1675500 -827.46782 -827.46782 20.607183 -35.024114 56.674461 40.171203 -827.46782 0 1675600 -827.46787 -827.46787 -0.63000662 -2.7653659 -0.25910832 1.1344544 -827.46787 0 1675700 -827.46787 -827.46787 -0.24227209 0.77468555 -4.5220174 3.0205155 -827.46787 0 1675800 -827.46787 -827.46787 0.20838134 0.2813455 0.14283078 0.20096775 -827.46787 0 1675900 -827.46787 -827.46787 -0.12882908 -0.10920352 -0.24498867 -0.032295054 -827.46787 0 1676000 -827.46787 -827.46787 -0.017133527 -0.030311688 -0.012910672 -0.0081782216 -827.46787 0 1676060 -827.46787 -827.46787 -0.01569959 -0.014006121 -0.022979388 -0.010113261 -827.46787 0 Loop time of 1.01777 on 1 procs for 689 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 = -827.439789415 -827.467873665 -827.467873665 Force two-norm initial, final = 6.29996 3.65e-05 Force max component initial, final = 5.85565 2.69787e-05 Final line search alpha, max atom move = 1 2.69787e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76245 | 0.76245 | 0.76245 | 0.0 | 74.91 Neigh | 0.12866 | 0.12866 | 0.12866 | 0.0 | 12.64 Comm | 0.039723 | 0.039723 | 0.039723 | 0.0 | 3.90 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.06 Other | | 0.08622 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 141 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676060 -827.76142 -827.76142 -1265.7914 -248.76863 73.694094 -3622.2996 -827.76142 0 1676100 -827.77792 -827.77792 36.411317 79.577065 119.44519 -89.788309 -827.77792 0 1676200 -827.7788 -827.7788 2.4837307 2.5986758 16.225406 -11.372889 -827.7788 0 1676300 -827.77882 -827.77882 1.8572901 1.0868038 3.0501055 1.434961 -827.77882 0 1676400 -827.77882 -827.77882 -0.2569605 -0.34114656 -0.22256322 -0.20717172 -827.77882 0 1676500 -827.77882 -827.77882 0.63312048 -0.46532037 0.024025098 2.3406567 -827.77882 0 1676600 -827.77882 -827.77882 -0.23945194 -0.061753119 -0.14683732 -0.50976538 -827.77882 0 1676700 -827.77882 -827.77882 -0.11817645 -0.27455232 -0.1592244 0.07924736 -827.77882 0 1676800 -827.77882 -827.77882 0.036336608 -0.40095663 0.63883236 -0.12886591 -827.77882 0 1676812 -827.77882 -827.77882 0.0072530051 0.045147331 0.018064306 -0.041452622 -827.77882 0 Loop time of 1.12016 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.761423757 -827.778817555 -827.778817555 Force two-norm initial, final = 4.43812 0.000110289 Force max component initial, final = 4.25314 5.29957e-05 Final line search alpha, max atom move = 1 5.29957e-05 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83327 | 0.83327 | 0.83327 | 0.0 | 74.39 Neigh | 0.14793 | 0.14793 | 0.14793 | 0.0 | 13.21 Comm | 0.043782 | 0.043782 | 0.043782 | 0.0 | 3.91 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.06 Other | | 0.09437 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 162 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 : 1676812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676812 -827.3727 -827.3727 1711.6852 -976.47765 1108.9764 5002.557 -827.3727 0 1676900 -827.4006 -827.4006 161.07577 322.26116 63.376239 97.589909 -827.4006 0 1677000 -827.40118 -827.40118 -9.3820894 36.086867 -45.569739 -18.663395 -827.40118 0 1677100 -827.40119 -827.40119 1.7185313 -2.5907796 8.0270286 -0.28065491 -827.40119 0 1677200 -827.4012 -827.4012 0.4307344 0.50972365 0.5960525 0.18642707 -827.4012 0 1677300 -827.4012 -827.4012 -0.0096438003 -0.030567071 0.0051075975 -0.0034719279 -827.4012 0 1677328 -827.4012 -827.4012 -0.020864117 -0.024173291 -0.036981715 -0.001437346 -827.4012 0 Loop time of 0.83037 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 = -827.372700056 -827.401198569 -827.401198569 Force two-norm initial, final = 6.35777 6.10808e-05 Force max component initial, final = 5.8722 4.34207e-05 Final line search alpha, max atom move = 1 4.34207e-05 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57227 | 0.57227 | 0.57227 | 0.0 | 68.92 Neigh | 0.15901 | 0.15901 | 0.15901 | 0.0 | 19.15 Comm | 0.033859 | 0.033859 | 0.033859 | 0.0 | 4.08 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.06 Other | | 0.06465 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59649 ave 59649 max 59649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59649 Ave neighs/atom = 514.216 Neighbor list builds = 173 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 : 1677328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677328 -826.99977 -826.99977 1745.9372 -846.65138 990.73716 5093.7259 -826.99977 0 1677400 -827.02728 -827.02728 252.36207 334.7991 309.20444 113.08266 -827.02728 0 1677500 -827.02814 -827.02814 7.7546496 25.942914 -11.377155 8.6981903 -827.02814 0 1677600 -827.02815 -827.02815 -3.0651104 -4.6767903 14.681219 -19.19976 -827.02815 0 1677700 -827.02815 -827.02815 0.79722327 0.77398352 -3.7585893 5.3762756 -827.02815 0 1677800 -827.02816 -827.02816 -1.0000348 -2.2211321 -0.0078216502 -0.77115072 -827.02816 0 1677900 -827.02816 -827.02816 -0.086394145 -0.20376185 0.037358685 -0.092779271 -827.02816 0 1678000 -827.02816 -827.02816 -0.095205835 -0.20384957 -0.014603515 -0.067164417 -827.02816 0 1678100 -827.02816 -827.02816 0.010040755 -0.010074385 0.020054193 0.020142456 -827.02816 0 1678200 -827.02816 -827.02816 0.00042880482 0.00035137053 0.00044643287 0.00048861107 -827.02816 0 1678251 -827.02816 -827.02816 -4.8446616e-06 -5.0947615e-06 -5.6078851e-06 -3.8313381e-06 -827.02816 0 Loop time of 1.32932 on 1 procs for 923 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 = -826.99976634 -827.028155282 -827.028155282 Force two-norm initial, final = 6.40402 1.20559e-08 Force max component initial, final = 5.98115 6.58668e-09 Final line search alpha, max atom move = 1 6.58668e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0241 | 1.0241 | 1.0241 | 0.0 | 77.04 Neigh | 0.13968 | 0.13968 | 0.13968 | 0.0 | 10.51 Comm | 0.050176 | 0.050176 | 0.050176 | 0.0 | 3.77 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.06 Other | | 0.1144 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59647 ave 59647 max 59647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59647 Ave neighs/atom = 514.198 Neighbor list builds = 153 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 : 1678251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678251 -826.66842 -826.66842 1551.6192 -748.48052 842.04597 4561.2921 -826.66842 0 1678300 -826.69042 -826.69042 -327.22588 -16.439413 -335.53503 -629.70319 -826.69042 0 1678400 -826.69151 -826.69151 -24.28957 -127.39718 54.470154 0.058315273 -826.69151 0 1678500 -826.69156 -826.69156 2.3284997 2.4373228 2.3940801 2.1540961 -826.69156 0 1678600 -826.69156 -826.69156 -1.9361394 -0.81037441 -5.0551139 0.057070098 -826.69156 0 1678700 -826.69156 -826.69156 -0.18735261 0.34100903 0.3589446 -1.2620115 -826.69156 0 1678800 -826.69156 -826.69156 -0.21797925 -0.54056944 0.16337357 -0.27674187 -826.69156 0 1678868 -826.69156 -826.69156 -0.094771844 -0.17674478 -0.013410545 -0.094160211 -826.69156 0 Loop time of 0.93657 on 1 procs for 617 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 = -826.668416375 -826.691560503 -826.691560503 Force two-norm initial, final = 5.72751 0.000243081 Force max component initial, final = 5.35777 0.000207689 Final line search alpha, max atom move = 1 0.000207689 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68438 | 0.68438 | 0.68438 | 0.0 | 73.07 Neigh | 0.13843 | 0.13843 | 0.13843 | 0.0 | 14.78 Comm | 0.036659 | 0.036659 | 0.036659 | 0.0 | 3.91 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.05 Other | | 0.07647 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 151 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678868 -826.39251 -826.39251 1320.1724 -572.36044 680.01723 3852.8605 -826.39251 0 1678900 -826.40778 -826.40778 -117.4485 -12.501565 -203.80931 -136.03461 -826.40778 0 1679000 -826.40893 -826.40893 -106.51092 -45.350407 -245.09833 -29.084026 -826.40893 0 1679100 -826.40901 -826.40901 1.8939451 -0.026237195 3.2508476 2.457225 -826.40901 0 1679200 -826.40902 -826.40902 0.25904815 -5.324876 1.2768292 4.8251913 -826.40902 0 1679300 -826.40902 -826.40902 0.072321085 -0.11456032 0.077324508 0.25419907 -826.40902 0 1679400 -826.40902 -826.40902 -0.25627595 -0.40617647 -0.18298908 -0.17966229 -826.40902 0 1679500 -826.40902 -826.40902 0.33898797 0.35030503 0.35310358 0.31355529 -826.40902 0 1679600 -826.40902 -826.40902 0.020218134 0.027159591 0.068284521 -0.034789709 -826.40902 0 1679700 -826.40902 -826.40902 0.013575076 -0.0077025879 0.050388249 -0.0019604342 -826.40902 0 1679800 -826.40902 -826.40902 0.053057425 0.16644963 -0.041971425 0.034694069 -826.40902 0 1679900 -826.40902 -826.40902 0.0064082682 0.0052910677 0.0067307375 0.0072029995 -826.40902 0 1679913 -826.40902 -826.40902 -0.028076288 -0.046707367 -0.027989023 -0.0095324736 -826.40902 0 Loop time of 1.48004 on 1 procs for 1045 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.392514534 -826.409016274 -826.409016274 Force two-norm initial, final = 4.81942 6.80869e-05 Force max component initial, final = 4.52703 5.4898e-05 Final line search alpha, max atom move = 1 5.4898e-05 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1564 | 1.1564 | 1.1564 | 0.0 | 78.13 Neigh | 0.13836 | 0.13836 | 0.13836 | 0.0 | 9.35 Comm | 0.055562 | 0.055562 | 0.055562 | 0.0 | 3.75 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.06 Other | | 0.1286 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 151 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679913 -826.1794 -826.1794 975.4233 -473.31561 484.87921 2914.7063 -826.1794 0 1680000 -826.18929 -826.18929 -0.18608825 -18.498468 -4.7125706 22.652774 -826.18929 0 1680100 -826.18938 -826.18938 4.0622042 -4.0019947 4.8615127 11.327095 -826.18938 0 1680200 -826.18939 -826.18939 0.46220893 0.84334171 -0.075485427 0.61877051 -826.18939 0 1680300 -826.18939 -826.18939 -0.19830579 -0.24609178 -0.21243286 -0.13639272 -826.18939 0 1680400 -826.18939 -826.18939 -0.61656295 -0.58129469 -1.0581559 -0.21023827 -826.18939 0 1680500 -826.18939 -826.18939 -0.31498428 0.011667958 -0.37060447 -0.58601634 -826.18939 0 1680600 -826.18939 -826.18939 -0.2014926 0.017763143 -0.16517535 -0.4570656 -826.18939 0 1680700 -826.18939 -826.18939 -0.1128777 -0.014176929 -0.12021995 -0.20423622 -826.18939 0 1680800 -826.18939 -826.18939 0.0025486537 0.0055653581 -0.014234607 0.01631521 -826.18939 0 1680900 -826.18939 -826.18939 0.0003451453 0.00078949747 0.0010091365 -0.00076319803 -826.18939 0 1681000 -826.18939 -826.18939 -3.4760728e-07 -4.6746916e-07 -3.6523687e-06 3.077016e-06 -826.18939 0 1681056 -826.18939 -826.18939 1.3376537e-07 1.7541078e-07 1.0552383e-07 1.203615e-07 -826.18939 0 Loop time of 1.60191 on 1 procs for 1143 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 = -826.17940448 -826.189386035 -826.189386035 Force two-norm initial, final = 3.6526 3.11349e-10 Force max component initial, final = 3.42564 2.06211e-10 Final line search alpha, max atom move = 1 2.06211e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2654 | 1.2654 | 1.2654 | 0.0 | 78.99 Neigh | 0.13499 | 0.13499 | 0.13499 | 0.0 | 8.43 Comm | 0.059692 | 0.059692 | 0.059692 | 0.0 | 3.73 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.06 Other | | 0.1407 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 148 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681056 -826.03221 -826.03221 663.09503 -349.88111 337.25909 2001.9071 -826.03221 0 1681100 -826.03673 -826.03673 -32.854931 -48.272104 10.4147 -60.707389 -826.03673 0 1681200 -826.03697 -826.03697 9.1069854 3.323527 35.396863 -11.399434 -826.03697 0 1681300 -826.03698 -826.03698 -0.63708566 0.17505791 -0.31776422 -1.7685507 -826.03698 0 1681400 -826.03698 -826.03698 -0.61655048 -1.0871978 1.3123937 -2.0748473 -826.03698 0 1681500 -826.03698 -826.03698 0.019602456 -0.0098750565 0.079496441 -0.010814016 -826.03698 0 1681600 -826.03698 -826.03698 0.00032374726 0.00089040694 -0.0014746631 0.001555498 -826.03698 0 1681700 -826.03698 -826.03698 2.6359087e-06 -1.2868947e-05 1.510361e-05 5.6730636e-06 -826.03698 0 1681774 -826.03698 -826.03698 -1.2894335e-08 2.8779123e-08 -2.6851241e-07 2.0105028e-07 -826.03698 0 Loop time of 1.06738 on 1 procs for 718 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 = -826.032212721 -826.036976537 -826.036976537 Force two-norm initial, final = 2.51515 6.75358e-10 Force max component initial, final = 2.35334 3.15689e-10 Final line search alpha, max atom move = 1 3.15689e-10 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79563 | 0.79563 | 0.79563 | 0.0 | 74.54 Neigh | 0.1403 | 0.1403 | 0.1403 | 0.0 | 13.14 Comm | 0.041321 | 0.041321 | 0.041321 | 0.0 | 3.87 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.08935 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59560 ave 59560 max 59560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59560 Ave neighs/atom = 513.448 Neighbor list builds = 153 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681774 -825.95201 -825.95201 386.60457 -163.54014 184.63225 1138.7216 -825.95201 0 1681800 -825.95335 -825.95335 -85.674474 -154.23277 -27.68537 -75.105278 -825.95335 0 1681900 -825.9535 -825.9535 9.3251747 14.945938 16.753396 -3.7238104 -825.9535 0 1682000 -825.9535 -825.9535 -1.3958045 0.65912124 -0.88394431 -3.9625903 -825.9535 0 1682100 -825.9535 -825.9535 -0.21956038 -0.13729572 -0.081098921 -0.44028649 -825.9535 0 1682200 -825.9535 -825.9535 0.35583334 0.24258585 0.16442 0.66049417 -825.9535 0 1682300 -825.9535 -825.9535 0.0113261 0.018227434 0.012355814 0.0033950524 -825.9535 0 1682400 -825.9535 -825.9535 0.0167428 0.0086196189 0.036258142 0.0053506381 -825.9535 0 1682500 -825.9535 -825.9535 0.00010784663 -0.0010865341 0.0013015337 0.00010854027 -825.9535 0 1682600 -825.9535 -825.9535 4.6193473e-07 2.8171105e-07 3.6400376e-07 7.4008938e-07 -825.9535 0 1682601 -825.9535 -825.9535 -5.7937413e-07 -5.4287563e-07 -5.5381208e-07 -6.4143468e-07 -825.9535 0 Loop time of 1.15052 on 1 procs for 827 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 = -825.952014764 -825.953499842 -825.953499842 Force two-norm initial, final = 1.41954 1.59535e-09 Force max component initial, final = 1.33881 7.54142e-10 Final line search alpha, max atom move = 1 7.54142e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91625 | 0.91625 | 0.91625 | 0.0 | 79.64 Neigh | 0.087195 | 0.087195 | 0.087195 | 0.0 | 7.58 Comm | 0.042918 | 0.042918 | 0.042918 | 0.0 | 3.73 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.1033 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59528 ave 59528 max 59528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59528 Ave neighs/atom = 513.172 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 : 1682601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682601 -825.93881 -825.93881 68.164181 -31.311747 32.844404 202.95989 -825.93881 0 1682700 -825.93886 -825.93886 0.40321816 0.52905655 0.35841782 0.3221801 -825.93886 0 1682800 -825.93886 -825.93886 1.4743849 2.8775632 0.16249203 1.3830994 -825.93886 0 1682900 -825.93886 -825.93886 -0.0067676837 0.033670261 -0.019195712 -0.034777601 -825.93886 0 1683000 -825.93886 -825.93886 -2.5548204e-05 -0.00026824118 -0.00025052289 0.00044211947 -825.93886 0 1683100 -825.93886 -825.93886 -1.3808325e-07 -6.7576728e-07 -1.9997383e-07 4.6149136e-07 -825.93886 0 1683182 -825.93886 -825.93886 -6.2199187e-09 -2.0098967e-07 4.4814257e-08 1.3751566e-07 -825.93886 0 Loop time of 0.779691 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.938814977 -825.938863955 -825.938863955 Force two-norm initial, final = 0.253636 2.96234e-10 Force max component initial, final = 0.238643 2.36331e-10 Final line search alpha, max atom move = 1 2.36331e-10 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64658 | 0.64658 | 0.64658 | 0.0 | 82.93 Neigh | 0.031373 | 0.031373 | 0.031373 | 0.0 | 4.02 Comm | 0.02903 | 0.02903 | 0.02903 | 0.0 | 3.72 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.07 Other | | 0.07209 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 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 : 1683182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683182 -825.99255 -825.99255 -248.80096 102.2879 -119.34485 -729.34593 -825.99255 0 1683200 -825.99306 -825.99306 27.320947 10.449417 42.37574 29.137684 -825.99306 0 1683300 -825.99314 -825.99314 -5.9201155 -15.709085 -10.220521 8.1692598 -825.99314 0 1683400 -825.99315 -825.99315 0.36230602 0.12011872 0.50893249 0.45786686 -825.99315 0 1683500 -825.99315 -825.99315 0.24251649 -0.043215948 0.25044793 0.52031747 -825.99315 0 1683600 -825.99315 -825.99315 0.0053859225 0.26935736 0.085911344 -0.33911094 -825.99315 0 1683700 -825.99315 -825.99315 0.29433449 0.52944521 0.017434726 0.33612354 -825.99315 0 1683726 -825.99315 -825.99315 0.010500691 0.093817249 0.044362509 -0.10667768 -825.99315 0 Loop time of 0.766367 on 1 procs for 544 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 = -825.992546041 -825.993147035 -825.993147035 Force two-norm initial, final = 0.906975 0.000175473 Force max component initial, final = 0.857589 0.000125435 Final line search alpha, max atom move = 1 0.000125435 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6059 | 0.6059 | 0.6059 | 0.0 | 79.06 Neigh | 0.064323 | 0.064323 | 0.064323 | 0.0 | 8.39 Comm | 0.028399 | 0.028399 | 0.028399 | 0.0 | 3.71 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.06 Other | | 0.06714 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 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 : 1683726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683726 -826.11329 -826.11329 -493.16871 286.51934 -248.73224 -1517.2932 -826.11329 0 1683800 -826.11618 -826.11618 -49.73904 12.00684 -98.764689 -62.459272 -826.11618 0 1683900 -826.11623 -826.11623 -0.37594189 -1.4281009 -0.14023976 0.44051506 -826.11623 0 1684000 -826.11623 -826.11623 0.84684431 3.628976 1.6826027 -2.7710458 -826.11623 0 1684078 -826.11623 -826.11623 0.052086892 0.14918549 0.02510206 -0.018026869 -826.11623 0 Loop time of 0.557698 on 1 procs for 352 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 = -826.113285287 -826.116227995 -826.116227995 Force two-norm initial, final = 1.90953 0.000223249 Force max component initial, final = 1.78398 0.000175384 Final line search alpha, max atom move = 1 0.000175384 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39246 | 0.39246 | 0.39246 | 0.0 | 70.37 Neigh | 0.098801 | 0.098801 | 0.098801 | 0.0 | 17.72 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 3.98 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.06 Other | | 0.04387 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 108 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 : 1684078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684078 -826.30019 -826.30019 -808.24275 352.64886 -383.03144 -2394.3457 -826.30019 0 1684100 -826.30629 -826.30629 -118.87643 -228.18034 29.248094 -157.69703 -826.30629 0 1684200 -826.30727 -826.30727 -46.944847 6.7703728 -64.565234 -83.03968 -826.30727 0 1684300 -826.30732 -826.30732 2.9363258 -1.2017607 5.4059563 4.6047818 -826.30732 0 1684400 -826.30732 -826.30732 -0.7320716 -1.0621393 -0.42727225 -0.70680327 -826.30732 0 1684500 -826.30732 -826.30732 -0.0017567913 0.013246618 -0.012761693 -0.0057552993 -826.30732 0 1684600 -826.30732 -826.30732 -0.0080007132 -0.017521178 -0.018555483 0.012074522 -826.30732 0 1684700 -826.30732 -826.30732 0.00023291857 0.00014733307 0.00028484392 0.00026657871 -826.30732 0 1684800 -826.30732 -826.30732 -1.7317615e-05 -1.7455042e-05 -1.6211445e-05 -1.8286358e-05 -826.30732 0 1684900 -826.30732 -826.30732 2.8048283e-08 5.5198165e-08 5.3196123e-09 2.3627073e-08 -826.30732 0 1684959 -826.30732 -826.30732 3.9686639e-09 -3.491337e-08 2.67792e-08 2.0040162e-08 -826.30732 0 Loop time of 1.22865 on 1 procs for 881 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 = -826.300191448 -826.307321822 -826.307321822 Force two-norm initial, final = 2.98695 5.74663e-11 Force max component initial, final = 2.81487 4.10366e-11 Final line search alpha, max atom move = 1 4.10366e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98034 | 0.98034 | 0.98034 | 0.0 | 79.79 Neigh | 0.09343 | 0.09343 | 0.09343 | 0.0 | 7.60 Comm | 0.045279 | 0.045279 | 0.045279 | 0.0 | 3.69 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.06 Other | | 0.1086 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684959 -826.55101 -826.55101 -1061.2069 494.48089 -516.6942 -3161.4074 -826.55101 0 1685000 -826.56296 -826.56296 -60.821385 36.594519 -147.78106 -71.277611 -826.56296 0 1685100 -826.5636 -826.5636 8.558667 7.2856979 17.824636 0.565667 -826.5636 0 1685200 -826.56361 -826.56361 -0.73429035 -1.4774592 -0.73506439 0.0096525271 -826.56361 0 1685300 -826.56361 -826.56361 -1.5144913 -2.7207842 -0.86024424 -0.96244536 -826.56361 0 1685400 -826.56361 -826.56361 -0.0077350755 0.0013137859 -0.013361549 -0.011157463 -826.56361 0 1685500 -826.56361 -826.56361 -0.0050760219 -0.0089425578 -0.00076602236 -0.0055194855 -826.56361 0 1685600 -826.56361 -826.56361 -0.00011915573 -0.00012165775 -0.00021454047 -2.1268956e-05 -826.56361 0 1685700 -826.56361 -826.56361 1.2444425e-06 1.0248143e-06 1.3747222e-06 1.3337911e-06 -826.56361 0 1685741 -826.56361 -826.56361 2.189095e-07 1.9687746e-07 2.1518782e-07 2.4466322e-07 -826.56361 0 Loop time of 1.12982 on 1 procs for 782 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 = -826.55100705 -826.563610318 -826.563610318 Force two-norm initial, final = 3.95007 6.15079e-10 Force max component initial, final = 3.71597 2.87588e-10 Final line search alpha, max atom move = 1 2.87588e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86944 | 0.86944 | 0.86944 | 0.0 | 76.95 Neigh | 0.11958 | 0.11958 | 0.11958 | 0.0 | 10.58 Comm | 0.042426 | 0.042426 | 0.042426 | 0.0 | 3.76 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.06 Other | | 0.09755 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 130 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 : 1685741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685741 -826.8599 -826.8599 -1300.4755 589.41389 -676.34344 -3814.497 -826.8599 0 1685800 -826.87782 -826.87782 -219.03008 -8.199814 -248.6274 -400.26303 -826.87782 0 1685900 -826.87861 -826.87861 3.9220775 9.2762265 7.8220318 -5.3320259 -826.87861 0 1686000 -826.87861 -826.87861 12.886033 -3.5214849 22.612327 19.567258 -826.87861 0 1686100 -826.87861 -826.87861 -4.6099042 -3.9469907 -2.6341404 -7.2485813 -826.87861 0 1686200 -826.87861 -826.87861 0.0040914726 0.011625858 -0.0051895494 0.0058381086 -826.87861 0 1686230 -826.87861 -826.87861 -0.0014505857 -0.0013962719 -0.0015256468 -0.0014298384 -826.87861 0 Loop time of 0.76082 on 1 procs for 489 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 = -826.859896768 -826.878613972 -826.878613972 Force two-norm initial, final = 4.77544 3.47277e-06 Force max component initial, final = 4.48254 1.79239e-06 Final line search alpha, max atom move = 1 1.79239e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54491 | 0.54491 | 0.54491 | 0.0 | 71.62 Neigh | 0.12461 | 0.12461 | 0.12461 | 0.0 | 16.38 Comm | 0.029987 | 0.029987 | 0.029987 | 0.0 | 3.94 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.05 Other | | 0.0608 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 136 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686230 -827.21504 -827.21504 -1473.7414 693.62193 -813.90865 -4300.9375 -827.21504 0 1686300 -827.2387 -827.2387 -3.9238855 -5.0971374 -6.4123727 -0.26214632 -827.2387 0 1686400 -827.23925 -827.23925 -5.2490343 5.8353304 -7.285046 -14.297387 -827.23925 0 1686500 -827.23926 -827.23926 1.5365007 6.1094624 2.4340189 -3.9339792 -827.23926 0 1686600 -827.23926 -827.23926 -0.36463386 1.587446 -2.5243909 -0.15695661 -827.23926 0 1686700 -827.23926 -827.23926 -0.066860877 -0.14342077 -0.14917089 0.092009035 -827.23926 0 1686800 -827.23926 -827.23926 -0.15314565 -0.20535218 -0.068892538 -0.18519224 -827.23926 0 1686869 -827.23926 -827.23926 0.089227816 0.071610169 0.024928037 0.17114524 -827.23926 0 Loop time of 1.01094 on 1 procs for 639 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 = -827.215044339 -827.239257178 -827.239257178 Force two-norm initial, final = 5.39959 0.000226098 Force max component initial, final = 5.05269 0.000201068 Final line search alpha, max atom move = 1 0.000201068 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71208 | 0.71208 | 0.71208 | 0.0 | 70.44 Neigh | 0.17845 | 0.17845 | 0.17845 | 0.0 | 17.65 Comm | 0.040332 | 0.040332 | 0.040332 | 0.0 | 3.99 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.06 Other | | 0.07938 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 195 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686869 -827.59465 -827.59465 -1514.4408 817.61873 -910.21833 -4450.7229 -827.59465 0 1686900 -827.61929 -827.61929 -16.971236 -92.659915 189.75642 -148.01021 -827.61929 0 1687000 -827.62116 -827.62116 -28.509055 33.653863 -63.51946 -55.661567 -827.62116 0 1687100 -827.62121 -827.62121 -20.868584 -25.235344 -30.253509 -7.1168999 -827.62121 0 1687200 -827.62122 -827.62122 -4.9760443 -3.8640692 -2.4542478 -8.6098157 -827.62122 0 1687300 -827.62122 -827.62122 2.2962576 0.52766879 1.3665714 4.9945326 -827.62122 0 1687400 -827.62122 -827.62122 -0.29184381 -0.50517558 -0.034833978 -0.33552187 -827.62122 0 1687500 -827.62122 -827.62122 -0.13458391 -0.25372015 -0.046989921 -0.10304166 -827.62122 0 1687600 -827.62122 -827.62122 -0.045880157 -0.030882961 -0.060153312 -0.046604197 -827.62122 0 1687700 -827.62122 -827.62122 0.00051382028 -0.0057441102 0.014520986 -0.0072354153 -827.62122 0 1687800 -827.62122 -827.62122 3.0858069e-06 -5.7637414e-07 -3.5715581e-05 4.5549376e-05 -827.62122 0 1687900 -827.62122 -827.62122 -1.5826831e-06 -9.6422942e-07 -2.8995603e-06 -8.8425965e-07 -827.62122 0 1687939 -827.62122 -827.62122 -1.2746409e-07 -1.5957447e-07 -1.822415e-07 -4.0576289e-08 -827.62122 0 Loop time of 1.5738 on 1 procs for 1070 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 = -827.594652347 -827.621217675 -827.621217675 Force two-norm initial, final = 5.62491 3.2096e-10 Force max component initial, final = 5.22692 2.1397e-10 Final line search alpha, max atom move = 1 2.1397e-10 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 75.54 Neigh | 0.18964 | 0.18964 | 0.18964 | 0.0 | 12.05 Comm | 0.060632 | 0.060632 | 0.060632 | 0.0 | 3.85 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.06 Other | | 0.1335 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 206 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687939 -827.95784 -827.95784 -1422.4461 888.46895 -992.09205 -4163.7151 -827.95784 0 1688000 -827.98074 -827.98074 -23.206775 -35.528639 22.691397 -56.783084 -827.98074 0 1688100 -827.98141 -827.98141 -15.016048 -10.574891 -10.657981 -23.815271 -827.98141 0 1688200 -827.98143 -827.98143 0.15721189 7.8897279 -0.21090326 -7.207189 -827.98143 0 1688300 -827.98144 -827.98144 1.2191862 2.4164902 3.1510645 -1.9099963 -827.98144 0 1688400 -827.98144 -827.98144 -0.32780464 -0.45691805 -0.44005559 -0.086440264 -827.98144 0 1688500 -827.98144 -827.98144 -0.017954438 0.13565961 -0.20673121 0.017208288 -827.98144 0 1688600 -827.98144 -827.98144 0.35053981 0.68026604 0.12520367 0.24614971 -827.98144 0 1688700 -827.98144 -827.98144 0.16944589 0.058040184 0.28237326 0.16792423 -827.98144 0 1688800 -827.98144 -827.98144 0.016275027 0.010324428 0.051915502 -0.01341485 -827.98144 0 1688900 -827.98144 -827.98144 -0.012501981 -0.027157055 -0.0078192674 -0.002529621 -827.98144 0 1689000 -827.98144 -827.98144 0.00068205575 0.0002960028 0.00021208949 0.001538075 -827.98144 0 1689096 -827.98144 -827.98144 -1.2092192e-08 1.5111746e-07 -8.4474231e-08 -1.029198e-07 -827.98144 0 Loop time of 1.67329 on 1 procs for 1157 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 = -827.957841832 -827.981436294 -827.981436294 Force two-norm initial, final = 5.32461 2.47395e-10 Force max component initial, final = 4.88823 1.77328e-10 Final line search alpha, max atom move = 1 1.77328e-10 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2987 | 1.2987 | 1.2987 | 0.0 | 77.62 Neigh | 0.1653 | 0.1653 | 0.1653 | 0.0 | 9.88 Comm | 0.062869 | 0.062869 | 0.062869 | 0.0 | 3.76 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.1451 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 178 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689096 -828.24388 -828.24388 -1098.3728 930.78526 -1007.5952 -3218.3085 -828.24388 0 1689100 -828.25074 -828.25074 -220.98231 1443.5629 1790.8267 -3897.3365 -828.25074 0 1689200 -828.25793 -828.25793 140.12984 133.23978 91.099559 196.05017 -828.25793 0 1689300 -828.25801 -828.25801 -2.0762001 -1.1792209 -1.8621887 -3.1871908 -828.25801 0 1689400 -828.25801 -828.25801 -0.49037613 -0.90412931 -0.28628737 -0.2807117 -828.25801 0 1689500 -828.25801 -828.25801 -0.48024405 -0.15670427 -0.45702835 -0.82699953 -828.25801 0 1689600 -828.25801 -828.25801 -0.043861637 -0.055207568 -0.062083785 -0.014293559 -828.25801 0 1689700 -828.25801 -828.25801 0.0025769686 0.0028236124 0.00026514999 0.0046421435 -828.25801 0 1689800 -828.25801 -828.25801 -0.00017745247 -0.00013557164 -0.00018345381 -0.00021333197 -828.25801 0 1689900 -828.25801 -828.25801 -7.6412906e-09 2.2964323e-09 -2.9069686e-08 3.8493818e-09 -828.25801 0 1689934 -828.25801 -828.25801 8.1354472e-08 5.1828561e-08 1.5865751e-07 3.3577343e-08 -828.25801 0 Loop time of 1.21722 on 1 procs for 838 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 = -828.243875158 -828.258012612 -828.258012612 Force two-norm initial, final = 4.2524 2.03007e-10 Force max component initial, final = 3.77716 1.86189e-10 Final line search alpha, max atom move = 1 1.86189e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94072 | 0.94072 | 0.94072 | 0.0 | 77.28 Neigh | 0.12652 | 0.12652 | 0.12652 | 0.0 | 10.39 Comm | 0.045687 | 0.045687 | 0.045687 | 0.0 | 3.75 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.05 Other | | 0.1035 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 138 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 : 1689934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689934 -828.3754 -828.3754 -475.12814 951.49055 -921.02555 -1455.8494 -828.3754 0 1690000 -828.37823 -828.37823 -25.900076 -23.513103 -108.1311 53.943975 -828.37823 0 1690100 -828.37838 -828.37838 2.1898578 12.666081 -4.2765181 -1.8199896 -828.37838 0 1690200 -828.37838 -828.37838 0.54053493 2.5514151 -0.23011694 -0.6996934 -828.37838 0 1690300 -828.37838 -828.37838 -2.5161042 -1.2763688 -2.7367275 -3.5352164 -828.37838 0 1690400 -828.37838 -828.37838 -0.14118013 -0.30803224 0.17503126 -0.29053939 -828.37838 0 1690500 -828.37838 -828.37838 -0.11652039 -0.13933619 -0.25192474 0.041699749 -828.37838 0 1690600 -828.37838 -828.37838 -0.080498614 0.03000492 -0.21047034 -0.06103042 -828.37838 0 1690700 -828.37838 -828.37838 -0.05131577 -0.049354602 -0.064238765 -0.040353943 -828.37838 0 1690800 -828.37838 -828.37838 -0.00016379054 -0.00010431905 -0.00051865355 0.00013160099 -828.37838 0 1690900 -828.37838 -828.37838 -0.00041952251 -0.00020566089 -0.00041691901 -0.00063598764 -828.37838 0 1690940 -828.37838 -828.37838 -3.5459062e-06 -5.3769396e-05 4.9876056e-05 -6.7443787e-06 -828.37838 0 Loop time of 1.42347 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.375399902 -828.378376861 -828.378376861 Force two-norm initial, final = 2.36372 9.84263e-08 Force max component initial, final = 1.70827 6.3076e-08 Final line search alpha, max atom move = 1 6.3076e-08 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1301 | 1.1301 | 1.1301 | 0.0 | 79.39 Neigh | 0.11605 | 0.11605 | 0.11605 | 0.0 | 8.15 Comm | 0.052144 | 0.052144 | 0.052144 | 0.0 | 3.66 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.06 Other | | 0.1241 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 126 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690940 -828.28745 -828.28745 384.03022 876.55717 -752.38396 1027.9175 -828.28745 0 1691000 -828.28885 -828.28885 18.239722 1.6988196 32.647207 20.373139 -828.28885 0 1691100 -828.28887 -828.28887 -4.2883794 -11.407626 6.7033858 -8.1608975 -828.28887 0 1691200 -828.28887 -828.28887 -0.25277995 1.0500648 -0.092135466 -1.7162691 -828.28887 0 1691300 -828.28887 -828.28887 0.20669056 -0.17080133 0.14662821 0.6442448 -828.28887 0 1691400 -828.28887 -828.28887 0.12073791 0.12661971 0.18046455 0.05512948 -828.28887 0 1691500 -828.28887 -828.28887 0.0073969418 0.008031028 0.0059416609 0.0082181363 -828.28887 0 1691600 -828.28887 -828.28887 0.0018855735 -0.0012496223 0.00046953419 0.0064368085 -828.28887 0 1691700 -828.28887 -828.28887 -3.8709821e-06 3.5525263e-06 -2.1899761e-05 6.7342883e-06 -828.28887 0 1691800 -828.28887 -828.28887 -1.9811516e-08 1.5567955e-08 -1.1864486e-08 -6.3138019e-08 -828.28887 0 1691805 -828.28887 -828.28887 -3.8794579e-09 -2.8127235e-08 3.1205959e-08 -1.4717098e-08 -828.28887 0 Loop time of 1.20504 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 = -828.287450113 -828.288869003 -828.288869003 Force two-norm initial, final = 1.84922 9.39463e-11 Force max component initial, final = 1.20603 3.66196e-11 Final line search alpha, max atom move = 1 3.66196e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97825 | 0.97825 | 0.97825 | 0.0 | 81.18 Neigh | 0.075619 | 0.075619 | 0.075619 | 0.0 | 6.28 Comm | 0.04341 | 0.04341 | 0.04341 | 0.0 | 3.60 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.06 Other | | 0.1068 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 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 : 1691805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691805 -827.97013 -827.97013 1360.8883 737.72792 -465.6998 3810.6367 -827.97013 0 1691900 -827.98707 -827.98707 9.8045283 72.42881 63.651805 -106.66703 -827.98707 0 1692000 -827.98732 -827.98732 6.109426 9.0570158 7.2001298 2.0711323 -827.98732 0 1692100 -827.98732 -827.98732 -0.37053823 -0.78828066 -0.49344581 0.17011178 -827.98732 0 1692200 -827.98732 -827.98732 -0.007707809 -0.2809472 -0.093980852 0.35180462 -827.98732 0 1692300 -827.98732 -827.98732 -0.089265382 -0.079411597 -0.14101972 -0.04736483 -827.98732 0 1692400 -827.98732 -827.98732 -2.4135178e-05 0.0011685492 0.001173912 -0.0024148667 -827.98732 0 1692500 -827.98732 -827.98732 0.00059370653 0.00026367865 0.00059704805 0.00092039288 -827.98732 0 1692600 -827.98732 -827.98732 -1.4187114e-07 1.1779218e-06 4.5713769e-08 -1.6492489e-06 -827.98732 0 1692640 -827.98732 -827.98732 5.2750532e-08 4.5224618e-08 9.0360561e-08 2.2666417e-08 -827.98732 0 Loop time of 1.22661 on 1 procs for 835 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 = -827.970131852 -827.98732291 -827.98732291 Force two-norm initial, final = 4.77103 1.29318e-10 Force max component initial, final = 4.47124 1.06057e-10 Final line search alpha, max atom move = 1 1.06057e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94013 | 0.94013 | 0.94013 | 0.0 | 76.64 Neigh | 0.13583 | 0.13583 | 0.13583 | 0.0 | 11.07 Comm | 0.046105 | 0.046105 | 0.046105 | 0.0 | 3.76 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.06 Other | | 0.1037 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 146 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692640 -827.48291 -827.48291 2123.8396 466.04353 -213.81955 6119.2949 -827.48291 0 1692700 -827.52393 -827.52393 14.168277 -14.750235 25.19117 32.063896 -827.52393 0 1692800 -827.52518 -827.52518 -11.668978 10.348221 -27.388342 -17.966812 -827.52518 0 1692900 -827.52521 -827.52521 6.2371774 1.5582869 8.1425671 9.0106783 -827.52521 0 1693000 -827.52521 -827.52521 8.5647343 17.418274 7.8208861 0.45504245 -827.52521 0 1693100 -827.52521 -827.52521 -0.2809522 -2.347273 0.42745109 1.0769653 -827.52521 0 1693200 -827.52521 -827.52521 0.020825686 0.028305379 0.0057077856 0.028463892 -827.52521 0 1693300 -827.52521 -827.52521 0.021110333 0.037517038 0.011201388 0.014612573 -827.52521 0 1693400 -827.52521 -827.52521 -0.0054505185 -0.006641789 -0.0053538252 -0.0043559412 -827.52521 0 1693500 -827.52521 -827.52521 -3.4917215e-05 -1.4984872e-05 -5.7196285e-05 -3.2570488e-05 -827.52521 0 1693564 -827.52521 -827.52521 3.8698492e-06 7.8981485e-08 6.2110188e-06 5.3195472e-06 -827.52521 0 Loop time of 1.38711 on 1 procs for 924 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 = -827.482911422 -827.525209778 -827.525209778 Force two-norm initial, final = 7.50788 1.01421e-08 Force max component initial, final = 7.18192 7.29245e-09 Final line search alpha, max atom move = 1 7.29245e-09 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0364 | 1.0364 | 1.0364 | 0.0 | 74.71 Neigh | 0.18251 | 0.18251 | 0.18251 | 0.0 | 13.16 Comm | 0.052901 | 0.052901 | 0.052901 | 0.0 | 3.81 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.05 Other | | 0.1144 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 198 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693564 -826.91606 -826.91606 2557.6576 139.22323 -11.084806 7544.8344 -826.91606 0 1693600 -826.97483 -826.97483 49.812048 147.77731 69.951638 -68.292809 -826.97483 0 1693700 -826.97766 -826.97766 -69.957942 -90.808874 -62.081415 -56.983537 -826.97766 0 1693800 -826.97775 -826.97775 -3.1833853 -3.8895499 1.3266208 -6.9872269 -826.97775 0 1693900 -826.97776 -826.97776 -2.4417816 2.0501035 -12.386013 3.0105644 -826.97776 0 1694000 -826.97776 -826.97776 -1.9655178 -3.3939433 -1.194024 -1.3085859 -826.97776 0 1694100 -826.97776 -826.97776 0.027287802 0.13647389 0.114801 -0.16941148 -826.97776 0 1694200 -826.97776 -826.97776 -0.023977104 -0.02941913 -0.020169357 -0.022342826 -826.97776 0 1694300 -826.97776 -826.97776 7.1212971e-05 0.0011642024 -0.0011253052 0.00017474166 -826.97776 0 1694400 -826.97776 -826.97776 -2.9266075e-07 -1.7015931e-06 -2.6460175e-06 3.4696284e-06 -826.97776 0 1694482 -826.97776 -826.97776 5.160079e-09 3.9858642e-09 -1.0740906e-08 2.2235279e-08 -826.97776 0 Loop time of 1.39056 on 1 procs for 918 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 = -826.916059611 -826.977757685 -826.977757685 Force two-norm initial, final = 9.22567 3.77116e-11 Force max component initial, final = 8.85849 2.61046e-11 Final line search alpha, max atom move = 1 2.61046e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.036 | 1.036 | 1.036 | 0.0 | 74.50 Neigh | 0.18642 | 0.18642 | 0.18642 | 0.0 | 13.41 Comm | 0.052917 | 0.052917 | 0.052917 | 0.0 | 3.81 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.01 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.06 Other | | 0.1142 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 201 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694482 -826.343 -826.343 2704.9211 -107.10469 125.65574 8096.2124 -826.343 0 1694500 -826.40322 -826.40322 -82.291814 -437.2544 73.491461 116.88749 -826.40322 0 1694600 -826.41153 -826.41153 -0.53127174 70.370266 -18.633171 -53.33091 -826.41153 0 1694700 -826.41163 -826.41163 15.151592 28.962397 3.7992014 12.693179 -826.41163 0 1694800 -826.41164 -826.41164 -1.3449855 -1.3473553 0.66274198 -3.3503433 -826.41164 0 1694900 -826.41164 -826.41164 0.085972057 3.0609041 -2.9363463 0.13335837 -826.41164 0 1695000 -826.41164 -826.41164 0.04884689 0.26689879 -0.44237941 0.32202129 -826.41164 0 1695100 -826.41164 -826.41164 -0.33576769 -0.16002809 -0.80900666 -0.038268303 -826.41164 0 1695200 -826.41164 -826.41164 -0.11872354 -0.11228015 -0.12336906 -0.12052141 -826.41164 0 1695300 -826.41164 -826.41164 0.0031638907 0.055181489 -0.0211185 -0.024571317 -826.41164 0 1695400 -826.41164 -826.41164 -0.0023327987 -0.00050863403 -0.00024178175 -0.0062479803 -826.41164 0 1695417 -826.41164 -826.41164 0.00012098105 0.00018902079 -0.00012005428 0.00029397664 -826.41164 0 Loop time of 1.39174 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.342995016 -826.411638365 -826.411638365 Force two-norm initial, final = 9.89268 7.09309e-07 Force max component initial, final = 9.51046 3.45306e-07 Final line search alpha, max atom move = 1 3.45306e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0493 | 1.0493 | 1.0493 | 0.0 | 75.39 Neigh | 0.17048 | 0.17048 | 0.17048 | 0.0 | 12.25 Comm | 0.053329 | 0.053329 | 0.053329 | 0.0 | 3.83 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.06 Other | | 0.1175 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 185 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695417 -825.80624 -825.80624 2620.3786 -261.38482 185.50745 7937.0131 -825.80624 0 1695500 -825.86934 -825.86934 -81.683137 -156.6215 -128.2048 39.776884 -825.86934 0 1695600 -825.87098 -825.87098 10.634135 8.9212039 26.170555 -3.1893531 -825.87098 0 1695700 -825.871 -825.871 3.0477986 2.3460654 3.404408 3.3929225 -825.871 0 1695800 -825.871 -825.871 4.0532548 9.1153582 4.2503902 -1.2059842 -825.871 0 1695900 -825.871 -825.871 -0.23856843 -0.4989898 -0.78962859 0.57291311 -825.871 0 1696000 -825.871 -825.871 -0.074608705 -0.027752673 -0.023788354 -0.17228509 -825.871 0 1696100 -825.871 -825.871 0.01941185 0.08966477 -0.014841399 -0.016587821 -825.871 0 1696200 -825.871 -825.871 0.00080499289 0.00074848852 0.00090799266 0.00075849748 -825.871 0 1696300 -825.871 -825.871 1.2088783e-06 3.1470964e-05 -1.818062e-05 -9.6637097e-06 -825.871 0 1696400 -825.871 -825.871 -1.6403163e-07 -8.709418e-07 3.0006772e-07 7.8779205e-08 -825.871 0 1696500 -825.871 -825.871 7.2184098e-08 6.4172747e-07 -1.2163953e-07 -3.0353565e-07 -825.871 0 1696523 -825.871 -825.871 2.8046996e-08 7.4053778e-08 3.8456466e-08 -2.8369255e-08 -825.871 0 Loop time of 1.62248 on 1 procs for 1106 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 = -825.806242478 -825.871000612 -825.871000612 Force two-norm initial, final = 9.69746 1.92884e-10 Force max component initial, final = 9.32834 8.709e-11 Final line search alpha, max atom move = 1 8.709e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.238 | 1.238 | 1.238 | 0.0 | 76.30 Neigh | 0.18199 | 0.18199 | 0.18199 | 0.0 | 11.22 Comm | 0.061965 | 0.061965 | 0.061965 | 0.0 | 3.82 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.06 Other | | 0.1394 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 199 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696523 -825.32612 -825.32612 2409.9705 -360.13668 204.16569 7385.8825 -825.32612 0 1696600 -825.37993 -825.37993 -133.70987 -313.1534 -111.0131 23.036891 -825.37993 0 1696700 -825.38131 -825.38131 15.098544 22.093212 19.829904 3.3725156 -825.38131 0 1696800 -825.38132 -825.38132 -2.0018498 -14.253263 6.2284225 2.0192905 -825.38132 0 1696900 -825.38132 -825.38132 -0.14834445 0.1536552 -0.028088843 -0.57059971 -825.38132 0 1697000 -825.38132 -825.38132 -0.26259752 0.17377662 -0.40635836 -0.55521081 -825.38132 0 1697100 -825.38132 -825.38132 -0.15105855 -0.48129331 0.1794297 -0.15131204 -825.38132 0 1697200 -825.38132 -825.38132 0.034747416 -0.22799994 -0.14152439 0.47376658 -825.38132 0 1697300 -825.38132 -825.38132 -0.0014068533 0.21263629 -0.30582225 0.088965402 -825.38132 0 1697400 -825.38132 -825.38132 0.023237135 0.034032423 0.040686523 -0.0050075403 -825.38132 0 1697500 -825.38132 -825.38132 -0.022363695 -0.017216358 -0.045892486 -0.0039822408 -825.38132 0 1697600 -825.38132 -825.38132 0.0012079719 0.0012640901 0.001291237 0.0010685885 -825.38132 0 1697700 -825.38132 -825.38132 1.6091385e-07 1.7114589e-07 2.0343537e-07 1.081603e-07 -825.38132 0 1697748 -825.38132 -825.38132 8.0614406e-08 1.1932171e-08 1.0924774e-07 1.2066331e-07 -825.38132 0 Loop time of 1.70539 on 1 procs for 1225 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 = -825.326116625 -825.381321586 -825.381321586 Force two-norm initial, final = 9.02113 1.96454e-10 Force max component initial, final = 8.68515 1.41886e-10 Final line search alpha, max atom move = 1 1.41886e-10 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 80.00 Neigh | 0.12616 | 0.12616 | 0.12616 | 0.0 | 7.40 Comm | 0.06257 | 0.06257 | 0.06257 | 0.0 | 3.67 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.06 Other | | 0.1511 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 138 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 : 1697748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697748 -824.91274 -824.91274 2086.8428 -413.60662 207.47646 6466.6586 -824.91274 0 1697800 -824.9539 -824.9539 -229.44181 -624.32737 -90.090173 26.092103 -824.9539 0 1697900 -824.95553 -824.95553 1.0903618 4.9645362 -13.380774 11.687324 -824.95553 0 1698000 -824.95554 -824.95554 -0.83103544 -0.34766342 -1.5705351 -0.57490783 -824.95554 0 1698100 -824.95554 -824.95554 -0.68162045 1.5075878 -9.3009332 5.7484841 -824.95554 0 1698200 -824.95555 -824.95555 -0.53575719 -0.66233783 -0.21540901 -0.72952474 -824.95555 0 1698300 -824.95555 -824.95555 -0.081616703 -0.037265408 -0.34929955 0.14171485 -824.95555 0 1698400 -824.95555 -824.95555 0.082111161 0.049000673 -0.066020908 0.26335372 -824.95555 0 1698500 -824.95555 -824.95555 0.00076242114 0.0041666467 0.0012426572 -0.0031220404 -824.95555 0 1698600 -824.95555 -824.95555 -1.4996696e-05 -1.6068364e-05 -1.2339126e-05 -1.6582598e-05 -824.95555 0 1698687 -824.95555 -824.95555 -3.0371e-08 3.2236982e-10 -3.1583256e-09 -8.8277043e-08 -824.95555 0 Loop time of 1.3517 on 1 procs for 939 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 = -824.912737681 -824.955545087 -824.955545087 Force two-norm initial, final = 7.90662 1.23451e-10 Force max component initial, final = 7.60809 1.03857e-10 Final line search alpha, max atom move = 1 1.03857e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0471 | 1.0471 | 1.0471 | 0.0 | 77.46 Neigh | 0.13641 | 0.13641 | 0.13641 | 0.0 | 10.09 Comm | 0.05086 | 0.05086 | 0.05086 | 0.0 | 3.76 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.06 Other | | 0.1164 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698687 -824.56566 -824.56566 1741.7125 -428.37188 159.80645 5493.7029 -824.56566 0 1698700 -824.59077 -824.59077 218.64353 213.65333 178.83324 263.44403 -824.59077 0 1698800 -824.59621 -824.59621 -124.50692 42.004853 -254.00254 -161.52306 -824.59621 0 1698900 -824.59678 -824.59678 -5.4387018 -21.255033 16.703196 -11.764269 -824.59678 0 1699000 -824.59679 -824.59679 2.344134 4.6984504 6.3841363 -4.0501847 -824.59679 0 1699100 -824.59679 -824.59679 -3.465301 -1.3876793 -3.0209024 -5.9873213 -824.59679 0 1699200 -824.59679 -824.59679 -0.18789239 0.21186527 -0.96888283 0.1933404 -824.59679 0 1699300 -824.59679 -824.59679 0.26324994 -0.50489776 0.63599291 0.65865467 -824.59679 0 1699400 -824.59679 -824.59679 -0.049581695 0.094552282 -0.18433875 -0.058958616 -824.59679 0 1699500 -824.59679 -824.59679 0.12715937 0.060806872 0.24964867 0.071022556 -824.59679 0 1699600 -824.59679 -824.59679 0.012262724 0.044262491 0.007278398 -0.014752717 -824.59679 0 1699700 -824.59679 -824.59679 0.0028004042 0.00010159311 0.0049171205 0.003382499 -824.59679 0 1699800 -824.59679 -824.59679 0.0080768196 0.0072924803 0.0060937675 0.010844211 -824.59679 0 1699900 -824.59679 -824.59679 1.8393673e-08 -1.3369057e-07 1.458581e-07 4.3013487e-08 -824.59679 0 1699998 -824.59679 -824.59679 4.9445885e-08 1.0693804e-07 7.5866808e-09 3.3812934e-08 -824.59679 0 Loop time of 1.86347 on 1 procs for 1311 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 = -824.565658574 -824.596786699 -824.596786699 Force two-norm initial, final = 6.72081 1.54198e-10 Force max component initial, final = 6.46631 1.25926e-10 Final line search alpha, max atom move = 1 1.25926e-10 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4675 | 1.4675 | 1.4675 | 0.0 | 78.75 Neigh | 0.16275 | 0.16275 | 0.16275 | 0.0 | 8.73 Comm | 0.069247 | 0.069247 | 0.069247 | 0.0 | 3.72 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.06 Other | | 0.1626 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 178 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699998 -824.2839 -824.2839 1405.4139 -400.98914 142.70186 4474.5291 -824.2839 0 1700000 -824.28532 -824.28532 116.83103 541.44278 471.43206 -662.38175 -824.28532 0 1700100 -824.30484 -824.30484 -94.72167 -170.87343 -90.896692 -22.39489 -824.30484 0 1700200 -824.30488 -824.30488 1.5871447 19.37722 -11.883384 -2.732402 -824.30488 0 1700300 -824.30488 -824.30488 0.29232391 2.1973337 -3.2737573 1.9533953 -824.30488 0 1700400 -824.30488 -824.30488 -6.4447119 -7.4821882 -3.8055799 -8.0463675 -824.30488 0 1700500 -824.30488 -824.30488 0.0016149354 -0.0015740147 -0.016211512 0.022630333 -824.30488 0 1700600 -824.30488 -824.30488 0.018921408 0.038831375 0.019042993 -0.0011101417 -824.30488 0 1700700 -824.30488 -824.30488 0.00083431439 0.00096629793 0.00069762178 0.00083902347 -824.30488 0 1700800 -824.30488 -824.30488 -3.1505952e-06 -3.0989481e-06 -3.1524265e-06 -3.2004111e-06 -824.30488 0 1700900 -824.30488 -824.30488 6.8076846e-09 1.4516769e-07 -8.0321515e-09 -1.1671248e-07 -824.30488 0 1700945 -824.30488 -824.30488 1.2408239e-08 1.4141854e-08 -8.610172e-09 3.1693036e-08 -824.30488 0 Loop time of 1.35219 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.283902828 -824.304878752 -824.304878752 Force two-norm initial, final = 5.47933 4.46565e-11 Force max component initial, final = 5.26876 3.73184e-11 Final line search alpha, max atom move = 1 3.73184e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 78.01 Neigh | 0.12898 | 0.12898 | 0.12898 | 0.0 | 9.54 Comm | 0.050458 | 0.050458 | 0.050458 | 0.0 | 3.73 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.06 Other | | 0.1169 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 140 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 : 1700945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700945 -824.0652 -824.0652 1111.3051 -297.69284 128.95619 3502.652 -824.0652 0 1701000 -824.07751 -824.07751 -279.58788 -271.76191 -233.56607 -333.43566 -824.07751 0 1701100 -824.07812 -824.07812 3.2914494 4.9034971 0.31653079 4.6543205 -824.07812 0 1701200 -824.07812 -824.07812 -0.73405578 -0.95027198 -0.54244577 -0.70944959 -824.07812 0 1701300 -824.07812 -824.07812 0.092848144 0.19420423 0.29348905 -0.20914885 -824.07812 0 1701400 -824.07813 -824.07813 -0.097008085 0.59290325 0.82011924 -1.7040467 -824.07813 0 1701451 -824.07813 -824.07813 0.061218266 -0.030708704 0.057550454 0.15681305 -824.07813 0 Loop time of 0.776906 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 = -824.06520391 -824.078125284 -824.078125284 Force two-norm initial, final = 4.28598 0.000200659 Force max component initial, final = 4.12571 0.000184708 Final line search alpha, max atom move = 1 0.000184708 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56579 | 0.56579 | 0.56579 | 0.0 | 72.83 Neigh | 0.11695 | 0.11695 | 0.11695 | 0.0 | 15.05 Comm | 0.030361 | 0.030361 | 0.030361 | 0.0 | 3.91 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.05 Other | | 0.06329 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 128 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 : 1701451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701451 -823.90777 -823.90777 777.04317 -261.41609 79.559226 2512.9864 -823.90777 0 1701500 -823.91418 -823.91418 20.878029 313.2728 278.95982 -529.59853 -823.91418 0 1701600 -823.91453 -823.91453 -4.8405025 1.9027037 -1.9283517 -14.495859 -823.91453 0 1701700 -823.91453 -823.91453 -4.4884727 -10.74806 -2.820765 0.10340649 -823.91453 0 1701800 -823.91454 -823.91454 -0.8776654 -2.147839 0.47862952 -0.96378675 -823.91454 0 1701900 -823.91454 -823.91454 -0.1971385 -0.61190686 -0.059634937 0.080126288 -823.91454 0 1702000 -823.91454 -823.91454 0.0042459151 -0.016861712 0.031411617 -0.0018121596 -823.91454 0 1702100 -823.91454 -823.91454 3.2639264e-05 2.8085014e-05 3.066127e-05 3.9171509e-05 -823.91454 0 1702113 -823.91454 -823.91454 -7.0877809e-06 -7.4102893e-06 -7.5699111e-06 -6.2831424e-06 -823.91454 0 Loop time of 0.979945 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.907769305 -823.914535445 -823.914535445 Force two-norm initial, final = 3.0796 1.9293e-08 Force max component initial, final = 2.96078 8.92034e-09 Final line search alpha, max atom move = 1 8.92034e-09 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73697 | 0.73697 | 0.73697 | 0.0 | 75.21 Neigh | 0.12277 | 0.12277 | 0.12277 | 0.0 | 12.53 Comm | 0.037616 | 0.037616 | 0.037616 | 0.0 | 3.84 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.06 Other | | 0.08187 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702113 -823.8093 -823.8093 478.31971 -177.89084 45.109469 1567.7405 -823.8093 0 1702200 -823.81196 -823.81196 -32.723971 -39.558338 -62.039716 3.4261414 -823.81196 0 1702300 -823.81197 -823.81197 3.4014169 -13.038049 15.626738 7.6155616 -823.81197 0 1702400 -823.81197 -823.81197 0.34422102 2.1829929 -2.139262 0.98893212 -823.81197 0 1702500 -823.81197 -823.81197 0.014183863 0.024888384 0.0080893187 0.009573887 -823.81197 0 1702600 -823.81197 -823.81197 0.00020804126 0.020738762 -0.0055931912 -0.014521447 -823.81197 0 1702609 -823.81197 -823.81197 0.00085774896 -0.01197361 -0.0028205082 0.017367365 -823.81197 0 Loop time of 0.740549 on 1 procs for 496 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.809304672 -823.811971501 -823.811971501 Force two-norm initial, final = 1.92239 2.53871e-05 Force max component initial, final = 1.84745 2.0466e-05 Final line search alpha, max atom move = 1 2.0466e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55364 | 0.55364 | 0.55364 | 0.0 | 74.76 Neigh | 0.095343 | 0.095343 | 0.095343 | 0.0 | 12.87 Comm | 0.028535 | 0.028535 | 0.028535 | 0.0 | 3.85 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.06 Other | | 0.0625 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 104 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 : 1702609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702609 -823.76902 -823.76902 229.82281 -28.927997 54.350797 664.04563 -823.76902 0 1702700 -823.76949 -823.76949 20.706207 17.819684 2.0423337 42.256604 -823.76949 0 1702800 -823.7695 -823.7695 2.9259133 4.6749381 13.060978 -8.9581765 -823.7695 0 1702900 -823.7695 -823.7695 -0.26903206 -0.21366196 -0.25015756 -0.34327666 -823.7695 0 1702987 -823.7695 -823.7695 0.0041970752 0.050295199 0.064132091 -0.10183607 -823.7695 0 Loop time of 0.569583 on 1 procs for 378 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 = -823.769019494 -823.769496024 -823.769496024 Force two-norm initial, final = 0.811421 0.000209342 Force max component initial, final = 0.782616 0.00012002 Final line search alpha, max atom move = 1 0.00012002 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41694 | 0.41694 | 0.41694 | 0.0 | 73.20 Neigh | 0.082225 | 0.082225 | 0.082225 | 0.0 | 14.44 Comm | 0.02243 | 0.02243 | 0.02243 | 0.0 | 3.94 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.06 Other | | 0.0476 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1702987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702987 -823.7865 -823.7865 -72.449985 34.594012 -8.5306258 -243.41334 -823.7865 0 1703000 -823.78655 -823.78655 -4.631789 11.072826 -31.204163 6.2359704 -823.78655 0 1703100 -823.78656 -823.78656 -3.6011324 -6.7183327 -0.11482452 -3.97024 -823.78656 0 1703200 -823.78656 -823.78656 -1.089608 -1.5870535 -1.5482499 -0.13352076 -823.78656 0 1703300 -823.78656 -823.78656 0.19067529 0.16314065 0.035218014 0.3736672 -823.78656 0 1703400 -823.78656 -823.78656 0.083320007 -0.024443318 0.085797749 0.18860559 -823.78656 0 1703500 -823.78656 -823.78656 0.0044135039 -0.00025670985 0.0078230729 0.0056741486 -823.78656 0 1703600 -823.78656 -823.78656 0.0015307422 0.0016481131 -0.00068978412 0.0036338975 -823.78656 0 1703700 -823.78656 -823.78656 7.066329e-06 -0.00018469932 -0.00055929714 0.00076519544 -823.78656 0 1703800 -823.78656 -823.78656 2.4317114e-08 3.8407369e-08 1.3547626e-07 -1.0093229e-07 -823.78656 0 1703900 -823.78656 -823.78656 -2.4876951e-09 -9.8985591e-09 -9.6576201e-09 1.2093094e-08 -823.78656 0 1703915 -823.78656 -823.78656 1.5918499e-08 8.7306044e-09 1.580967e-08 2.3215223e-08 -823.78656 0 Loop time of 1.24129 on 1 procs for 928 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 = -823.786495654 -823.786563842 -823.786563842 Force two-norm initial, final = 0.299853 3.5616e-11 Force max component initial, final = 0.286893 2.7362e-11 Final line search alpha, max atom move = 1 2.7362e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 83.68 Neigh | 0.041891 | 0.041891 | 0.041891 | 0.0 | 3.37 Comm | 0.044162 | 0.044162 | 0.044162 | 0.0 | 3.56 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.06 Other | | 0.1155 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1703915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703915 -823.86158 -823.86158 -333.19388 130.88727 -17.412382 -1113.0565 -823.86158 0 1704000 -823.863 -823.863 -66.588606 -47.643246 -52.554283 -99.568288 -823.863 0 1704100 -823.86301 -823.86301 1.494458 1.0598162 1.3516636 2.0718942 -823.86301 0 1704200 -823.86301 -823.86301 -0.015994128 0.64061312 -0.77423999 0.085644484 -823.86301 0 1704300 -823.86301 -823.86301 0.10431438 0.16482499 0.15047584 -0.0023576871 -823.86301 0 1704347 -823.86301 -823.86301 -0.014475419 0.011455644 -0.075848737 0.020966837 -823.86301 0 Loop time of 0.632846 on 1 procs for 432 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.861581992 -823.863009929 -823.863009929 Force two-norm initial, final = 1.36534 0.000199982 Force max component initial, final = 1.31185 8.93881e-05 Final line search alpha, max atom move = 1 8.93881e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47546 | 0.47546 | 0.47546 | 0.0 | 75.13 Neigh | 0.07895 | 0.07895 | 0.07895 | 0.0 | 12.48 Comm | 0.024466 | 0.024466 | 0.024466 | 0.0 | 3.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.06 Other | | 0.05349 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59408 ave 59408 max 59408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59408 Ave neighs/atom = 512.138 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 : 1704347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704347 -823.99544 -823.99544 -600.95551 214.75092 -52.668022 -1964.9494 -823.99544 0 1704400 -823.99976 -823.99976 -22.019424 63.257153 -156.24824 26.932818 -823.99976 0 1704500 -823.99995 -823.99995 -6.4895253 -2.2085176 -4.6524864 -12.607572 -823.99995 0 1704600 -823.99996 -823.99996 -1.9976406 -2.2120492 -3.4929532 -0.28791929 -823.99996 0 1704700 -823.99996 -823.99996 -0.20517376 -0.58139505 0.65620563 -0.69033185 -823.99996 0 1704800 -823.99996 -823.99996 0.2606115 0.40620987 0.50876785 -0.13314323 -823.99996 0 1704900 -823.99996 -823.99996 -0.014650468 0.018401377 -0.0051854588 -0.057167321 -823.99996 0 1705000 -823.99996 -823.99996 -0.27764173 -0.16228306 -0.52594882 -0.14469332 -823.99996 0 1705100 -823.99996 -823.99996 0.15209176 -0.050308208 -0.023394075 0.52997757 -823.99996 0 1705200 -823.99996 -823.99996 -0.00011620415 -0.00058058892 0.00024998288 -1.8006397e-05 -823.99996 0 1705300 -823.99996 -823.99996 -6.4601475e-06 3.5839633e-05 -4.1338679e-05 -1.3881397e-05 -823.99996 0 1705330 -823.99996 -823.99996 -4.0072662e-07 -1.0389579e-06 -4.1615537e-06 3.9983317e-06 -823.99996 0 Loop time of 1.45308 on 1 procs for 983 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 = -823.995439643 -823.99996052 -823.99996052 Force two-norm initial, final = 2.40861 8.12815e-09 Force max component initial, final = 2.31568 4.90367e-09 Final line search alpha, max atom move = 1 4.90367e-09 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1261 | 1.1261 | 1.1261 | 0.0 | 77.50 Neigh | 0.15068 | 0.15068 | 0.15068 | 0.0 | 10.37 Comm | 0.053582 | 0.053582 | 0.053582 | 0.0 | 3.69 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.06 Other | | 0.1217 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59440 ave 59440 max 59440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59440 Ave neighs/atom = 512.414 Neighbor list builds = 166 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705330 -824.18938 -824.18938 -887.70187 236.99032 -92.672343 -2807.4236 -824.18938 0 1705400 -824.19857 -824.19857 -0.17474556 13.009919 -26.25839 12.724235 -824.19857 0 1705500 -824.19876 -824.19876 10.831375 13.629235 13.948857 4.9160345 -824.19876 0 1705600 -824.19877 -824.19877 0.53394628 2.7069138 -1.5815343 0.47645927 -824.19877 0 1705700 -824.19877 -824.19877 1.0441174 0.81710191 -0.0021075611 2.3173579 -824.19877 0 1705800 -824.19877 -824.19877 -0.3933144 -1.2011158 -0.18794845 0.2091211 -824.19877 0 1705900 -824.19877 -824.19877 -0.094461814 0.034169531 -0.29027218 -0.0272828 -824.19877 0 1706000 -824.19877 -824.19877 -0.0045934778 -0.015461681 0.0022309133 -0.00054966603 -824.19877 0 1706100 -824.19877 -824.19877 0.003834383 0.0078339687 -0.022022378 0.025691558 -824.19877 0 1706171 -824.19877 -824.19877 -0.0014703146 -0.0035953833 0.00088566115 -0.0017012215 -824.19877 0 Loop time of 1.23591 on 1 procs for 841 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 = -824.189384583 -824.198772169 -824.198772169 Force two-norm initial, final = 3.43398 4.82056e-06 Force max component initial, final = 3.30801 4.23541e-06 Final line search alpha, max atom move = 1 4.23541e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92513 | 0.92513 | 0.92513 | 0.0 | 74.85 Neigh | 0.15785 | 0.15785 | 0.15785 | 0.0 | 12.77 Comm | 0.048006 | 0.048006 | 0.048006 | 0.0 | 3.88 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.06 Other | | 0.104 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59424 ave 59424 max 59424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59424 Ave neighs/atom = 512.276 Neighbor list builds = 174 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 : 1706171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706171 -824.44573 -824.44573 -1149.411 300.10003 -129.10157 -3619.2316 -824.44573 0 1706200 -824.45997 -824.45997 -49.143562 -81.258921 -76.342348 10.170584 -824.45997 0 1706300 -824.46161 -824.46161 -39.325651 -65.11508 -30.746038 -22.115836 -824.46161 0 1706400 -824.46166 -824.46166 -1.1046207 -4.0878662 0.51951332 0.25449068 -824.46166 0 1706500 -824.46166 -824.46166 -2.2231016 4.1554413 -6.1542425 -4.6705035 -824.46166 0 1706600 -824.46166 -824.46166 -0.18500687 -0.2424819 -0.2067369 -0.1058018 -824.46166 0 1706700 -824.46166 -824.46166 0.0011724672 -0.0050470921 0.0027629294 0.0058015643 -824.46166 0 1706800 -824.46166 -824.46166 5.1020395e-05 0.00082094773 -0.00040625837 -0.00026162817 -824.46166 0 1706845 -824.46166 -824.46166 -0.0018649279 -0.0022183017 -0.0016754467 -0.0017010354 -824.46166 0 Loop time of 1.02781 on 1 procs for 674 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 = -824.445726922 -824.461664728 -824.461664728 Force two-norm initial, final = 4.42746 3.87457e-06 Force max component initial, final = 4.26359 2.61238e-06 Final line search alpha, max atom move = 1 2.61238e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74429 | 0.74429 | 0.74429 | 0.0 | 72.42 Neigh | 0.15787 | 0.15787 | 0.15787 | 0.0 | 15.36 Comm | 0.040675 | 0.040675 | 0.040675 | 0.0 | 3.96 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.06 Other | | 0.08424 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 174 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706845 -824.7664 -824.7664 -1401.1103 336.34764 -138.76599 -4400.9126 -824.7664 0 1706900 -824.78947 -824.78947 132.72776 647.91685 -117.40284 -132.33072 -824.78947 0 1707000 -824.79045 -824.79045 -0.59286861 13.803919 -24.20577 8.6232451 -824.79045 0 1707100 -824.7905 -824.7905 -2.0603666 -1.563095 -1.2388914 -3.3791133 -824.7905 0 1707200 -824.7905 -824.7905 0.30051507 0.31193707 0.47921581 0.11039233 -824.7905 0 1707300 -824.7905 -824.7905 -0.25297198 -2.8693035 0.98313156 1.127256 -824.7905 0 1707400 -824.7905 -824.7905 0.053947957 0.055311699 0.064603563 0.04192861 -824.7905 0 1707500 -824.7905 -824.7905 -0.024160958 -0.010431829 -0.040572513 -0.02147853 -824.7905 0 1707522 -824.7905 -824.7905 0.00045013298 -0.00023803172 0.003199654 -0.0016112233 -824.7905 0 Loop time of 1.04561 on 1 procs for 677 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 = -824.766403744 -824.790499714 -824.790499714 Force two-norm initial, final = 5.38146 6.28421e-06 Force max component initial, final = 5.18288 3.76695e-06 Final line search alpha, max atom move = 1 3.76695e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74592 | 0.74592 | 0.74592 | 0.0 | 71.34 Neigh | 0.17321 | 0.17321 | 0.17321 | 0.0 | 16.57 Comm | 0.041693 | 0.041693 | 0.041693 | 0.0 | 3.99 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.08406 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59456 ave 59456 max 59456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59456 Ave neighs/atom = 512.552 Neighbor list builds = 191 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707522 -825.15293 -825.15293 -1644.542 345.42745 -158.79492 -5120.2585 -825.15293 0 1707600 -825.18585 -825.18585 -47.767477 -6.5851068 -63.148472 -73.568854 -825.18585 0 1707700 -825.18652 -825.18652 14.611839 -4.9889432 37.849689 10.974772 -825.18652 0 1707800 -825.18654 -825.18654 -0.68476533 -9.9849652 6.103823 1.8268461 -825.18654 0 1707900 -825.18654 -825.18654 -0.11278114 0.43498642 0.10466976 -0.87799959 -825.18654 0 1708000 -825.18654 -825.18654 0.33311847 0.44380914 -0.05599267 0.61153895 -825.18654 0 1708100 -825.18654 -825.18654 0.0096162779 -0.03781079 0.20778502 -0.1411254 -825.18654 0 1708200 -825.18654 -825.18654 0.38731836 -0.025201454 0.43890273 0.7482538 -825.18654 0 1708300 -825.18654 -825.18654 0.0098570594 0.24039977 -0.30373132 0.092902731 -825.18654 0 1708340 -825.18654 -825.18654 0.11383348 0.089690869 0.12543305 0.12637651 -825.18654 0 Loop time of 1.21064 on 1 procs for 818 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 = -825.15293315 -825.18653825 -825.18653825 Force two-norm initial, final = 6.26012 0.000281138 Force max component initial, final = 6.02783 0.000148778 Final line search alpha, max atom move = 1 0.000148778 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90265 | 0.90265 | 0.90265 | 0.0 | 74.56 Neigh | 0.15679 | 0.15679 | 0.15679 | 0.0 | 12.95 Comm | 0.047388 | 0.047388 | 0.047388 | 0.0 | 3.91 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.05 Other | | 0.103 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 Neighbor list builds = 172 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708340 -825.60473 -825.60473 -1869.9704 330.84315 -169.24354 -5771.5107 -825.60473 0 1708400 -825.64638 -825.64638 -129.12199 -205.18565 -396.90695 214.72662 -825.64638 0 1708500 -825.64841 -825.64841 2.4162053 16.000375 -41.488776 32.737017 -825.64841 0 1708600 -825.64843 -825.64843 1.8401207 3.3811133 3.1800933 -1.0408446 -825.64843 0 1708700 -825.64843 -825.64843 -1.5287933 -1.3271373 -0.92986604 -2.3293765 -825.64843 0 1708800 -825.64844 -825.64844 0.044974415 -0.057857826 -0.056226235 0.24900731 -825.64844 0 1708900 -825.64844 -825.64844 -0.01811359 -0.046217346 0.021525927 -0.029649351 -825.64844 0 1708964 -825.64844 -825.64844 -0.003412553 0.006392311 -0.014458306 -0.0021716644 -825.64844 0 Loop time of 0.987576 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.604732559 -825.648435726 -825.648435726 Force two-norm initial, final = 7.05432 1.89554e-05 Force max component initial, final = 6.79159 1.70064e-05 Final line search alpha, max atom move = 1 1.70064e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68788 | 0.68788 | 0.68788 | 0.0 | 69.65 Neigh | 0.18073 | 0.18073 | 0.18073 | 0.0 | 18.30 Comm | 0.040162 | 0.040162 | 0.040162 | 0.0 | 4.07 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.05 Other | | 0.07816 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 198 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708964 -826.11525 -826.11525 -2074.1532 251.80897 -160.36531 -6313.9033 -826.11525 0 1709000 -826.1643 -826.1643 -2.5415528 178.92035 -197.73911 11.194098 -826.1643 0 1709100 -826.1682 -826.1682 -33.138097 84.185656 -75.704562 -107.89538 -826.1682 0 1709200 -826.16823 -826.16823 -3.4830688 -2.2152583 -8.6288424 0.39489416 -826.16823 0 1709300 -826.16824 -826.16824 1.2396874 3.5475597 -3.4572524 3.6287548 -826.16824 0 1709400 -826.16824 -826.16824 1.4781476 2.1887374 1.4435085 0.80219683 -826.16824 0 1709500 -826.16824 -826.16824 -0.31420651 -0.71907264 -0.22097673 -0.0025701517 -826.16824 0 1709600 -826.16824 -826.16824 0.31584617 -0.26349665 0.12512418 1.085911 -826.16824 0 1709700 -826.16824 -826.16824 0.1741122 0.14260856 0.29234262 0.087385406 -826.16824 0 1709800 -826.16824 -826.16824 0.018765271 0.18103606 -0.068954245 -0.055786003 -826.16824 0 1709900 -826.16824 -826.16824 -0.044785388 -0.00039704816 -0.15051738 0.016558265 -826.16824 0 1710000 -826.16824 -826.16824 -0.0011633422 -0.0022942629 -0.00031533613 -0.0008804276 -826.16824 0 1710100 -826.16824 -826.16824 -6.6150977e-05 -0.00023567013 0.00016324088 -0.00012602368 -826.16824 0 1710200 -826.16824 -826.16824 -3.9371099e-07 -4.9044317e-07 -3.5457756e-07 -3.3611225e-07 -826.16824 0 1710300 -826.16824 -826.16824 2.3819952e-08 -1.1607408e-08 5.8604841e-08 2.4462424e-08 -826.16824 0 1710400 -826.16824 -826.16824 -6.5817215e-09 1.1057761e-08 -2.9361382e-08 -1.4415439e-09 -826.16824 0 1710489 -826.16824 -826.16824 1.5429822e-08 3.104967e-08 2.0655e-08 -5.4152046e-09 -826.16824 0 Loop time of 2.13082 on 1 procs for 1525 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 = -826.115249128 -826.168243291 -826.168243291 Force two-norm initial, final = 7.71125 5.01264e-11 Force max component initial, final = 7.42626 3.64975e-11 Final line search alpha, max atom move = 1 3.64975e-11 Iterations, force evaluations = 1525 3050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6796 | 1.6796 | 1.6796 | 0.0 | 78.82 Neigh | 0.17829 | 0.17829 | 0.17829 | 0.0 | 8.37 Comm | 0.080317 | 0.080317 | 0.080317 | 0.0 | 3.77 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.001358 | 0.001358 | 0.001358 | 0.0 | 0.06 Other | | 0.191 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 Neighbor list builds = 197 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710489 -826.66751 -826.66751 -2191.6309 134.43208 -126.13166 -6583.1932 -826.66751 0 1710500 -826.7142 -826.7142 301.84404 830.40211 -500.09555 575.22558 -826.7142 0 1710600 -826.72591 -826.72591 12.483586 25.45498 29.70282 -17.707041 -826.72591 0 1710700 -826.72634 -826.72634 19.708318 20.143549 8.5831963 30.39821 -826.72634 0 1710800 -826.72635 -826.72635 1.0259451 -0.2279411 1.5342853 1.7714912 -826.72635 0 1710900 -826.72635 -826.72635 1.3570208 0.78974645 5.2242749 -1.942959 -826.72635 0 1711000 -826.72635 -826.72635 0.18733662 0.426609 -0.31908063 0.4544815 -826.72635 0 1711100 -826.72635 -826.72635 0.099736603 0.20019394 0.11948355 -0.020467678 -826.72635 0 1711200 -826.72635 -826.72635 0.039552899 0.06663913 -0.050728933 0.1027485 -826.72635 0 1711300 -826.72635 -826.72635 0.0045551596 0.0072778352 0.0037756064 0.0026120371 -826.72635 0 1711400 -826.72635 -826.72635 0.00042661276 -0.0010954907 -0.0012787342 0.0036540632 -826.72635 0 1711500 -826.72635 -826.72635 2.5250586e-05 2.0963635e-05 4.4505479e-05 1.0282644e-05 -826.72635 0 1711600 -826.72635 -826.72635 1.1649083e-05 1.5584631e-05 1.4000223e-05 5.362394e-06 -826.72635 0 1711700 -826.72635 -826.72635 -2.0929052e-08 -3.129834e-08 1.8652924e-08 -5.0141738e-08 -826.72635 0 1711728 -826.72635 -826.72635 -2.838407e-08 -3.8514514e-08 -4.6166396e-08 -4.7129896e-10 -826.72635 0 Loop time of 1.7417 on 1 procs for 1239 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 = -826.667513249 -826.726352309 -826.726352309 Force two-norm initial, final = 8.03865 7.37164e-11 Force max component initial, final = 7.739 5.42464e-11 Final line search alpha, max atom move = 1 5.42464e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3666 | 1.3666 | 1.3666 | 0.0 | 78.47 Neigh | 0.15464 | 0.15464 | 0.15464 | 0.0 | 8.88 Comm | 0.065772 | 0.065772 | 0.065772 | 0.0 | 3.78 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.06 Other | | 0.1533 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 171 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711728 -827.22958 -827.22958 -2182.9927 -33.455611 -39.204494 -6476.318 -827.22958 0 1711800 -827.28621 -827.28621 -245.28487 -384.34031 -124.62966 -226.88465 -827.28621 0 1711900 -827.28723 -827.28723 -4.7590205 13.347987 -89.356761 61.731712 -827.28723 0 1712000 -827.28725 -827.28725 -1.1025905 0.095581225 0.94528346 -4.3486361 -827.28725 0 1712100 -827.28725 -827.28725 -21.888738 -22.232096 -10.238123 -33.195994 -827.28725 0 1712200 -827.28725 -827.28725 -0.42929784 0.31840189 0.43727998 -2.0435754 -827.28725 0 1712300 -827.28725 -827.28725 0.0027364005 0.0014350194 -0.0015444826 0.0083186647 -827.28725 0 1712381 -827.28725 -827.28725 -0.0016566712 0.00074027624 -0.0029366777 -0.0027736122 -827.28725 0 Loop time of 1.01176 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.229584342 -827.287252251 -827.287252251 Force two-norm initial, final = 7.90855 5.17209e-06 Force max component initial, final = 7.60935 3.44887e-06 Final line search alpha, max atom move = 1 3.44887e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71935 | 0.71935 | 0.71935 | 0.0 | 71.10 Neigh | 0.16961 | 0.16961 | 0.16961 | 0.0 | 16.76 Comm | 0.04057 | 0.04057 | 0.04057 | 0.0 | 4.01 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.06 Other | | 0.08155 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 186 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712381 -827.748 -827.748 -1989.1102 -280.26933 97.46519 -5784.5264 -827.748 0 1712400 -827.7872 -827.7872 545.89359 -124.24054 379.5957 1382.3256 -827.7872 0 1712500 -827.79366 -827.79366 251.94356 -186.12659 611.69997 330.25732 -827.79366 0 1712600 -827.79421 -827.79421 -3.0908803 -0.57030213 -2.1709215 -6.5314174 -827.79421 0 1712700 -827.79421 -827.79421 -0.12906486 -0.43505751 -0.49502501 0.54288793 -827.79421 0 1712800 -827.79421 -827.79421 0.51942196 0.53760003 0.98306695 0.037598889 -827.79421 0 1712900 -827.79421 -827.79421 0.00029194439 -0.0062026713 0.00176504 0.0053134645 -827.79421 0 1713000 -827.79421 -827.79421 5.6468538e-05 8.7049127e-05 3.6408016e-05 4.5948471e-05 -827.79421 0 1713059 -827.79421 -827.79421 2.237719e-05 2.5007224e-05 2.6316561e-05 1.5807786e-05 -827.79421 0 Loop time of 1.01991 on 1 procs for 678 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 = -827.74799839 -827.794214303 -827.794214303 Force two-norm initial, final = 7.0755 4.65211e-08 Force max component initial, final = 6.79307 3.08918e-08 Final line search alpha, max atom move = 1 3.08918e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7477 | 0.7477 | 0.7477 | 0.0 | 73.31 Neigh | 0.14697 | 0.14697 | 0.14697 | 0.0 | 14.41 Comm | 0.040096 | 0.040096 | 0.040096 | 0.0 | 3.93 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.08441 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 162 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 : 1713059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713059 -828.1476 -828.1476 -1484.3247 -513.1826 338.29922 -4278.0908 -828.1476 0 1713100 -828.17109 -828.17109 -119.09781 -91.224462 -185.19339 -80.875581 -828.17109 0 1713200 -828.17291 -828.17291 -17.452301 -54.422592 16.13013 -14.06444 -828.17291 0 1713300 -828.17297 -828.17297 8.9989217 1.2982233 6.6973468 19.001195 -828.17297 0 1713400 -828.17298 -828.17298 -0.066122885 -0.26762139 -4.3557376 4.4249903 -828.17298 0 1713500 -828.17298 -828.17298 -0.30438169 -1.1234579 0.26275983 -0.052447008 -828.17298 0 1713600 -828.17298 -828.17298 -0.42147496 -0.2407393 -0.64596985 -0.37771573 -828.17298 0 1713700 -828.17298 -828.17298 -0.0071607529 0.044308194 -0.025175269 -0.040615184 -828.17298 0 1713800 -828.17298 -828.17298 -0.00085798034 -0.013962252 0.013295021 -0.0019067095 -828.17298 0 1713900 -828.17298 -828.17298 -6.1988235e-07 -3.5357262e-06 5.2818647e-07 1.1478926e-06 -828.17298 0 1713902 -828.17298 -828.17298 -7.0551265e-05 -5.1023695e-05 -0.00013646021 -2.4169893e-05 -828.17298 0 Loop time of 1.31754 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.147597344 -828.172976345 -828.172976345 Force two-norm initial, final = 5.28285 1.74435e-07 Force max component initial, final = 5.02177 1.60127e-07 Final line search alpha, max atom move = 1 1.60127e-07 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9344 | 0.9344 | 0.9344 | 0.0 | 70.92 Neigh | 0.2244 | 0.2244 | 0.2244 | 0.0 | 17.03 Comm | 0.052751 | 0.052751 | 0.052751 | 0.0 | 4.00 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.05 Other | | 0.1051 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 248 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713902 -828.35124 -828.35124 -748.43672 -755.34087 597.84754 -2087.8168 -828.35124 0 1714000 -828.35713 -828.35713 15.388478 23.338633 9.5616029 13.265199 -828.35713 0 1714100 -828.35718 -828.35718 -1.117313 -0.87861396 0.26212326 -2.7354482 -828.35718 0 1714200 -828.35718 -828.35718 -0.66355333 0.15917939 -1.5714421 -0.57839731 -828.35718 0 1714300 -828.35718 -828.35718 0.34164802 0.05250479 1.7043681 -0.73192885 -828.35718 0 1714400 -828.35718 -828.35718 0.95136375 0.97951286 1.7302447 0.14433368 -828.35718 0 1714500 -828.35718 -828.35718 -0.160583 -0.1389382 -0.31180527 -0.031005542 -828.35718 0 1714600 -828.35718 -828.35718 0.011273728 0.052310889 0.046451123 -0.064940827 -828.35718 0 1714700 -828.35718 -828.35718 -0.0010304147 -0.0014763018 -0.0016263958 1.145334e-05 -828.35718 0 1714800 -828.35718 -828.35718 -0.00067774468 -0.00082802136 -0.00098777425 -0.00021743843 -828.35718 0 1714900 -828.35718 -828.35718 -5.367506e-07 1.728041e-06 -1.4326286e-06 -1.9056642e-06 -828.35718 0 1715000 -828.35718 -828.35718 -5.729598e-10 -1.6900711e-09 2.4484881e-08 -2.451369e-08 -828.35718 0 1715058 -828.35718 -828.35718 -9.7147966e-09 -1.6177615e-08 -1.1235699e-08 -1.7310757e-09 -828.35718 0 Loop time of 1.60772 on 1 procs for 1156 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 = -828.351239253 -828.357183715 -828.357183715 Force two-norm initial, final = 2.79522 3.97097e-11 Force max component initial, final = 2.44999 1.8982e-11 Final line search alpha, max atom move = 1 1.8982e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2749 | 1.2749 | 1.2749 | 0.0 | 79.30 Neigh | 0.12866 | 0.12866 | 0.12866 | 0.0 | 8.00 Comm | 0.060138 | 0.060138 | 0.060138 | 0.0 | 3.74 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.1429 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715058 -828.32343 -828.32343 92.673867 -999.05689 860.02122 417.05727 -828.32343 0 1715100 -828.32381 -828.32381 -108.53788 -182.78172 -62.621627 -80.210284 -828.32381 0 1715200 -828.32382 -828.32382 -0.90931391 1.3140953 -2.1947983 -1.8472387 -828.32382 0 1715300 -828.32382 -828.32382 1.977181 2.2675231 0.17075385 3.4932661 -828.32382 0 1715400 -828.32382 -828.32382 -0.36677166 -1.2119395 0.026568445 0.085056107 -828.32382 0 1715500 -828.32382 -828.32382 0.011065829 0.02027124 0.0090772872 0.0038489606 -828.32382 0 1715600 -828.32382 -828.32382 0.020820301 0.058096409 0.0032320057 0.0011324897 -828.32382 0 1715700 -828.32382 -828.32382 0.0010724559 0.0036952968 -0.0048850153 0.0044070862 -828.32382 0 1715800 -828.32382 -828.32382 -1.7950081e-05 -1.6845968e-05 -1.656616e-05 -2.0438115e-05 -828.32382 0 1715900 -828.32382 -828.32382 4.9204461e-08 9.7637256e-08 9.9908179e-09 3.998531e-08 -828.32382 0 1715937 -828.32382 -828.32382 -1.6161971e-08 -1.6342695e-09 -1.7213714e-08 -2.963793e-08 -828.32382 0 Loop time of 1.17524 on 1 procs for 879 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 = -828.323434125 -828.323822454 -828.323822454 Force two-norm initial, final = 1.62943 5.39924e-11 Force max component initial, final = 1.17219 3.47733e-11 Final line search alpha, max atom move = 1 3.47733e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97188 | 0.97188 | 0.97188 | 0.0 | 82.70 Neigh | 0.051627 | 0.051627 | 0.051627 | 0.0 | 4.39 Comm | 0.04264 | 0.04264 | 0.04264 | 0.0 | 3.63 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.1082 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1715937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715937 -828.09737 -828.09737 905.55753 -1072.5392 1066.0883 2723.1235 -828.09737 0 1716000 -828.10643 -828.10643 -88.279139 1.0389811 -125.52477 -140.35163 -828.10643 0 1716100 -828.10674 -828.10674 3.7947881 3.9084636 4.0086511 3.4672498 -828.10674 0 1716200 -828.10674 -828.10674 3.415483 -1.2319572 1.3383791 10.140027 -828.10674 0 1716300 -828.10674 -828.10674 0.083663521 0.054367008 -0.41535826 0.61198182 -828.10674 0 1716400 -828.10674 -828.10674 0.050410429 -0.043637313 0.0063012173 0.18856738 -828.10674 0 1716500 -828.10674 -828.10674 -0.00060640528 -0.001308163 -0.00019812865 -0.00031292415 -828.10674 0 1716600 -828.10674 -828.10674 -0.00012974033 0.00028194557 0.00019586095 -0.0008670275 -828.10674 0 1716700 -828.10674 -828.10674 1.4096619e-07 -5.2789358e-06 4.3935412e-06 1.3082931e-06 -828.10674 0 1716730 -828.10674 -828.10674 1.0656298e-07 5.9718993e-07 -4.7558939e-07 1.980884e-07 -828.10674 0 Loop time of 1.12699 on 1 procs for 793 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 = -828.097372211 -828.106744379 -828.106744379 Force two-norm initial, final = 3.77686 9.31211e-10 Force max component initial, final = 3.19509 7.00942e-10 Final line search alpha, max atom move = 1 7.00942e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87461 | 0.87461 | 0.87461 | 0.0 | 77.61 Neigh | 0.10908 | 0.10908 | 0.10908 | 0.0 | 9.68 Comm | 0.04307 | 0.04307 | 0.04307 | 0.0 | 3.82 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.06 Other | | 0.09939 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 120 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 : 1716730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716730 -827.7531 -827.7531 1484.1123 -1043.4663 1146.0191 4349.784 -827.7531 0 1716800 -827.7747 -827.7747 52.857091 -155.47176 130.76632 183.27671 -827.7747 0 1716900 -827.77506 -827.77506 14.172708 24.773517 -1.2335711 18.978178 -827.77506 0 1717000 -827.77507 -827.77507 -0.75529903 -3.1182982 6.8709703 -6.0185692 -827.77507 0 1717100 -827.77507 -827.77507 -1.7729086 -0.22068017 -0.35704109 -4.7410047 -827.77507 0 1717200 -827.77507 -827.77507 0.24721306 0.36958956 0.46189308 -0.089843476 -827.77507 0 1717300 -827.77507 -827.77507 -0.13567786 -0.11374963 -0.029441771 -0.26384217 -827.77507 0 1717400 -827.77507 -827.77507 0.053234255 0.052181207 0.099661409 0.0078601475 -827.77507 0 1717500 -827.77507 -827.77507 -2.2581413e-05 0.015470042 -0.020428962 0.0048911762 -827.77507 0 1717600 -827.77507 -827.77507 -4.6552351e-05 -3.58972e-05 -4.1429489e-05 -6.2330365e-05 -827.77507 0 1717700 -827.77507 -827.77507 -1.556436e-07 -3.9461303e-07 -2.9315039e-07 2.208326e-07 -827.77507 0 1717769 -827.77507 -827.77507 -1.6947747e-09 -1.2405208e-08 1.2648016e-08 -5.3271326e-09 -827.77507 0 Loop time of 1.51054 on 1 procs for 1039 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 = -827.753103295 -827.775073867 -827.775073867 Force two-norm initial, final = 5.61914 5.03302e-11 Force max component initial, final = 5.10455 1.48451e-11 Final line search alpha, max atom move = 1 1.48451e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1515 | 1.1515 | 1.1515 | 0.0 | 76.23 Neigh | 0.1697 | 0.1697 | 0.1697 | 0.0 | 11.23 Comm | 0.058131 | 0.058131 | 0.058131 | 0.0 | 3.85 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.06 Other | | 0.1301 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59654 ave 59654 max 59654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59654 Ave neighs/atom = 514.259 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717769 -828.07146 -828.07146 -1272.2745 -245.28101 32.093503 -3603.6359 -828.07146 0 1717800 -828.08737 -828.08737 141.30392 67.6459 125.56308 230.70278 -828.08737 0 1717900 -828.08895 -828.08895 3.9238156 6.6700516 0.7900417 4.3113534 -828.08895 0 1718000 -828.08897 -828.08897 -15.266524 -46.679752 12.027405 -11.147225 -828.08897 0 1718100 -828.08897 -828.08897 0.58810797 1.4731918 -0.77838476 1.0695169 -828.08897 0 1718200 -828.08897 -828.08897 -0.070470598 -0.33005279 -0.35095385 0.46959484 -828.08897 0 1718300 -828.08898 -828.08898 -0.036760023 -0.17793241 -0.18705573 0.25470808 -828.08898 0 1718400 -828.08898 -828.08898 0.047972065 0.11258132 -0.24554645 0.27688133 -828.08898 0 1718500 -828.08898 -828.08898 -0.0097598983 -0.022872195 -0.025711839 0.01930434 -828.08898 0 1718600 -828.08898 -828.08898 0.010122065 0.015069481 0.003943201 0.011353513 -828.08898 0 1718700 -828.08898 -828.08898 0.0007149575 0.00039270607 0.00075395242 0.000998214 -828.08898 0 1718800 -828.08898 -828.08898 2.4164547e-05 -7.5687692e-05 5.5700714e-05 9.2480618e-05 -828.08898 0 1718900 -828.08898 -828.08898 1.0035017e-07 5.9692609e-07 8.7605199e-07 -1.1719276e-06 -828.08898 0 1718957 -828.08898 -828.08898 -1.6193941e-09 -1.2357253e-08 7.1243904e-09 3.7468062e-10 -828.08898 0 Loop time of 1.6785 on 1 procs for 1188 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 = -828.07146471 -828.088975039 -828.088975039 Force two-norm initial, final = 4.41599 2.99111e-11 Force max component initial, final = 4.2301 1.45015e-11 Final line search alpha, max atom move = 1 1.45015e-11 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3189 | 1.3189 | 1.3189 | 0.0 | 78.58 Neigh | 0.14639 | 0.14639 | 0.14639 | 0.0 | 8.72 Comm | 0.062703 | 0.062703 | 0.062703 | 0.0 | 3.74 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.06 Other | | 0.1492 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718957 -827.71373 -827.71373 1586.289 -1082.2565 1262.8057 4578.3178 -827.71373 0 1719000 -827.73704 -827.73704 62.0938 296.57894 248.14279 -358.44033 -827.73704 0 1719100 -827.73804 -827.73804 -9.1920793 -23.89313 3.2131365 -6.8962441 -827.73804 0 1719200 -827.73806 -827.73806 -1.6622698 2.7717631 -6.0026579 -1.7559147 -827.73806 0 1719300 -827.73807 -827.73807 0.5813687 -0.21049975 0.13360941 1.8209964 -827.73807 0 1719400 -827.73807 -827.73807 -0.66325522 -3.001277 0.33851898 0.67299239 -827.73807 0 1719500 -827.73807 -827.73807 0.72198651 0.35413477 0.33903823 1.4727865 -827.73807 0 1719600 -827.73807 -827.73807 -0.17026611 0.14640557 -0.63167806 -0.02552584 -827.73807 0 1719700 -827.73807 -827.73807 -0.01381102 0.15672119 -0.1006125 -0.09754175 -827.73807 0 1719800 -827.73807 -827.73807 0.0075151084 0.0078205658 0.01088961 0.0038351488 -827.73807 0 1719849 -827.73807 -827.73807 -0.030114762 -0.066366347 -0.051381975 0.027404037 -827.73807 0 Loop time of 1.30267 on 1 procs for 892 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 = -827.713729802 -827.738066438 -827.738066438 Force two-norm initial, final = 5.92842 0.000104159 Force max component initial, final = 5.37277 7.7919e-05 Final line search alpha, max atom move = 1 7.7919e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98991 | 0.98991 | 0.98991 | 0.0 | 75.99 Neigh | 0.1515 | 0.1515 | 0.1515 | 0.0 | 11.63 Comm | 0.049931 | 0.049931 | 0.049931 | 0.0 | 3.83 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.06 Other | | 0.1104 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 166 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719849 -827.35181 -827.35181 1634.427 -954.29546 1144.2683 4713.3083 -827.35181 0 1719900 -827.37663 -827.37663 -98.291312 -201.91813 -2.2291928 -90.726611 -827.37663 0 1720000 -827.37744 -827.37744 -4.8252586 -22.227406 59.273961 -51.52233 -827.37744 0 1720100 -827.37751 -827.37751 -2.8122495 -4.6900764 1.6336396 -5.3803118 -827.37751 0 1720200 -827.37752 -827.37752 -0.069402305 -0.93076403 0.92963099 -0.20707388 -827.37752 0 1720300 -827.37752 -827.37752 -0.62079319 -3.2404327 0.20358371 1.1744695 -827.37752 0 1720400 -827.37752 -827.37752 0.00041750404 -0.0040558586 -0.0068299697 0.01213834 -827.37752 0 1720500 -827.37752 -827.37752 -4.309576e-06 -0.00041883926 0.00071887745 -0.00031296692 -827.37752 0 1720600 -827.37752 -827.37752 9.5024504e-07 3.5213292e-05 2.7225466e-06 -3.5085103e-05 -827.37752 0 1720644 -827.37752 -827.37752 -2.7146208e-09 5.4586968e-09 2.0458809e-08 -3.4061368e-08 -827.37752 0 Loop time of 1.21923 on 1 procs for 795 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 = -827.351812908 -827.377517514 -827.377517514 Force two-norm initial, final = 6.02517 6.66894e-11 Force max component initial, final = 5.53284 3.99817e-11 Final line search alpha, max atom move = 1 3.99817e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88225 | 0.88225 | 0.88225 | 0.0 | 72.36 Neigh | 0.18949 | 0.18949 | 0.18949 | 0.0 | 15.54 Comm | 0.047692 | 0.047692 | 0.047692 | 0.0 | 3.91 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.06 Other | | 0.09892 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 207 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720644 -827.02355 -827.02355 1486.463 -826.51481 955.69263 4330.2112 -827.02355 0 1720700 -827.04443 -827.04443 -376.57313 -152.77453 -472.27046 -504.67442 -827.04443 0 1720800 -827.04537 -827.04537 -1.8926741 -2.0438217 -0.56667352 -3.0675271 -827.04537 0 1720900 -827.04538 -827.04538 -0.56276858 -0.63212694 -1.3384627 0.28228388 -827.04538 0 1721000 -827.04538 -827.04538 0.43439385 -1.1545689 0.93100757 1.5267429 -827.04538 0 1721100 -827.04538 -827.04538 0.055229232 0.19308503 0.16384195 -0.19123928 -827.04538 0 1721200 -827.04538 -827.04538 0.029649185 0.057602918 0.11335085 -0.08200621 -827.04538 0 1721300 -827.04538 -827.04538 0.022163895 0.039370897 0.046583732 -0.019462944 -827.04538 0 1721400 -827.04538 -827.04538 0.0013811998 0.0013882506 0.00046270218 0.0022926466 -827.04538 0 1721500 -827.04538 -827.04538 8.9615479e-06 9.3521972e-06 1.2054414e-05 5.4780327e-06 -827.04538 0 1721600 -827.04538 -827.04538 5.055428e-07 8.2405858e-07 7.6268537e-07 -7.0115557e-08 -827.04538 0 1721611 -827.04538 -827.04538 -3.1935257e-08 -1.8081783e-07 -4.9937979e-08 1.3495004e-07 -827.04538 0 Loop time of 1.38998 on 1 procs for 967 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.023545649 -827.045378846 -827.045378846 Force two-norm initial, final = 5.50312 4.92905e-10 Force max component initial, final = 5.08475 2.12407e-10 Final line search alpha, max atom move = 1 2.12407e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0806 | 1.0806 | 1.0806 | 0.0 | 77.75 Neigh | 0.13593 | 0.13593 | 0.13593 | 0.0 | 9.78 Comm | 0.052062 | 0.052062 | 0.052062 | 0.0 | 3.75 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.02 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.06 Other | | 0.1202 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 149 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 : 1721611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721611 -826.74723 -826.74723 1277.2223 -674.91505 767.23612 3739.3459 -826.74723 0 1721700 -826.763 -826.763 5.865138 12.841678 2.3175951 2.4361411 -826.763 0 1721800 -826.76316 -826.76316 -0.20728528 0.27170028 -1.0470147 0.1534586 -826.76316 0 1721900 -826.76317 -826.76317 1.3583922 1.7152478 0.77499686 1.5849319 -826.76317 0 1722000 -826.76317 -826.76317 -0.0040788565 0.03684023 0.0065193363 -0.055596136 -826.76317 0 1722100 -826.76317 -826.76317 -0.11471264 -0.0932267 -0.13580172 -0.1151095 -826.76317 0 1722183 -826.76317 -826.76317 0.055636655 0.18682434 0.021943308 -0.041857683 -826.76317 0 Loop time of 0.887798 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 = -826.747227509 -826.76316599 -826.76316599 Force two-norm initial, final = 4.72556 0.000238749 Force max component initial, final = 4.39221 0.000219513 Final line search alpha, max atom move = 1 0.000219513 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63446 | 0.63446 | 0.63446 | 0.0 | 71.46 Neigh | 0.14659 | 0.14659 | 0.14659 | 0.0 | 16.51 Comm | 0.035003 | 0.035003 | 0.035003 | 0.0 | 3.94 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.01 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.06 Other | | 0.07116 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 158 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722183 -826.53267 -826.53267 1027.4413 -488.74872 601.89396 2969.1786 -826.53267 0 1722200 -826.54138 -826.54138 -223.9059 43.492155 -553.97758 -161.23226 -826.54138 0 1722300 -826.54247 -826.54247 32.191787 135.00403 -75.488807 37.060142 -826.54247 0 1722400 -826.54259 -826.54259 5.2965455 6.5503615 1.3106521 8.0286229 -826.54259 0 1722500 -826.54259 -826.54259 -1.5760942 -1.7919623 -1.6666591 -1.2696612 -826.54259 0 1722584 -826.54259 -826.54259 0.016392774 0.13641687 0.068685289 -0.15592384 -826.54259 0 Loop time of 0.647092 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 = -826.532674714 -826.542589423 -826.542589423 Force two-norm initial, final = 3.73746 0.000270977 Force max component initial, final = 3.48848 0.000183191 Final line search alpha, max atom move = 1 0.000183191 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44697 | 0.44697 | 0.44697 | 0.0 | 69.07 Neigh | 0.12294 | 0.12294 | 0.12294 | 0.0 | 19.00 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 4.04 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.06 Other | | 0.05058 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 135 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722584 -826.38416 -826.38416 694.54872 -366.81299 406.44036 2044.0188 -826.38416 0 1722600 -826.38826 -826.38826 513.73525 437.89228 1067.4124 35.901078 -826.38826 0 1722700 -826.38894 -826.38894 -27.842959 34.125054 -55.734601 -61.91933 -826.38894 0 1722800 -826.38896 -826.38896 -2.9580927 -3.5928661 -1.7404634 -3.5409486 -826.38896 0 1722900 -826.38896 -826.38896 -0.022587845 0.20940748 -0.21286524 -0.064305775 -826.38896 0 1723000 -826.38896 -826.38896 0.0065880114 0.005759912 0.011480169 0.0025239532 -826.38896 0 1723100 -826.38896 -826.38896 -0.00027471588 -0.00040934003 -1.2874853e-05 -0.00040193276 -826.38896 0 1723200 -826.38896 -826.38896 3.9746354e-05 5.1267718e-06 -3.2998957e-06 0.00011741219 -826.38896 0 1723218 -826.38896 -826.38896 7.4302847e-06 2.4901591e-05 8.3413138e-06 -1.0952051e-05 -826.38896 0 Loop time of 0.929364 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.38415617 -826.388957329 -826.388957329 Force two-norm initial, final = 2.57783 3.49814e-08 Force max component initial, final = 2.40202 2.92681e-08 Final line search alpha, max atom move = 1 2.92681e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71336 | 0.71336 | 0.71336 | 0.0 | 76.76 Neigh | 0.10108 | 0.10108 | 0.10108 | 0.0 | 10.88 Comm | 0.035125 | 0.035125 | 0.035125 | 0.0 | 3.78 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.05 Other | | 0.07913 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59584 ave 59584 max 59584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59584 Ave neighs/atom = 513.655 Neighbor list builds = 109 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 : 1723218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723218 -826.30343 -826.30343 387.59292 -175.78927 214.44311 1124.1249 -826.30343 0 1723300 -826.30487 -826.30487 7.3538015 -24.713156 38.586637 8.1879235 -826.30487 0 1723400 -826.3049 -826.3049 -2.9970358 -7.0404459 -2.9062555 0.95559388 -826.3049 0 1723500 -826.3049 -826.3049 -0.91116616 2.1042184 -4.4264437 -0.41127323 -826.3049 0 1723600 -826.3049 -826.3049 -0.26606741 0.15795165 -0.7226916 -0.23346228 -826.3049 0 1723700 -826.3049 -826.3049 -0.21057171 0.063680256 -0.43673862 -0.25865677 -826.3049 0 1723800 -826.3049 -826.3049 -0.17398864 -0.099634865 -0.33198628 -0.090344786 -826.3049 0 1723900 -826.3049 -826.3049 -0.18934924 -0.43272031 -0.3048687 0.16954128 -826.3049 0 1724000 -826.3049 -826.3049 0.0054309253 0.037707171 -0.021347872 -6.6522763e-05 -826.3049 0 1724100 -826.3049 -826.3049 0.0010728253 0.0088355133 -0.0057046956 8.7658224e-05 -826.3049 0 1724200 -826.3049 -826.3049 0.0045297005 0.0016665725 0.0075397305 0.0043827986 -826.3049 0 1724300 -826.3049 -826.3049 -2.3670599e-05 4.1046295e-05 -1.9484709e-05 -9.2573384e-05 -826.3049 0 1724374 -826.3049 -826.3049 -5.2109916e-08 -5.8993246e-08 -2.8466402e-08 -6.8870099e-08 -826.3049 0 Loop time of 1.60365 on 1 procs for 1156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.303432949 -826.304897297 -826.304897297 Force two-norm initial, final = 1.41045 1.17357e-10 Force max component initial, final = 1.3212 8.09438e-11 Final line search alpha, max atom move = 1 8.09438e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2815 | 1.2815 | 1.2815 | 0.0 | 79.91 Neigh | 0.11721 | 0.11721 | 0.11721 | 0.0 | 7.31 Comm | 0.059522 | 0.059522 | 0.059522 | 0.0 | 3.71 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.06 Other | | 0.1442 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 127 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724374 -826.29072 -826.29072 65.706492 -32.047059 36.827992 192.33854 -826.29072 0 1724400 -826.29076 -826.29076 -1.5912227 -10.862459 7.8501869 -1.7613956 -826.29076 0 1724500 -826.29076 -826.29076 -1.9987756 0.93842951 -8.5059825 1.5712261 -826.29076 0 1724600 -826.29076 -826.29076 0.81825936 1.1422446 -0.15636534 1.4688988 -826.29076 0 1724700 -826.29076 -826.29076 -0.25454942 -0.18337228 0.25434878 -0.83462476 -826.29076 0 1724800 -826.29076 -826.29076 -0.054913407 -0.065137531 0.020507327 -0.12011002 -826.29076 0 1724900 -826.29076 -826.29076 -0.012432236 -0.041282564 -0.018602499 0.022588355 -826.29076 0 1725000 -826.29076 -826.29076 0.071679696 0.04978312 0.10478756 0.060468405 -826.29076 0 1725100 -826.29076 -826.29076 -0.077714599 -0.07939447 -0.06266603 -0.091083296 -826.29076 0 1725200 -826.29076 -826.29076 -4.6295192e-06 -1.5863934e-06 9.1392227e-06 -2.1441387e-05 -826.29076 0 1725300 -826.29076 -826.29076 -1.1261257e-07 3.944627e-08 1.9796413e-08 -3.970804e-07 -826.29076 0 1725325 -826.29076 -826.29076 -1.2415671e-08 -3.9039469e-08 -2.0002785e-08 2.179524e-08 -826.29076 0 Loop time of 1.30671 on 1 procs for 951 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 = -826.290718552 -826.290763161 -826.290763161 Force two-norm initial, final = 0.242009 6.29841e-11 Force max component initial, final = 0.226077 4.58883e-11 Final line search alpha, max atom move = 1 4.58883e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0655 | 1.0655 | 1.0655 | 0.0 | 81.54 Neigh | 0.073923 | 0.073923 | 0.073923 | 0.0 | 5.66 Comm | 0.047569 | 0.047569 | 0.047569 | 0.0 | 3.64 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.07 Other | | 0.1186 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 1725325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725325 -826.34606 -826.34606 -254.93234 112.66576 -140.58364 -736.87915 -826.34606 0 1725400 -826.34667 -826.34667 8.3507146 35.426952 14.885665 -25.260473 -826.34667 0 1725500 -826.34668 -826.34668 0.33184459 0.49426874 -0.36553733 0.86680235 -826.34668 0 1725600 -826.34668 -826.34668 -0.58229091 0.7311817 -1.304817 -1.1732374 -826.34668 0 1725700 -826.34668 -826.34668 -0.016203696 -0.0084533937 -0.025161902 -0.014995793 -826.34668 0 1725760 -826.34668 -826.34668 -4.3318602e-05 -5.7926887e-05 -9.4994223e-05 2.2965305e-05 -826.34668 0 Loop time of 0.641271 on 1 procs for 435 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 = -826.346064165 -826.346684509 -826.346684509 Force two-norm initial, final = 0.92204 6.9273e-07 Force max component initial, final = 0.866151 1.41016e-07 Final line search alpha, max atom move = 1 1.41016e-07 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48526 | 0.48526 | 0.48526 | 0.0 | 75.67 Neigh | 0.077305 | 0.077305 | 0.077305 | 0.0 | 12.06 Comm | 0.024487 | 0.024487 | 0.024487 | 0.0 | 3.82 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.06 Other | | 0.05375 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725760 -826.46933 -826.46933 -507.59461 309.30453 -279.99408 -1552.0943 -826.46933 0 1725800 -826.47215 -826.47215 -12.858357 -15.309189 -21.238019 -2.027863 -826.47215 0 1725900 -826.47234 -826.47234 -3.6633356 8.8882596 -5.9475469 -13.930719 -826.47234 0 1726000 -826.47234 -826.47234 -0.25938743 -1.5298501 0.8129363 -0.061248509 -826.47234 0 1726100 -826.47234 -826.47234 0.13251273 -0.4029756 0.64441286 0.15610093 -826.47234 0 1726200 -826.47234 -826.47234 -0.0064927707 -0.081252999 0.053859489 0.007915198 -826.47234 0 1726300 -826.47234 -826.47234 -0.038658799 -0.065952923 -0.022418938 -0.027604536 -826.47234 0 1726400 -826.47234 -826.47234 0.010613957 0.0029008241 0.0053886998 0.023552348 -826.47234 0 1726500 -826.47234 -826.47234 -2.2485298e-05 -0.00039903288 0.00045634686 -0.00012476988 -826.47234 0 1726600 -826.47234 -826.47234 -1.9703401e-05 3.3862518e-05 -9.1266071e-05 -1.7066491e-06 -826.47234 0 1726700 -826.47234 -826.47234 2.1597516e-06 3.1721115e-06 1.818907e-06 1.4882363e-06 -826.47234 0 1726787 -826.47234 -826.47234 1.2038818e-08 -1.9501576e-08 5.4033172e-08 1.5848577e-09 -826.47234 0 Loop time of 1.45065 on 1 procs for 1027 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 = -826.469330208 -826.472339457 -826.472339457 Force two-norm initial, final = 1.95935 8.04152e-11 Force max component initial, final = 1.82428 6.35022e-11 Final line search alpha, max atom move = 1 6.35022e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1717 | 1.1717 | 1.1717 | 0.0 | 80.77 Neigh | 0.098597 | 0.098597 | 0.098597 | 0.0 | 6.80 Comm | 0.052413 | 0.052413 | 0.052413 | 0.0 | 3.61 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.06 Other | | 0.1268 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726787 -826.65945 -826.65945 -823.33604 385.5186 -453.51852 -2402.0082 -826.65945 0 1726800 -826.6653 -826.6653 386.93244 41.958084 740.03014 378.80911 -826.6653 0 1726900 -826.66656 -826.66656 7.0043943 209.84237 -82.530094 -106.2991 -826.66656 0 1727000 -826.66663 -826.66663 -1.0892451 -0.30301934 -3.7335801 0.76886412 -826.66663 0 1727100 -826.66663 -826.66663 -0.44728783 1.581992 -2.6956398 -0.22821563 -826.66663 0 1727200 -826.66663 -826.66663 0.030774144 -0.026697469 0.091795796 0.027224105 -826.66663 0 1727300 -826.66663 -826.66663 0.0024614832 0.0036377344 0.00090306514 0.00284365 -826.66663 0 1727400 -826.66663 -826.66663 0.0015146206 0.0017025459 -0.00012885335 0.0029701693 -826.66663 0 1727500 -826.66663 -826.66663 1.9123714e-06 0.00015420855 0.00013080573 -0.00027927717 -826.66663 0 1727579 -826.66663 -826.66663 1.6560479e-08 -7.5738435e-09 3.2262624e-08 2.4992656e-08 -826.66663 0 Loop time of 1.25938 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.659449032 -826.666629031 -826.666629031 Force two-norm initial, final = 3.0148 1.20491e-10 Force max component initial, final = 2.82292 3.79098e-11 Final line search alpha, max atom move = 1 3.79098e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88473 | 0.88473 | 0.88473 | 0.0 | 70.25 Neigh | 0.2317 | 0.2317 | 0.2317 | 0.0 | 18.40 Comm | 0.043946 | 0.043946 | 0.043946 | 0.0 | 3.49 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.05 Other | | 0.09816 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727579 -826.91249 -826.91249 -1054.0604 541.32241 -624.32705 -3079.1765 -826.91249 0 1727600 -826.92317 -826.92317 -433.28705 -235.696 -774.88533 -289.27981 -826.92317 0 1727700 -826.92485 -826.92485 63.972538 26.494482 70.479005 94.944128 -826.92485 0 1727800 -826.92496 -826.92496 -12.33451 6.8100236 -20.000806 -23.812749 -826.92496 0 1727900 -826.92496 -826.92496 1.9963813 2.287106 2.1840048 1.5180332 -826.92496 0 1728000 -826.92496 -826.92496 0.47816259 0.38634569 0.60255707 0.445585 -826.92496 0 1728100 -826.92496 -826.92496 -0.27574906 0.65448709 -0.27235713 -1.2093771 -826.92496 0 1728200 -826.92496 -826.92496 -0.00047506116 -0.0029309635 0.0021997515 -0.00069397155 -826.92496 0 1728300 -826.92496 -826.92496 4.2694709e-06 -0.00011825861 -0.0002071062 0.00033817322 -826.92496 0 1728400 -826.92496 -826.92496 2.8478941e-08 1.0406587e-07 -3.6032129e-09 -1.5025831e-08 -826.92496 0 1728454 -826.92496 -826.92496 6.2789184e-08 1.0477637e-07 6.498645e-08 1.860473e-08 -826.92496 0 Loop time of 1.2898 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.912488402 -826.924960767 -826.924960767 Force two-norm initial, final = 3.88811 1.65486e-10 Force max component initial, final = 3.61808 1.23078e-10 Final line search alpha, max atom move = 1 1.23078e-10 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97507 | 0.97507 | 0.97507 | 0.0 | 75.60 Neigh | 0.15563 | 0.15563 | 0.15563 | 0.0 | 12.07 Comm | 0.049337 | 0.049337 | 0.049337 | 0.0 | 3.83 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.06 Other | | 0.1089 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 170 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 : 1728454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728454 -827.22085 -827.22085 -1269.2609 660.33444 -786.24362 -3681.8736 -827.22085 0 1728500 -827.23796 -827.23796 -40.412181 131.8703 -321.64215 68.53531 -827.23796 0 1728600 -827.23894 -827.23894 3.6044662 5.7564989 5.2857026 -0.22880282 -827.23894 0 1728700 -827.23895 -827.23895 0.12405221 -1.4840704 0.035884453 1.8203426 -827.23895 0 1728800 -827.23896 -827.23896 -0.60253741 -4.1011277 1.2399371 1.0535784 -827.23896 0 1728900 -827.23896 -827.23896 -0.26442861 -0.29422208 -0.49119077 -0.007872995 -827.23896 0 1729000 -827.23896 -827.23896 -0.066094044 -0.070502063 -0.075505334 -0.052274735 -827.23896 0 1729100 -827.23896 -827.23896 -0.069025981 -0.029590075 -0.0089635784 -0.16852429 -827.23896 0 1729200 -827.23896 -827.23896 -0.017138418 -0.0090364273 -0.019620324 -0.022758503 -827.23896 0 1729300 -827.23896 -827.23896 -0.0098006695 -0.016410487 -0.010973851 -0.0020176706 -827.23896 0 1729400 -827.23896 -827.23896 -0.0073044453 -0.009040674 -0.024111563 0.011238901 -827.23896 0 1729500 -827.23896 -827.23896 -0.00027635293 -0.00071901763 -0.00046500263 0.00035496147 -827.23896 0 1729600 -827.23896 -827.23896 -4.1030983e-08 -4.4949475e-08 2.1656057e-08 -9.9799531e-08 -827.23896 0 1729680 -827.23896 -827.23896 4.339416e-09 3.2041751e-09 -3.1038548e-09 1.2917928e-08 -827.23896 0 Loop time of 1.71269 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.220846111 -827.238955173 -827.238955173 Force two-norm initial, final = 4.66099 1.95139e-11 Force max component initial, final = 4.32523 1.51756e-11 Final line search alpha, max atom move = 1 1.51756e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3686 | 1.3686 | 1.3686 | 0.0 | 79.91 Neigh | 0.12785 | 0.12785 | 0.12785 | 0.0 | 7.47 Comm | 0.063176 | 0.063176 | 0.063176 | 0.0 | 3.69 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0010841 | 0.0010841 | 0.0010841 | 0.0 | 0.06 Other | | 0.1517 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 140 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 : 1729680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729680 -827.5698 -827.5698 -1440.7143 773.87064 -945.52642 -4150.4871 -827.5698 0 1729700 -827.58934 -827.58934 55.115337 267.56609 599.43632 -701.6564 -827.58934 0 1729800 -827.59246 -827.59246 37.29617 62.045619 45.485583 4.3573097 -827.59246 0 1729900 -827.59247 -827.59247 8.1546657 6.8168715 7.0003274 10.646798 -827.59247 0 1730000 -827.59247 -827.59247 0.099965369 0.49844874 3.4771568 -3.6757094 -827.59247 0 1730100 -827.59247 -827.59247 0.00028782677 0.041999136 0.0031806103 -0.044316266 -827.59247 0 1730184 -827.59247 -827.59247 0.0022596595 0.003385837 0.0020776896 0.0013154519 -827.59247 0 Loop time of 0.802338 on 1 procs for 504 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 = -827.56979501 -827.59247357 -827.59247357 Force two-norm initial, final = 5.26861 8.28127e-06 Force max component initial, final = 4.87433 3.97463e-06 Final line search alpha, max atom move = 1 3.97463e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56361 | 0.56361 | 0.56361 | 0.0 | 70.25 Neigh | 0.1429 | 0.1429 | 0.1429 | 0.0 | 17.81 Comm | 0.032274 | 0.032274 | 0.032274 | 0.0 | 4.02 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.06 Other | | 0.06301 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 155 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730184 -827.93121 -827.93121 -1434.9042 929.58058 -1062.7376 -4171.5555 -827.93121 0 1730200 -827.95105 -827.95105 -1248.4864 -698.27306 -1549.8122 -1497.3741 -827.95105 0 1730300 -827.95427 -827.95427 2.5232516 20.962877 -37.301798 23.908676 -827.95427 0 1730400 -827.9547 -827.9547 -12.10523 -43.870619 5.0018432 2.5530857 -827.9547 0 1730500 -827.95471 -827.95471 -0.55939803 -1.6682979 0.36664377 -0.37654001 -827.95471 0 1730600 -827.95471 -827.95471 2.1576907 2.5672323 -0.16430435 4.0701441 -827.95471 0 1730700 -827.95471 -827.95471 -0.30988532 -0.59769846 -0.49804716 0.16608968 -827.95471 0 1730800 -827.95471 -827.95471 -0.5661856 -2.0894359 0.80793934 -0.41706023 -827.95471 0 1730900 -827.95471 -827.95471 0.0021575067 0.036588531 -0.0051935593 -0.024922452 -827.95471 0 1731000 -827.95471 -827.95471 -0.076330228 -0.048630499 -0.11141989 -0.06894029 -827.95471 0 1731071 -827.95471 -827.95471 0.025673152 0.016871173 0.015313451 0.044834833 -827.95471 0 Loop time of 1.32778 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.931208865 -827.954706387 -827.954706387 Force two-norm initial, final = 5.36179 9.48548e-05 Force max component initial, final = 4.89754 5.26409e-05 Final line search alpha, max atom move = 1 5.26409e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98966 | 0.98966 | 0.98966 | 0.0 | 74.53 Neigh | 0.17445 | 0.17445 | 0.17445 | 0.0 | 13.14 Comm | 0.051533 | 0.051533 | 0.051533 | 0.0 | 3.88 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.06 Other | | 0.1112 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731071 -828.25758 -828.25758 -1294.1679 1017.4213 -1152.2821 -3747.6428 -828.25758 0 1731100 -828.27482 -828.27482 -16.5935 133.4649 -465.0726 281.8272 -828.27482 0 1731200 -828.27632 -828.27632 -21.621093 34.118899 -82.257503 -16.724673 -828.27632 0 1731300 -828.27637 -828.27637 -1.2993491 -1.6607916 0.16224673 -2.3995023 -828.27637 0 1731400 -828.27638 -828.27638 -3.5535757 -4.9058954 -3.2228738 -2.5319579 -828.27638 0 1731500 -828.27638 -828.27638 3.3624846 1.9232643 3.3112658 4.8529238 -828.27638 0 1731600 -828.27638 -828.27638 0.014351382 0.057676177 0.029029809 -0.043651839 -828.27638 0 1731700 -828.27638 -828.27638 -0.011713032 -0.033340586 -0.015090405 0.013291893 -828.27638 0 1731800 -828.27638 -828.27638 -0.0061243067 -0.0055135802 -0.0090019644 -0.0038573756 -828.27638 0 1731900 -828.27638 -828.27638 -5.3435216e-06 -7.8165718e-06 -6.3176841e-06 -1.8963089e-06 -828.27638 0 1732000 -828.27638 -828.27638 -8.7276805e-08 -1.2096237e-07 -1.236363e-07 -1.7231743e-08 -828.27638 0 1732019 -828.27638 -828.27638 5.6828059e-08 6.3895665e-08 5.1566295e-08 5.5022218e-08 -828.27638 0 Loop time of 1.37762 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.257583203 -828.27637539 -828.27637539 Force two-norm initial, final = 4.92066 1.37476e-10 Force max component initial, final = 4.39851 7.49586e-11 Final line search alpha, max atom move = 1 7.49586e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0646 | 1.0646 | 1.0646 | 0.0 | 77.28 Neigh | 0.14152 | 0.14152 | 0.14152 | 0.0 | 10.27 Comm | 0.052068 | 0.052068 | 0.052068 | 0.0 | 3.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.06 Other | | 0.1184 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 154 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 : 1732019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732019 -828.48113 -828.48113 -849.96567 1096.6331 -1157.5842 -2488.946 -828.48113 0 1732100 -828.48956 -828.48956 -208.94111 -158.04799 -303.15103 -165.62431 -828.48956 0 1732200 -828.48969 -828.48969 -4.2203692 -26.896727 24.259707 -10.024088 -828.48969 0 1732300 -828.48969 -828.48969 2.213853 5.4323463 6.7872554 -5.5780426 -828.48969 0 1732400 -828.48969 -828.48969 0.0028078822 -0.10842202 0.31467293 -0.19782727 -828.48969 0 1732500 -828.48969 -828.48969 -0.0050619419 -0.0031897326 0.0067699871 -0.01876608 -828.48969 0 1732600 -828.48969 -828.48969 -0.0010116891 -0.0010983779 -0.00030249239 -0.0016341969 -828.48969 0 1732700 -828.48969 -828.48969 -9.2960155e-05 0.00015217381 -2.1249904e-05 -0.00040980437 -828.48969 0 1732800 -828.48969 -828.48969 -4.1951406e-08 6.4669247e-08 -2.46167e-07 5.5643538e-08 -828.48969 0 1732867 -828.48969 -828.48969 -2.1464139e-09 -6.0054617e-09 -6.1666361e-09 5.7328561e-09 -828.48969 0 Loop time of 1.28938 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 = -828.481125791 -828.489694124 -828.489694124 Force two-norm initial, final = 3.57386 3.92536e-11 Force max component initial, final = 2.92044 9.4526e-12 Final line search alpha, max atom move = 1 9.4526e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97181 | 0.97181 | 0.97181 | 0.0 | 75.37 Neigh | 0.16235 | 0.16235 | 0.16235 | 0.0 | 12.59 Comm | 0.048507 | 0.048507 | 0.048507 | 0.0 | 3.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.06 Other | | 0.1058 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 176 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732867 -828.52358 -828.52358 -123.39579 1132.2743 -1047.8773 -454.58436 -828.52358 0 1732900 -828.52404 -828.52404 -43.049343 -112.61844 -22.093323 5.5637377 -828.52404 0 1733000 -828.52406 -828.52406 -0.88750845 -0.39103865 -2.3072856 0.035798899 -828.52406 0 1733100 -828.52406 -828.52406 -0.6607643 -0.32556836 -1.1622157 -0.49450885 -828.52406 0 1733200 -828.52406 -828.52406 -0.10780083 -0.23069728 0.2086197 -0.30132492 -828.52406 0 1733300 -828.52406 -828.52406 -0.53632614 -0.44879113 -0.7170781 -0.4431092 -828.52406 0 1733400 -828.52406 -828.52406 -0.043098595 -0.0073073367 -0.018811266 -0.10317718 -828.52406 0 1733500 -828.52406 -828.52406 -0.096239453 -0.1527312 -0.11020532 -0.025781842 -828.52406 0 1733593 -828.52406 -828.52406 0.28148575 0.50281085 0.14444741 0.19719898 -828.52406 0 Loop time of 0.997111 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.523582813 -828.524058897 -828.524058897 Force two-norm initial, final = 1.89351 0.000661632 Force max component initial, final = 1.32834 0.000589769 Final line search alpha, max atom move = 1 0.000589769 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81597 | 0.81597 | 0.81597 | 0.0 | 81.83 Neigh | 0.055083 | 0.055083 | 0.055083 | 0.0 | 5.52 Comm | 0.035993 | 0.035993 | 0.035993 | 0.0 | 3.61 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.06 Other | | 0.08931 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 1733593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733593 -828.3334 -828.3334 812.0007 1056.1445 -828.78228 2208.6398 -828.3334 0 1733600 -828.33758 -828.33758 -133.43223 -189.57382 -130.28543 -80.437428 -828.33758 0 1733700 -828.33948 -828.33948 16.843865 -5.7322031 46.525232 9.7385654 -828.33948 0 1733800 -828.33952 -828.33952 0.36388351 -9.5617385 3.8790956 6.7742934 -828.33952 0 1733900 -828.33953 -828.33953 0.090108934 -1.3639163 2.0303283 -0.39608522 -828.33953 0 1734000 -828.33953 -828.33953 -0.35347163 -0.57189033 -0.066557742 -0.42196683 -828.33953 0 1734100 -828.33953 -828.33953 -0.0084120861 -0.013810535 -0.010551325 -0.00087439868 -828.33953 0 1734200 -828.33953 -828.33953 -2.4858057e-05 0.00053613118 -0.00080862378 0.00019791843 -828.33953 0 1734300 -828.33953 -828.33953 -4.1646822e-06 -2.3278141e-05 6.6000787e-06 4.1840154e-06 -828.33953 0 1734400 -828.33953 -828.33953 1.1775663e-07 6.9784867e-08 2.2792435e-07 5.5560681e-08 -828.33953 0 1734482 -828.33953 -828.33953 -2.4107956e-08 1.4214999e-09 -2.2549478e-08 -5.1195891e-08 -828.33953 0 Loop time of 1.30396 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.333397122 -828.339525506 -828.339525506 Force two-norm initial, final = 3.12813 7.06554e-11 Force max component initial, final = 2.59104 6.00578e-11 Final line search alpha, max atom move = 1 6.00578e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0378 | 1.0378 | 1.0378 | 0.0 | 79.59 Neigh | 0.10841 | 0.10841 | 0.10841 | 0.0 | 8.31 Comm | 0.046749 | 0.046749 | 0.046749 | 0.0 | 3.59 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.06 Other | | 0.1101 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734482 -827.92469 -827.92469 1750.8716 872.07477 -561.13023 4941.6704 -827.92469 0 1734500 -827.9497 -827.9497 -124.46641 -136.80794 -144.28156 -92.309717 -827.9497 0 1734600 -827.953 -827.953 -55.676654 -140.91554 -30.286515 4.1720935 -827.953 0 1734700 -827.95316 -827.95316 -0.074797378 -0.72288418 2.0818302 -1.5833382 -827.95316 0 1734800 -827.95317 -827.95317 -1.5332427 -8.2199061 -2.068518 5.688696 -827.95317 0 1734900 -827.95317 -827.95317 -0.040464763 -0.12371473 0.01257695 -0.010256505 -827.95317 0 1735000 -827.95317 -827.95317 -0.05636118 -0.074413366 0.019801357 -0.11447153 -827.95317 0 1735100 -827.95317 -827.95317 -0.16286022 -0.40318874 -0.2763637 0.19097178 -827.95317 0 1735200 -827.95317 -827.95317 0.096000059 0.092963227 0.48284016 -0.28780321 -827.95317 0 1735203 -827.95317 -827.95317 -0.00055297149 0.41328128 -0.16646479 -0.2484754 -827.95317 0 Loop time of 1.11599 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.924692831 -827.953167327 -827.953167327 Force two-norm initial, final = 6.16577 0.000604007 Force max component initial, final = 5.79811 0.00048507 Final line search alpha, max atom move = 1 0.00048507 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80864 | 0.80864 | 0.80864 | 0.0 | 72.46 Neigh | 0.17298 | 0.17298 | 0.17298 | 0.0 | 15.50 Comm | 0.043623 | 0.043623 | 0.043623 | 0.0 | 3.91 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.06 Other | | 0.08997 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 188 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735203 -827.37459 -827.37459 2427.509 560.75539 -301.80227 7023.5739 -827.37459 0 1735300 -827.4292 -827.4292 -28.842286 215.86743 -154.61629 -147.778 -827.4292 0 1735400 -827.42947 -827.42947 -8.7283704 -13.976428 -15.711294 3.5026116 -827.42947 0 1735500 -827.42948 -827.42948 6.1878342 16.523741 2.0199788 0.019782624 -827.42948 0 1735600 -827.42948 -827.42948 -0.77165483 -2.5738378 6.8019205 -6.5430472 -827.42948 0 1735700 -827.42948 -827.42948 0.30822279 0.5077136 0.022790717 0.39416405 -827.42948 0 1735800 -827.42948 -827.42948 0.46025374 0.36375887 0.51400229 0.50300007 -827.42948 0 1735900 -827.42948 -827.42948 -0.019697712 -0.0513558 0.058292798 -0.066030134 -827.42948 0 1736000 -827.42948 -827.42948 -0.0034959315 -0.0019542397 -0.0068079021 -0.0017256528 -827.42948 0 1736100 -827.42948 -827.42948 0.00037797612 0.00024081118 0.00036786717 0.00052525 -827.42948 0 1736200 -827.42948 -827.42948 -1.2037478e-05 -1.3586408e-05 -4.6893668e-06 -1.7836659e-05 -827.42948 0 1736300 -827.42948 -827.42948 -8.4612549e-06 -6.0941366e-06 -1.20923e-06 -1.8080398e-05 -827.42948 0 1736400 -827.42948 -827.42948 5.3661504e-08 9.4940877e-08 -1.0620061e-07 1.7224424e-07 -827.42948 0 1736456 -827.42948 -827.42948 -6.9692697e-08 -7.6299267e-08 -1.7053698e-07 3.775816e-08 -827.42948 0 Loop time of 1.78724 on 1 procs for 1253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.374589021 -827.42948035 -827.42948035 Force two-norm initial, final = 8.62225 2.37361e-10 Force max component initial, final = 8.24346 2.00247e-10 Final line search alpha, max atom move = 1 2.00247e-10 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4066 | 1.4066 | 1.4066 | 0.0 | 78.71 Neigh | 0.15809 | 0.15809 | 0.15809 | 0.0 | 8.85 Comm | 0.066133 | 0.066133 | 0.066133 | 0.0 | 3.70 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.02 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.06 Other | | 0.1549 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 1736456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736456 -826.77284 -826.77284 2765.9088 204.49558 -74.318494 8167.5494 -826.77284 0 1736500 -826.83972 -826.83972 -47.517753 70.423235 -2.3948474 -210.58165 -826.83972 0 1736600 -826.84391 -826.84391 -1.4542237 5.9322512 -68.35507 58.060148 -826.84391 0 1736700 -826.84403 -826.84403 -4.0229753 -9.4561378 -3.3498184 0.73703024 -826.84403 0 1736800 -826.84404 -826.84404 4.4555256 6.6803737 -0.72052376 7.4067268 -826.84404 0 1736900 -826.84404 -826.84404 -0.42366492 -0.64376236 -0.69253785 0.065305443 -826.84404 0 1737000 -826.84404 -826.84404 0.46476297 0.50760686 0.28141988 0.60526216 -826.84404 0 1737086 -826.84404 -826.84404 0.041603676 0.066129744 0.093073618 -0.034392334 -826.84404 0 Loop time of 1.05857 on 1 procs for 630 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 = -826.772841108 -826.844039026 -826.844039026 Force two-norm initial, final = 9.98749 0.000160421 Force max component initial, final = 9.59041 0.000109341 Final line search alpha, max atom move = 1 0.000109341 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70697 | 0.70697 | 0.70697 | 0.0 | 66.79 Neigh | 0.22877 | 0.22877 | 0.22877 | 0.0 | 21.61 Comm | 0.043385 | 0.043385 | 0.043385 | 0.0 | 4.10 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.05 Other | | 0.07878 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 249 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737086 -826.1839 -826.1839 2823.6693 -59.048177 59.302181 8470.754 -826.1839 0 1737100 -826.24442 -826.24442 -554.7409 -428.77387 -1615.944 380.49519 -826.24442 0 1737200 -826.25786 -826.25786 22.909291 -49.316297 74.799731 43.244438 -826.25786 0 1737300 -826.25814 -826.25814 -0.094039994 -14.469165 13.318301 0.86874443 -826.25814 0 1737400 -826.25815 -826.25815 -3.6045667 1.9390085 -7.4474475 -5.305261 -826.25815 0 1737500 -826.25815 -826.25815 -0.6626939 -2.4543027 0.14119458 0.32502639 -826.25815 0 1737600 -826.25815 -826.25815 -2.1880839 -3.3997528 -1.6739815 -1.4905174 -826.25815 0 1737700 -826.25815 -826.25815 0.066586279 0.4298055 0.066870999 -0.29691766 -826.25815 0 1737800 -826.25815 -826.25815 -0.1312961 -1.2422658 0.62486347 0.22351401 -826.25815 0 1737900 -826.25815 -826.25815 -0.060118855 -0.021047518 -0.10890865 -0.0504004 -826.25815 0 1738000 -826.25815 -826.25815 -0.0040746493 -0.0024802094 -0.0065680645 -0.0031756741 -826.25815 0 1738100 -826.25815 -826.25815 -0.0013684895 -0.0012523001 -0.00045886857 -0.0023942997 -826.25815 0 1738200 -826.25815 -826.25815 1.4431407e-05 4.4408952e-05 8.817545e-06 -9.9322775e-06 -826.25815 0 1738300 -826.25815 -826.25815 -1.4415617e-07 -1.7474964e-07 -1.9199234e-07 -6.5726533e-08 -826.25815 0 1738356 -826.25815 -826.25815 -2.1671975e-08 -2.6761962e-08 -3.8846056e-08 5.9209359e-10 -826.25815 0 Loop time of 1.89174 on 1 procs for 1270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.183898695 -826.258150909 -826.258150909 Force two-norm initial, final = 10.3473 5.69983e-11 Force max component initial, final = 9.95164 4.56596e-11 Final line search alpha, max atom move = 1 4.56596e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.425 | 1.425 | 1.425 | 0.0 | 75.33 Neigh | 0.23303 | 0.23303 | 0.23303 | 0.0 | 12.32 Comm | 0.072962 | 0.072962 | 0.072962 | 0.0 | 3.86 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.06 Other | | 0.1594 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 253 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738356 -825.64157 -825.64157 2673.905 -226.90781 108.00022 8140.6225 -825.64157 0 1738400 -825.70591 -825.70591 -310.64678 -947.36733 574.26042 -558.83342 -825.70591 0 1738500 -825.70903 -825.70903 -88.819422 -146.05918 124.54597 -244.94505 -825.70903 0 1738600 -825.70909 -825.70909 -3.9560201 -2.0181931 -6.1770942 -3.672773 -825.70909 0 1738700 -825.7091 -825.7091 -5.6769642 -3.4115295 -10.155855 -3.4635083 -825.7091 0 1738800 -825.7091 -825.7091 -0.18564984 -0.052257526 -0.12938804 -0.37530396 -825.7091 0 1738900 -825.7091 -825.7091 -0.02917785 -0.037564916 -0.011537996 -0.038430638 -825.7091 0 1738915 -825.7091 -825.7091 0.14146026 0.17016578 0.022483055 0.23173196 -825.7091 0 Loop time of 0.885853 on 1 procs for 559 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 = -825.641569181 -825.709102003 -825.709102003 Force two-norm initial, final = 9.9416 0.000346761 Force max component initial, final = 9.56902 0.000272381 Final line search alpha, max atom move = 1 0.000272381 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6236 | 0.6236 | 0.6236 | 0.0 | 70.40 Neigh | 0.15557 | 0.15557 | 0.15557 | 0.0 | 17.56 Comm | 0.035642 | 0.035642 | 0.035642 | 0.0 | 4.02 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.06 Other | | 0.07041 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59526 ave 59526 max 59526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59526 Ave neighs/atom = 513.155 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738915 -825.16162 -825.16162 2443.9834 -330.2625 151.78001 7510.4326 -825.16162 0 1739000 -825.21668 -825.21668 -102.45788 -177.06632 -136.26542 5.9580946 -825.21668 0 1739100 -825.21806 -825.21806 -26.571206 -3.5432549 -42.820168 -33.350194 -825.21806 0 1739200 -825.21807 -825.21807 1.0701532 3.8852513 -9.3270455 8.6522539 -825.21807 0 1739300 -825.21807 -825.21807 -2.2053389 1.2415027 -7.2971012 -0.56041806 -825.21807 0 1739400 -825.21807 -825.21807 0.48825619 0.29189474 0.5018043 0.67106953 -825.21807 0 1739500 -825.21807 -825.21807 0.18258584 0.33397073 0.21362493 0.00016185738 -825.21807 0 1739600 -825.21807 -825.21807 0.22633222 0.24438304 0.31753973 0.1170739 -825.21807 0 1739700 -825.21807 -825.21807 -0.27023782 -0.15220286 -0.39153056 -0.26698004 -825.21807 0 1739800 -825.21807 -825.21807 -0.0061768194 -0.031521579 -0.0024256906 0.015416811 -825.21807 0 1739900 -825.21807 -825.21807 -0.0007069081 -0.0017017191 0.0060617588 -0.006480764 -825.21807 0 1740000 -825.21807 -825.21807 0.00014519329 0.00016787126 0.000163713 0.0001039956 -825.21807 0 1740100 -825.21807 -825.21807 -4.9923773e-07 -4.9419844e-07 -4.3438091e-07 -5.6913384e-07 -825.21807 0 1740160 -825.21807 -825.21807 1.1977641e-08 2.9087964e-08 -1.5282912e-08 2.2127869e-08 -825.21807 0 Loop time of 1.84306 on 1 procs for 1245 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 = -825.161616515 -825.218072221 -825.218072221 Force two-norm initial, final = 9.16656 4.88512e-11 Force max component initial, final = 8.83303 3.42309e-11 Final line search alpha, max atom move = 1 3.42309e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4373 | 1.4373 | 1.4373 | 0.0 | 77.98 Neigh | 0.18289 | 0.18289 | 0.18289 | 0.0 | 9.92 Comm | 0.067645 | 0.067645 | 0.067645 | 0.0 | 3.67 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.06 Other | | 0.154 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 199 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740160 -824.75086 -824.75086 2090.1731 -390.23235 158.52194 6502.2297 -824.75086 0 1740200 -824.79108 -824.79108 98.699827 -23.45598 443.93501 -124.37954 -824.79108 0 1740300 -824.79368 -824.79368 3.5700732 -2.1787502 13.554448 -0.66547795 -824.79368 0 1740400 -824.79392 -824.79392 3.0888542 15.37439 -11.384874 5.2770472 -824.79392 0 1740500 -824.79393 -824.79393 -1.3581403 -0.63811567 -0.79227499 -2.6440303 -824.79393 0 1740600 -824.79393 -824.79393 0.062709911 0.013064007 0.036301191 0.13876453 -824.79393 0 1740700 -824.79393 -824.79393 0.015543691 0.013424185 0.054984169 -0.021777281 -824.79393 0 1740800 -824.79393 -824.79393 0.033336674 0.1094071 0.0078078067 -0.017204886 -824.79393 0 1740856 -824.79393 -824.79393 0.03319904 0.077975964 -0.088426782 0.11004794 -824.79393 0 Loop time of 1.0888 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.75085697 -824.793926851 -824.793926851 Force two-norm initial, final = 7.94563 0.000225846 Force max component initial, final = 7.65125 0.000129493 Final line search alpha, max atom move = 1 0.000129493 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78244 | 0.78244 | 0.78244 | 0.0 | 71.86 Neigh | 0.17599 | 0.17599 | 0.17599 | 0.0 | 16.16 Comm | 0.042805 | 0.042805 | 0.042805 | 0.0 | 3.93 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.06 Other | | 0.08681 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 190 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740856 -824.40709 -824.40709 1747.1875 -396.74193 133.1721 5505.1323 -824.40709 0 1740900 -824.43676 -824.43676 -34.026421 -25.802807 -73.143152 -3.1333054 -824.43676 0 1741000 -824.43813 -824.43813 -19.863794 15.177416 -80.384158 5.6153584 -824.43813 0 1741100 -824.43818 -824.43818 4.8938798 -1.5381626 8.6347919 7.58501 -824.43818 0 1741200 -824.43818 -824.43818 1.5216249 -0.33139583 4.1135974 0.78267318 -824.43818 0 1741300 -824.43819 -824.43819 0.010914362 0.60755475 0.92254639 -1.4973581 -824.43819 0 1741400 -824.43819 -824.43819 0.011924942 0.041656373 -0.16535406 0.15947251 -824.43819 0 1741500 -824.43819 -824.43819 -0.0036686619 -0.0014164252 0.0065249597 -0.01611452 -824.43819 0 1741600 -824.43819 -824.43819 -0.0011047955 -0.0019641246 -0.0018261387 0.00047587691 -824.43819 0 1741700 -824.43819 -824.43819 -4.6693057e-06 5.1612233e-05 1.836648e-05 -8.398663e-05 -824.43819 0 1741793 -824.43819 -824.43819 8.6377948e-07 9.2045771e-07 9.1383877e-07 7.5704196e-07 -824.43819 0 Loop time of 1.3828 on 1 procs for 937 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 = -824.407088858 -824.438185189 -824.438185189 Force two-norm initial, final = 6.72987 2.34313e-09 Force max component initial, final = 6.4809 1.08408e-09 Final line search alpha, max atom move = 1 1.08408e-09 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0441 | 1.0441 | 1.0441 | 0.0 | 75.50 Neigh | 0.16891 | 0.16891 | 0.16891 | 0.0 | 12.22 Comm | 0.052932 | 0.052932 | 0.052932 | 0.0 | 3.83 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.06 Other | | 0.1159 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 184 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741793 -824.12875 -824.12875 1384.3356 -397.67789 96.022597 4454.6621 -824.12875 0 1741800 -824.14235 -824.14235 349.1748 294.16755 259.48208 493.87476 -824.14235 0 1741900 -824.14937 -824.14937 -14.23014 -186.23691 80.690303 62.856182 -824.14937 0 1742000 -824.1495 -824.1495 10.076262 -11.564752 41.843637 -0.050097061 -824.1495 0 1742100 -824.14951 -824.14951 0.050603081 0.57413927 -0.67882881 0.25649878 -824.14951 0 1742200 -824.14951 -824.14951 -1.1344261 -1.6104932 -1.5629465 -0.22983859 -824.14951 0 1742300 -824.14951 -824.14951 0.027922636 0.16206534 0.28093412 -0.35923155 -824.14951 0 1742400 -824.14951 -824.14951 0.1773177 0.044870366 0.12261395 0.36446879 -824.14951 0 1742500 -824.14951 -824.14951 -0.079910317 -0.21323684 0.23687136 -0.26336547 -824.14951 0 1742600 -824.14951 -824.14951 -0.012060745 -0.022925519 0.04266133 -0.055918044 -824.14951 0 1742700 -824.14951 -824.14951 0.00086369351 -0.014772511 -0.0071961414 0.024559733 -824.14951 0 1742800 -824.14951 -824.14951 0.0089857752 0.0092307917 0.0074850274 0.010241507 -824.14951 0 1742900 -824.14951 -824.14951 0.00080399943 0.0029269319 0.0044500644 -0.0049649981 -824.14951 0 1742963 -824.14951 -824.14951 -0.00044034089 -0.00070064618 -0.00033678868 -0.00028358781 -824.14951 0 Loop time of 1.66274 on 1 procs for 1170 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 = -824.128752584 -824.149509564 -824.149509564 Force two-norm initial, final = 5.45326 1.57652e-06 Force max component initial, final = 5.24631 8.25457e-07 Final line search alpha, max atom move = 1 8.25457e-07 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3028 | 1.3028 | 1.3028 | 0.0 | 78.35 Neigh | 0.15327 | 0.15327 | 0.15327 | 0.0 | 9.22 Comm | 0.060502 | 0.060502 | 0.060502 | 0.0 | 3.64 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.06 Other | | 0.1449 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742963 -823.9132 -823.9132 1072.3833 -334.29577 85.471659 3465.9742 -823.9132 0 1743000 -823.92501 -823.92501 -368.62524 -629.39898 -3.8629567 -472.61379 -823.92501 0 1743100 -823.92586 -823.92586 -11.16379 12.776731 -37.812602 -8.4554978 -823.92586 0 1743200 -823.92588 -823.92588 0.6657148 2.3238283 1.8491854 -2.1758693 -823.92588 0 1743300 -823.92588 -823.92588 -1.5461078 -1.7241962 -1.2023276 -1.7117995 -823.92588 0 1743400 -823.92588 -823.92588 0.070592631 0.56945406 0.11828549 -0.47596165 -823.92588 0 1743500 -823.92588 -823.92588 0.10891885 0.82056536 0.048053825 -0.54186264 -823.92588 0 1743600 -823.92588 -823.92588 -0.024657372 -0.023437275 -0.061007844 0.010473001 -823.92588 0 1743700 -823.92588 -823.92588 -0.0061500587 -0.0063439878 -0.0067171338 -0.0053890545 -823.92588 0 1743800 -823.92588 -823.92588 -3.2922077e-05 -9.3916843e-05 6.6565284e-05 -7.1414672e-05 -823.92588 0 1743900 -823.92588 -823.92588 -1.7445052e-07 -1.589241e-06 1.2449181e-06 -1.7902872e-07 -823.92588 0 1744000 -823.92588 -823.92588 -6.5167353e-08 -4.4751462e-08 3.4478668e-08 -1.8522926e-07 -823.92588 0 1744080 -823.92588 -823.92588 1.1143804e-08 2.2191878e-08 7.2694363e-09 3.9700985e-09 -823.92588 0 Loop time of 1.60273 on 1 procs for 1117 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 = -823.913201136 -823.925884308 -823.925884308 Force two-norm initial, final = 4.24441 3.89351e-11 Force max component initial, final = 4.08324 2.61516e-11 Final line search alpha, max atom move = 1 2.61516e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2529 | 1.2529 | 1.2529 | 0.0 | 78.17 Neigh | 0.15115 | 0.15115 | 0.15115 | 0.0 | 9.43 Comm | 0.05874 | 0.05874 | 0.05874 | 0.0 | 3.66 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.01 Modify | 0.00095963 | 0.00095963 | 0.00095963 | 0.0 | 0.06 Other | | 0.1388 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 166 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 : 1744080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744080 -823.75826 -823.75826 790.6989 -212.66056 79.489495 2505.2678 -823.75826 0 1744100 -823.76413 -823.76413 -65.573362 -140.54674 -16.113537 -40.059809 -823.76413 0 1744200 -823.76488 -823.76488 -39.727979 -52.121701 -35.148393 -31.913842 -823.76488 0 1744300 -823.76495 -823.76495 -0.76410792 -2.424538 0.048095877 0.084118357 -823.76495 0 1744400 -823.76495 -823.76495 -3.3100938 0.8177593 -8.6128786 -2.1351621 -823.76495 0 1744500 -823.76495 -823.76495 0.098305094 -0.096698184 0.40342579 -0.01181232 -823.76495 0 1744600 -823.76495 -823.76495 0.04719108 0.092898708 -0.026694207 0.075368738 -823.76495 0 1744700 -823.76495 -823.76495 0.021005295 -0.024665136 0.028624753 0.059056266 -823.76495 0 1744800 -823.76495 -823.76495 0.035965476 0.06062439 0.0067120733 0.040559966 -823.76495 0 1744900 -823.76495 -823.76495 1.7598321e-06 -4.816417e-06 2.9480456e-06 7.1478677e-06 -823.76495 0 1745000 -823.76495 -823.76495 -2.6011055e-09 -2.1270748e-08 3.4001434e-08 -2.0534003e-08 -823.76495 0 1745072 -823.76495 -823.76495 1.2118705e-08 -9.8019213e-09 -3.2508284e-09 4.9408864e-08 -823.76495 0 Loop time of 1.43088 on 1 procs for 992 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 = -823.758260612 -823.764948979 -823.764948979 Force two-norm initial, final = 3.06424 7.00255e-11 Force max component initial, final = 2.9522 5.82236e-11 Final line search alpha, max atom move = 1 5.82236e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1152 | 1.1152 | 1.1152 | 0.0 | 77.94 Neigh | 0.14038 | 0.14038 | 0.14038 | 0.0 | 9.81 Comm | 0.051942 | 0.051942 | 0.051942 | 0.0 | 3.63 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.06 Other | | 0.1223 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745072 -823.66165 -823.66165 476.99445 -163.24443 41.200601 1553.0272 -823.66165 0 1745100 -823.66401 -823.66401 -23.727753 -30.185667 -1.995082 -39.002509 -823.66401 0 1745200 -823.66425 -823.66425 10.245665 10.14476 11.127956 9.4642798 -823.66425 0 1745300 -823.66426 -823.66426 -0.309144 -1.4155493 -0.25313676 0.74125401 -823.66426 0 1745400 -823.66426 -823.66426 0.15198795 0.13664988 0.16790606 0.1514079 -823.66426 0 1745454 -823.66426 -823.66426 -0.015952749 -0.0068760431 0.031534988 -0.072517193 -823.66426 0 Loop time of 0.620371 on 1 procs for 382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.661650853 -823.664261752 -823.664261752 Force two-norm initial, final = 1.90244 0.000104756 Force max component initial, final = 1.83044 8.54707e-05 Final line search alpha, max atom move = 1 8.54707e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42606 | 0.42606 | 0.42606 | 0.0 | 68.68 Neigh | 0.12133 | 0.12133 | 0.12133 | 0.0 | 19.56 Comm | 0.024189 | 0.024189 | 0.024189 | 0.0 | 3.90 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.05 Other | | 0.04841 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 132 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745454 -823.62244 -823.62244 208.12004 -35.874171 17.405704 642.82857 -823.62244 0 1745500 -823.62287 -823.62287 -13.379742 -13.090818 -13.267628 -13.780781 -823.62287 0 1745600 -823.62289 -823.62289 -6.5814535 4.1727775 -4.1856366 -19.731501 -823.62289 0 1745700 -823.62289 -823.62289 -1.5539714 -0.97842097 -0.90052013 -2.7829731 -823.62289 0 1745800 -823.62289 -823.62289 -0.25928563 -0.36003424 0.55371657 -0.97153922 -823.62289 0 1745900 -823.62289 -823.62289 0.041337164 0.097286752 0.017528397 0.0091963431 -823.62289 0 1746000 -823.62289 -823.62289 -0.017222156 -0.01899182 -0.032488903 -0.00018574608 -823.62289 0 1746100 -823.62289 -823.62289 0.0036693103 0.0046276718 0.010775094 -0.0043948352 -823.62289 0 1746200 -823.62289 -823.62289 0.00021771237 0.0013253212 -0.00084673614 0.00017455206 -823.62289 0 1746296 -823.62289 -823.62289 3.8454364e-07 4.0977908e-07 3.8732403e-07 3.5652782e-07 -823.62289 0 Loop time of 1.17373 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.622439275 -823.622889477 -823.622889477 Force two-norm initial, final = 0.784098 1.24126e-09 Force max component initial, final = 0.757745 4.8306e-10 Final line search alpha, max atom move = 1 4.8306e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92499 | 0.92499 | 0.92499 | 0.0 | 78.81 Neigh | 0.099759 | 0.099759 | 0.099759 | 0.0 | 8.50 Comm | 0.043429 | 0.043429 | 0.043429 | 0.0 | 3.70 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.06 Other | | 0.1046 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746296 -823.64024 -823.64024 -68.933344 49.468596 -5.9460639 -250.32256 -823.64024 0 1746300 -823.64028 -823.64028 142.56706 152.31272 267.53743 7.8510192 -823.64028 0 1746400 -823.64031 -823.64031 0.65527337 1.21776 -0.34534034 1.0934004 -823.64031 0 1746500 -823.64031 -823.64031 0.12885107 -0.061602779 0.17244359 0.27571241 -823.64031 0 1746587 -823.64031 -823.64031 -0.073282852 -0.15964248 0.0037956571 -0.064001732 -823.64031 0 Loop time of 0.419228 on 1 procs for 291 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 = -823.640240802 -823.640312636 -823.640312636 Force two-norm initial, final = 0.31089 0.00021769 Force max component initial, final = 0.295087 0.000188187 Final line search alpha, max atom move = 1 0.000188187 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32155 | 0.32155 | 0.32155 | 0.0 | 76.70 Neigh | 0.045298 | 0.045298 | 0.045298 | 0.0 | 10.81 Comm | 0.015645 | 0.015645 | 0.015645 | 0.0 | 3.73 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.06 Other | | 0.03642 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 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 : 1746587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746587 -823.71493 -823.71493 -338.82661 99.755046 2.4293994 -1118.6643 -823.71493 0 1746600 -823.71609 -823.71609 -41.664977 -17.477899 -28.866386 -78.650648 -823.71609 0 1746700 -823.71638 -823.71638 -0.66858695 -3.0603845 -5.397381 6.4520047 -823.71638 0 1746800 -823.71638 -823.71638 0.23529744 -0.32031699 0.1105787 0.91563061 -823.71638 0 1746900 -823.71638 -823.71638 -0.47168505 -0.80011753 -0.32432946 -0.29060817 -823.71638 0 1747000 -823.71638 -823.71638 0.030466241 0.31796685 -0.055795896 -0.17077223 -823.71638 0 1747100 -823.71638 -823.71638 -0.036521745 0.067381719 -0.21613412 0.039187165 -823.71638 0 1747200 -823.71638 -823.71638 0.0036965153 0.0015923068 0.0053664234 0.0041308158 -823.71638 0 1747300 -823.71638 -823.71638 -0.0004192438 -0.00045252771 -0.00036707862 -0.00043812505 -823.71638 0 1747400 -823.71638 -823.71638 -1.8667276e-06 -1.7701102e-06 -1.4803306e-06 -2.349742e-06 -823.71638 0 1747456 -823.71638 -823.71638 1.6238126e-08 2.35412e-08 1.5528514e-08 9.6446637e-09 -823.71638 0 Loop time of 1.19709 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 = -823.714932339 -823.716378655 -823.716378655 Force two-norm initial, final = 1.36821 4.63894e-11 Force max component initial, final = 1.31869 2.77478e-11 Final line search alpha, max atom move = 1 2.77478e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95962 | 0.95962 | 0.95962 | 0.0 | 80.16 Neigh | 0.086241 | 0.086241 | 0.086241 | 0.0 | 7.20 Comm | 0.043415 | 0.043415 | 0.043415 | 0.0 | 3.63 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.06 Other | | 0.1069 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59392 ave 59392 max 59392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59392 Ave neighs/atom = 512 Neighbor list builds = 95 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 : 1747456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747456 -823.84761 -823.84761 -587.29554 210.9484 -14.269771 -1958.5653 -823.84761 0 1747500 -823.85187 -823.85187 -73.001797 -66.812312 -81.063546 -71.129533 -823.85187 0 1747600 -823.85211 -823.85211 1.8177267 4.1271892 1.492574 -0.16658325 -823.85211 0 1747700 -823.85211 -823.85211 -1.5323859 -6.6360006 2.7325485 -0.69370557 -823.85211 0 1747800 -823.85211 -823.85211 -0.010283565 -0.0088971612 0.024588489 -0.046542022 -823.85211 0 1747900 -823.85211 -823.85211 -0.002069663 -0.0090501492 0.0022986879 0.00054247236 -823.85211 0 1748000 -823.85211 -823.85211 -6.1304533e-06 -0.00020511436 0.0001341431 5.2579892e-05 -823.85211 0 1748100 -823.85211 -823.85211 -1.6697159e-05 -5.3421706e-05 -1.3970215e-05 1.7300444e-05 -823.85211 0 1748200 -823.85211 -823.85211 1.6558997e-07 1.2930727e-07 2.3854557e-08 3.4360807e-07 -823.85211 0 1748300 -823.85211 -823.85211 -8.0830391e-09 -1.2553705e-08 2.1192983e-08 -3.2888395e-08 -823.85211 0 1748324 -823.85211 -823.85211 2.8997927e-08 3.0704674e-08 3.3771139e-08 2.2517968e-08 -823.85211 0 Loop time of 1.20983 on 1 procs for 868 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 = -823.847613474 -823.852112598 -823.852112598 Force two-norm initial, final = 2.39992 6.8874e-11 Force max component initial, final = 2.30856 3.98003e-11 Final line search alpha, max atom move = 1 3.98003e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95431 | 0.95431 | 0.95431 | 0.0 | 78.88 Neigh | 0.10314 | 0.10314 | 0.10314 | 0.0 | 8.53 Comm | 0.044437 | 0.044437 | 0.044437 | 0.0 | 3.67 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.107 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748324 -824.03998 -824.03998 -890.07547 225.4272 -86.572341 -2809.0813 -824.03998 0 1748400 -824.04918 -824.04918 2.2218429 -18.096723 20.395555 4.3666965 -824.04918 0 1748500 -824.04935 -824.04935 -3.2517224 8.0408972 -8.9686538 -8.8274106 -824.04935 0 1748600 -824.04936 -824.04936 0.39898425 -1.6749405 0.79931693 2.0725763 -824.04936 0 1748700 -824.04936 -824.04936 0.18569935 -0.68201441 0.57656449 0.66254795 -824.04936 0 1748800 -824.04936 -824.04936 -0.087316742 0.27247782 -0.2148962 -0.31953185 -824.04936 0 1748900 -824.04936 -824.04936 -0.097511369 -0.072131316 -0.087352811 -0.13304998 -824.04936 0 1749000 -824.04936 -824.04936 -0.00014124296 -0.00057862587 0.0013725346 -0.0012176376 -824.04936 0 1749100 -824.04936 -824.04936 -1.3102852e-07 -1.6204194e-07 -2.6919359e-07 3.814996e-08 -824.04936 0 1749137 -824.04936 -824.04936 2.096208e-08 2.5469316e-08 2.2545384e-08 1.4871539e-08 -824.04936 0 Loop time of 1.18897 on 1 procs for 813 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 = -824.039976778 -824.049356347 -824.049356347 Force two-norm initial, final = 3.43437 5.88227e-11 Force max component initial, final = 3.31054 3.00084e-11 Final line search alpha, max atom move = 1 3.00084e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89407 | 0.89407 | 0.89407 | 0.0 | 75.20 Neigh | 0.14894 | 0.14894 | 0.14894 | 0.0 | 12.53 Comm | 0.044673 | 0.044673 | 0.044673 | 0.0 | 3.76 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.06 Other | | 0.1004 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749137 -824.29431 -824.29431 -1139.9973 292.15481 -91.488288 -3620.6584 -824.29431 0 1749200 -824.30987 -824.30987 56.706254 -7.0088573 90.289978 86.83764 -824.30987 0 1749300 -824.31021 -824.31021 -5.2008707 -26.064271 17.586043 -7.1243835 -824.31021 0 1749400 -824.31022 -824.31022 -3.5082605 -2.7207828 -13.276463 5.4724645 -824.31022 0 1749500 -824.31022 -824.31022 -1.0726913 -1.6778926 -0.29220445 -1.2479769 -824.31022 0 1749600 -824.31022 -824.31022 -0.10565901 -0.10646852 0.05645355 -0.26696207 -824.31022 0 1749700 -824.31022 -824.31022 0.02915315 0.0038907282 0.030881078 0.052687644 -824.31022 0 1749800 -824.31022 -824.31022 -0.031794787 -0.0031987568 -0.054592009 -0.037593595 -824.31022 0 1749900 -824.31022 -824.31022 -0.0022877739 0.0017604392 -0.0076065942 -0.0010171668 -824.31022 0 1750000 -824.31022 -824.31022 -1.2849164e-05 -6.7474664e-06 -1.7145182e-05 -1.4654844e-05 -824.31022 0 1750015 -824.31022 -824.31022 -1.0756206e-06 -1.4184519e-06 -7.8483679e-07 -1.023573e-06 -824.31022 0 Loop time of 1.28283 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 = -824.294305809 -824.310222014 -824.310222014 Force two-norm initial, final = 4.42672 3.0535e-09 Force max component initial, final = 4.266 1.67072e-09 Final line search alpha, max atom move = 1 1.67072e-09 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9656 | 0.9656 | 0.9656 | 0.0 | 75.27 Neigh | 0.15939 | 0.15939 | 0.15939 | 0.0 | 12.42 Comm | 0.048334 | 0.048334 | 0.048334 | 0.0 | 3.77 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.06 Other | | 0.1086 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 175 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750015 -824.61307 -824.61307 -1410.4379 313.02134 -125.94424 -4418.3909 -824.61307 0 1750100 -824.63683 -824.63683 -153.29113 -28.520374 -133.51797 -297.83506 -824.63683 0 1750200 -824.63725 -824.63725 7.2030838 11.577806 1.3662222 8.6652235 -824.63725 0 1750300 -824.63726 -824.63726 8.1236447 0.70197745 15.253851 8.4151058 -824.63726 0 1750400 -824.63726 -824.63726 1.5939447 0.60355379 3.4732602 0.70502003 -824.63726 0 1750500 -824.63726 -824.63726 0.48498197 0.7759854 0.23880468 0.44015583 -824.63726 0 1750600 -824.63726 -824.63726 0.10354798 0.19906085 0.13433921 -0.022756113 -824.63726 0 1750700 -824.63726 -824.63726 0.007059453 0.032097459 0.02659041 -0.03750951 -824.63726 0 1750800 -824.63726 -824.63726 0.00011630813 -0.00038311585 0.0003245768 0.00040746344 -824.63726 0 1750900 -824.63726 -824.63726 0.00010333257 -0.00014413426 0.00036134816 9.2783813e-05 -824.63726 0 1751000 -824.63726 -824.63726 -3.6614153e-08 1.1875689e-07 -1.1510437e-07 -1.1349497e-07 -824.63726 0 1751090 -824.63726 -824.63726 -2.7486104e-09 2.7067453e-07 7.9909591e-08 -3.5882996e-07 -824.63726 0 Loop time of 1.51197 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.613074356 -824.637262768 -824.637262768 Force two-norm initial, final = 5.39928 5.39763e-10 Force max component initial, final = 5.20435 4.2266e-10 Final line search alpha, max atom move = 1 4.2266e-10 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 78.29 Neigh | 0.13914 | 0.13914 | 0.13914 | 0.0 | 9.20 Comm | 0.055687 | 0.055687 | 0.055687 | 0.0 | 3.68 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.06 Other | | 0.1323 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751090 -824.99858 -824.99858 -1641.4402 336.8461 -122.08444 -5139.0824 -824.99858 0 1751100 -825.02403 -825.02403 -2269.4775 -3907.8935 -2187.7325 -712.80666 -825.02403 0 1751200 -825.03185 -825.03185 6.6913548 -27.575304 -7.6063374 55.255706 -825.03185 0 1751300 -825.03228 -825.03228 -5.7971797 -26.279939 -12.007961 20.896361 -825.03228 0 1751400 -825.0323 -825.0323 -7.6211618 -4.2150569 -4.6964615 -13.951967 -825.0323 0 1751500 -825.03231 -825.03231 0.67712527 1.075967 0.18249228 0.77291654 -825.03231 0 1751600 -825.03231 -825.03231 -0.38612378 0.32738641 -2.8551699 1.3694121 -825.03231 0 1751700 -825.03231 -825.03231 -0.17871271 -0.39275485 -0.060931982 -0.082451286 -825.03231 0 1751800 -825.03231 -825.03231 -0.013136916 -0.013264678 -0.012139198 -0.014006872 -825.03231 0 1751900 -825.03231 -825.03231 2.9686964e-05 -2.2529706e-05 5.6651365e-06 0.00010592546 -825.03231 0 1751950 -825.03231 -825.03231 2.3444829e-06 2.3809032e-06 1.8762362e-06 2.7763095e-06 -825.03231 0 Loop time of 1.32362 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.998576554 -825.032305882 -825.032305882 Force two-norm initial, final = 6.28093 6.23093e-09 Force max component initial, final = 6.05101 3.26899e-09 Final line search alpha, max atom move = 1 3.26899e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94615 | 0.94615 | 0.94615 | 0.0 | 71.48 Neigh | 0.21746 | 0.21746 | 0.21746 | 0.0 | 16.43 Comm | 0.051436 | 0.051436 | 0.051436 | 0.0 | 3.89 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.1076 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 238 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751950 -825.4506 -825.4506 -1903.2343 276.15025 -132.48521 -5853.3679 -825.4506 0 1752000 -825.49357 -825.49357 -301.33235 -331.7442 -117.61851 -454.63432 -825.49357 0 1752100 -825.49514 -825.49514 0.76819426 2.1510484 -3.7878542 3.9413885 -825.49514 0 1752200 -825.49516 -825.49516 7.1119546 10.819042 1.9666398 8.5501819 -825.49516 0 1752300 -825.49516 -825.49516 0.87286246 1.2582983 0.82199217 0.53829696 -825.49516 0 1752400 -825.49516 -825.49516 0.037167327 -0.011352616 0.024596977 0.098257621 -825.49516 0 1752500 -825.49516 -825.49516 0.068808845 -0.12866836 0.085932887 0.24916201 -825.49516 0 1752600 -825.49516 -825.49516 0.0073594285 -0.019563887 0.0102223 0.031419872 -825.49516 0 1752700 -825.49516 -825.49516 0.0018986129 0.0015594305 0.01436751 -0.010231102 -825.49516 0 1752800 -825.49516 -825.49516 0.0026284557 0.0085222178 0.0045185703 -0.005155421 -825.49516 0 1752900 -825.49516 -825.49516 0.00016550467 0.0005631377 0.000523257 -0.0005898807 -825.49516 0 1753000 -825.49516 -825.49516 2.2263987e-05 0.00055340764 0.00060100585 -0.0010876215 -825.49516 0 1753100 -825.49516 -825.49516 6.148157e-08 -2.3149935e-08 2.477281e-07 -4.0133452e-08 -825.49516 0 1753122 -825.49516 -825.49516 -6.3271446e-08 -2.216239e-09 -1.2257919e-07 -6.5018909e-08 -825.49516 0 Loop time of 1.65119 on 1 procs for 1172 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 = -825.450600567 -825.495160485 -825.495160485 Force two-norm initial, final = 7.14653 1.72924e-10 Force max component initial, final = 6.88909 1.44206e-10 Final line search alpha, max atom move = 1 1.44206e-10 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2942 | 1.2942 | 1.2942 | 0.0 | 78.38 Neigh | 0.14782 | 0.14782 | 0.14782 | 0.0 | 8.95 Comm | 0.061264 | 0.061264 | 0.061264 | 0.0 | 3.71 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.06 Other | | 0.1467 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59485 ave 59485 max 59485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59485 Ave neighs/atom = 512.802 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753122 -825.96581 -825.96581 -2107.5416 217.67712 -97.637388 -6442.6644 -825.96581 0 1753200 -826.01987 -826.01987 144.05661 351.35852 -100.3119 181.1232 -826.01987 0 1753300 -826.0208 -826.0208 -9.5080954 -9.5128662 -2.3178345 -16.693586 -826.0208 0 1753400 -826.02082 -826.02082 10.74249 8.8778178 17.347238 6.0024151 -826.02082 0 1753500 -826.02082 -826.02082 -0.44812871 -1.6743661 2.2570095 -1.9270296 -826.02082 0 1753600 -826.02082 -826.02082 1.545841 3.1403956 0.20040208 1.2967254 -826.02082 0 1753700 -826.02082 -826.02082 -0.47266085 1.0284977 -1.3116331 -1.1348471 -826.02082 0 1753800 -826.02082 -826.02082 -0.33576652 -1.2495501 -0.33841066 0.58066117 -826.02082 0 1753900 -826.02082 -826.02082 -6.0877565e-05 -0.014957963 -0.00095465579 0.015729986 -826.02082 0 1754000 -826.02082 -826.02082 -0.00095858435 0.0099180082 -0.0036919415 -0.0091018198 -826.02082 0 1754045 -826.02082 -826.02082 0.00018149755 0.0005380433 -0.0012200603 0.0012265096 -826.02082 0 Loop time of 1.38892 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.965807935 -826.020822784 -826.020822784 Force two-norm initial, final = 7.86195 2.17935e-06 Force max component initial, final = 7.57893 1.44288e-06 Final line search alpha, max atom move = 1 1.44288e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0259 | 1.0259 | 1.0259 | 0.0 | 73.86 Neigh | 0.19402 | 0.19402 | 0.19402 | 0.0 | 13.97 Comm | 0.052744 | 0.052744 | 0.052744 | 0.0 | 3.80 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.06 Other | | 0.1153 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 212 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754045 -826.53135 -826.53135 -2239.868 114.06313 -65.09574 -6768.5714 -826.53135 0 1754100 -826.59135 -826.59135 -264.50157 -711.91962 425.25027 -506.83538 -826.59135 0 1754200 -826.59345 -826.59345 -5.9382065 -23.14048 1.0661184 4.2597422 -826.59345 0 1754300 -826.5937 -826.5937 7.6480605 4.1883932 12.344291 6.4114978 -826.5937 0 1754400 -826.5937 -826.5937 -0.32049734 -0.26213521 -0.21919396 -0.48016285 -826.5937 0 1754500 -826.5937 -826.5937 -0.10757157 -0.02410502 -0.18177744 -0.11683224 -826.5937 0 1754538 -826.5937 -826.5937 -0.069746236 0.010991208 -0.14348207 -0.076747846 -826.5937 0 Loop time of 0.796887 on 1 procs for 493 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 = -826.531349334 -826.593701368 -826.593701368 Force two-norm initial, final = 8.26279 0.000306913 Force max component initial, final = 7.95807 0.000168615 Final line search alpha, max atom move = 1 0.000168615 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54226 | 0.54226 | 0.54226 | 0.0 | 68.05 Neigh | 0.16139 | 0.16139 | 0.16139 | 0.0 | 20.25 Comm | 0.031202 | 0.031202 | 0.031202 | 0.0 | 3.92 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.05 Other | | 0.06151 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 178 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 : 1754538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754538 -827.11997 -827.11997 -2280.5284 -71.517455 13.573931 -6783.6416 -827.11997 0 1754600 -827.1819 -827.1819 -571.07954 -403.75927 -730.60486 -578.87449 -827.1819 0 1754700 -827.18363 -827.18363 -15.894911 17.028239 -14.214076 -50.498897 -827.18363 0 1754800 -827.18366 -827.18366 5.5911342 5.1752144 4.3257001 7.2724879 -827.18366 0 1754900 -827.18367 -827.18367 1.3415406 1.6390123 1.0330527 1.3525569 -827.18367 0 1755000 -827.18367 -827.18367 0.48738417 2.2443302 0.65934531 -1.441523 -827.18367 0 1755100 -827.18367 -827.18367 -0.013340308 0.014114665 0.059903224 -0.11403881 -827.18367 0 1755200 -827.18367 -827.18367 0.080267505 0.16928238 0.10576692 -0.034246784 -827.18367 0 1755300 -827.18367 -827.18367 -0.0036261943 0.0055142782 -0.0044369767 -0.011955884 -827.18367 0 1755400 -827.18367 -827.18367 3.2054343e-06 1.8271676e-05 -3.9708158e-05 3.1052785e-05 -827.18367 0 1755500 -827.18367 -827.18367 -7.7867441e-09 -8.03773e-09 -2.7433325e-08 1.2110822e-08 -827.18367 0 1755513 -827.18367 -827.18367 2.189922e-08 1.8096748e-08 2.5260138e-08 2.2340774e-08 -827.18367 0 Loop time of 1.39541 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.119971631 -827.183670326 -827.183670326 Force two-norm initial, final = 8.28488 6.90747e-11 Force max component initial, final = 7.9714 2.96684e-11 Final line search alpha, max atom move = 1 2.96684e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.075 | 1.075 | 1.075 | 0.0 | 77.04 Neigh | 0.14712 | 0.14712 | 0.14712 | 0.0 | 10.54 Comm | 0.051776 | 0.051776 | 0.051776 | 0.0 | 3.71 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.06 Other | | 0.1204 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 162 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755513 -827.68456 -827.68456 -2156.9433 -332.39394 150.16074 -6288.5968 -827.68456 0 1755600 -827.73834 -827.73834 56.894164 31.567327 130.64416 8.4710031 -827.73834 0 1755700 -827.73979 -827.73979 23.833114 0.77255124 37.411739 33.315051 -827.73979 0 1755800 -827.7398 -827.7398 -5.027264 -15.097755 17.618233 -17.60227 -827.7398 0 1755900 -827.73981 -827.73981 0.52792132 0.67822486 1.2287222 -0.32318314 -827.73981 0 1756000 -827.73981 -827.73981 -0.25400666 -0.40225836 -0.29516917 -0.064592467 -827.73981 0 1756100 -827.73981 -827.73981 0.22920653 -0.090279721 -0.27693114 1.0548304 -827.73981 0 1756200 -827.73981 -827.73981 -0.017675932 -0.33433597 0.59748938 -0.3161812 -827.73981 0 1756300 -827.73981 -827.73981 -0.042014955 -0.040062094 -0.053444648 -0.032538124 -827.73981 0 1756400 -827.73981 -827.73981 -0.0016577356 -0.0063519204 0.0030268869 -0.0016481732 -827.73981 0 1756435 -827.73981 -827.73981 -0.0027837865 0.0018504252 -0.0014122015 -0.0087895832 -827.73981 0 Loop time of 1.35345 on 1 procs for 922 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 = -827.684560067 -827.739806503 -827.739806503 Force two-norm initial, final = 7.69546 1.07783e-05 Force max component initial, final = 7.3857 1.03239e-05 Final line search alpha, max atom move = 1 1.03239e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0223 | 1.0223 | 1.0223 | 0.0 | 75.53 Neigh | 0.16532 | 0.16532 | 0.16532 | 0.0 | 12.21 Comm | 0.050408 | 0.050408 | 0.050408 | 0.0 | 3.72 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.06 Other | | 0.1144 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 182 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 : 1756435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756435 -828.1551 -828.1551 -1790.8497 -642.49223 343.79935 -5073.8563 -828.1551 0 1756500 -828.19 -828.19 85.450326 500.49948 -37.581525 -206.56698 -828.19 0 1756600 -828.19082 -828.19082 -19.375447 -90.931912 75.927137 -43.121565 -828.19082 0 1756700 -828.19085 -828.19085 12.049086 18.879729 -3.608043 20.875572 -828.19085 0 1756800 -828.19085 -828.19085 -1.9312148 -6.0010358 3.2243168 -3.0169254 -828.19085 0 1756900 -828.19085 -828.19085 -0.50478965 -0.52818063 -0.41809903 -0.56808929 -828.19085 0 1756960 -828.19085 -828.19085 0.0016559541 -0.012642229 0.0006660647 0.016944026 -828.19085 0 Loop time of 0.885461 on 1 procs for 525 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 = -828.155097523 -828.190854877 -828.190854877 Force two-norm initial, final = 6.26211 2.72097e-05 Force max component initial, final = 5.95614 1.9892e-05 Final line search alpha, max atom move = 1 1.9892e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58235 | 0.58235 | 0.58235 | 0.0 | 65.77 Neigh | 0.20219 | 0.20219 | 0.20219 | 0.0 | 22.83 Comm | 0.034886 | 0.034886 | 0.034886 | 0.0 | 3.94 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.05 Other | | 0.06549 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 222 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756960 -828.45001 -828.45001 -1090.523 -875.13082 669.36979 -3065.8078 -828.45001 0 1757000 -828.46201 -828.46201 -70.739757 -120.24153 86.465728 -178.44347 -828.46201 0 1757100 -828.4629 -828.4629 -99.696414 -53.661472 -144.32157 -101.1062 -828.4629 0 1757200 -828.46293 -828.46293 -1.0224112 -0.65071156 0.34444365 -2.7609658 -828.46293 0 1757300 -828.46293 -828.46293 -0.90337876 -1.7222821 0.0124526 -1.0003068 -828.46293 0 1757400 -828.46293 -828.46293 0.07382909 0.19975761 0.077902611 -0.056172953 -828.46293 0 1757500 -828.46293 -828.46293 -0.00041078486 0.020086354 -0.018097612 -0.0032210967 -828.46293 0 1757600 -828.46293 -828.46293 -3.144917e-07 -7.6066254e-05 2.7550976e-05 4.7571803e-05 -828.46293 0 1757700 -828.46293 -828.46293 -2.3623463e-07 -1.5662422e-06 -6.6582058e-07 1.5233589e-06 -828.46293 0 1757747 -828.46293 -828.46293 -2.6936512e-07 -1.4054591e-07 -4.2493299e-07 -2.4261646e-07 -828.46293 0 Loop time of 1.15477 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 = -828.450005465 -828.462933196 -828.462933196 Force two-norm initial, final = 3.96869 6.01439e-10 Force max component initial, final = 3.59756 4.98481e-10 Final line search alpha, max atom move = 1 4.98481e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86659 | 0.86659 | 0.86659 | 0.0 | 75.04 Neigh | 0.14649 | 0.14649 | 0.14649 | 0.0 | 12.69 Comm | 0.043319 | 0.043319 | 0.043319 | 0.0 | 3.75 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.06 Other | | 0.09749 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 162 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 : 1757747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757747 -828.51637 -828.51637 -255.50619 -1136.9861 966.26615 -595.79867 -828.51637 0 1757800 -828.51697 -828.51697 0.46890931 12.395166 -15.957089 4.9686508 -828.51697 0 1757900 -828.517 -828.517 0.3647626 -1.7809252 4.7086793 -1.8334663 -828.517 0 1757985 -828.517 -828.517 -0.17973834 -0.43818045 -0.22017725 0.11914267 -828.517 0 Loop time of 0.422729 on 1 procs for 238 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 = -828.51637174 -828.516997243 -828.516997243 Force two-norm initial, final = 1.89622 0.000676731 Force max component initial, final = 1.3339 0.000514115 Final line search alpha, max atom move = 1 0.000514115 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3094 | 0.3094 | 0.3094 | 0.0 | 73.19 Neigh | 0.068846 | 0.068846 | 0.068846 | 0.0 | 16.29 Comm | 0.014615 | 0.014615 | 0.014615 | 0.0 | 3.46 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.05 Other | | 0.02963 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 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 : 1757985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757985 -828.36608 -828.36608 582.1727 -1243.7197 1185.1471 1805.0907 -828.36608 0 1758000 -828.36971 -828.36971 -185.66155 -301.79016 -354.36208 99.16758 -828.36971 0 1758100 -828.37042 -828.37042 -21.652809 -88.330075 30.294201 -6.9225518 -828.37042 0 1758200 -828.37048 -828.37048 -0.62639454 -0.77744682 0.77080585 -1.8725427 -828.37048 0 1758300 -828.37048 -828.37048 -1.3894788 -0.66588896 -3.8833566 0.38080915 -828.37048 0 1758400 -828.37048 -828.37048 -0.069294219 -0.19708923 -0.034478068 0.023684641 -828.37048 0 1758500 -828.37048 -828.37048 -0.026489554 -0.021814647 -0.017687942 -0.039966071 -828.37048 0 1758600 -828.37048 -828.37048 0.00033955252 -0.0069568082 0.0020709991 0.0059044667 -828.37048 0 1758700 -828.37048 -828.37048 -1.3254318e-05 0.00022641648 -0.00026679806 6.1862849e-07 -828.37048 0 1758794 -828.37048 -828.37048 -8.0719113e-09 -6.8574388e-08 4.1795716e-08 2.5629387e-09 -828.37048 0 Loop time of 1.11328 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 = -828.36608304 -828.370481759 -828.370481759 Force two-norm initial, final = 2.99204 1.24554e-10 Force max component initial, final = 2.11761 8.04713e-11 Final line search alpha, max atom move = 1 8.04713e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89394 | 0.89394 | 0.89394 | 0.0 | 80.30 Neigh | 0.076233 | 0.076233 | 0.076233 | 0.0 | 6.85 Comm | 0.040739 | 0.040739 | 0.040739 | 0.0 | 3.66 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.06 Other | | 0.1015 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 1758794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758794 -828.0696 -828.0696 1252.2021 -1171.5319 1300.0256 3628.1127 -828.0696 0 1758800 -828.0803 -828.0803 90.891089 -752.59071 1313.6051 -288.34116 -828.0803 0 1758900 -828.08548 -828.08548 -167.08207 -132.81898 -231.18209 -137.24513 -828.08548 0 1759000 -828.08553 -828.08553 13.797631 27.538952 22.69787 -8.8439299 -828.08553 0 1759100 -828.08554 -828.08554 0.72574538 0.93193028 0.56511277 0.68019308 -828.08554 0 1759200 -828.08554 -828.08554 -0.15562077 0.15511669 -0.067824853 -0.55415415 -828.08554 0 1759300 -828.08554 -828.08554 -0.31316456 -0.5519463 -0.16112831 -0.22641907 -828.08554 0 1759400 -828.08554 -828.08554 -0.029802868 -0.0015922024 -0.041492396 -0.046324007 -828.08554 0 1759500 -828.08554 -828.08554 0.17968867 0.18069691 0.17715436 0.18121473 -828.08554 0 1759560 -828.08554 -828.08554 0.0058084394 0.0027186279 0.0036857333 0.011020957 -828.08554 0 Loop time of 1.17451 on 1 procs for 766 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 = -828.06960023 -828.085536246 -828.085536246 Force two-norm initial, final = 4.89095 1.65966e-05 Force max component initial, final = 4.25672 1.29296e-05 Final line search alpha, max atom move = 1 1.29296e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84954 | 0.84954 | 0.84954 | 0.0 | 72.33 Neigh | 0.18348 | 0.18348 | 0.18348 | 0.0 | 15.62 Comm | 0.044379 | 0.044379 | 0.044379 | 0.0 | 3.78 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.06 Other | | 0.09628 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59694 ave 59694 max 59694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59694 Ave neighs/atom = 514.603 Neighbor list builds = 188 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759560 -828.37805 -828.37805 -1249.6121 -236.69916 -8.8196714 -3503.3174 -828.37805 0 1759600 -828.3936 -828.3936 -170.09129 -570.87545 -4.1153971 64.716977 -828.3936 0 1759700 -828.3948 -828.3948 -54.934261 -73.50811 -65.541246 -25.753426 -828.3948 0 1759800 -828.39481 -828.39481 -3.5733234 -10.258198 -8.1200586 7.6582861 -828.39481 0 1759900 -828.39482 -828.39482 2.6353919 2.256729 0.79290369 4.856543 -828.39482 0 1760000 -828.39482 -828.39482 0.0064061598 -0.11790696 0.090769146 0.046356295 -828.39482 0 1760047 -828.39482 -828.39482 -0.13534672 -0.043426656 -0.16214284 -0.20047066 -828.39482 0 Loop time of 0.811282 on 1 procs for 487 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 = -828.378047616 -828.394816453 -828.394816453 Force two-norm initial, final = 4.29434 0.000308345 Force max component initial, final = 4.11124 0.000235272 Final line search alpha, max atom move = 1 0.000235272 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53983 | 0.53983 | 0.53983 | 0.0 | 66.54 Neigh | 0.1792 | 0.1792 | 0.1792 | 0.0 | 22.09 Comm | 0.031579 | 0.031579 | 0.031579 | 0.0 | 3.89 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.05 Other | | 0.06014 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 198 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760047 -828.05463 -828.05463 1456.8434 -1212.8644 1437.4703 4145.9243 -828.05463 0 1760100 -828.07377 -828.07377 -1156.4305 -1750.3177 -574.50988 -1144.4639 -828.07377 0 1760200 -828.07463 -828.07463 16.046975 12.278295 17.385274 18.477355 -828.07463 0 1760300 -828.07463 -828.07463 -2.4375219 -0.64249509 -1.6198004 -5.0502702 -828.07463 0 1760400 -828.07463 -828.07463 0.22788402 -0.44350032 2.221679 -1.0945266 -828.07463 0 1760500 -828.07463 -828.07463 0.34281088 -0.77689564 1.2386243 0.56670397 -828.07463 0 1760600 -828.07463 -828.07463 -0.17314673 -0.27368786 -0.093688492 -0.15206382 -828.07463 0 1760700 -828.07463 -828.07463 -0.0077547036 -0.0065367838 -0.015384612 -0.0013427151 -828.07463 0 1760800 -828.07463 -828.07463 -0.0047548668 -0.0052943926 -0.0040916678 -0.00487854 -828.07463 0 1760900 -828.07463 -828.07463 -2.1829668e-06 -3.2083999e-06 -8.0246913e-07 -2.5380313e-06 -828.07463 0 1760908 -828.07463 -828.07463 -1.3542086e-09 -2.0827925e-08 1.4376207e-08 2.3890921e-09 -828.07463 0 Loop time of 1.21524 on 1 procs for 861 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 = -828.054627425 -828.074631769 -828.074631769 Force two-norm initial, final = 5.52561 1.73442e-10 Force max component initial, final = 4.86411 3.3579e-11 Final line search alpha, max atom move = 1 3.3579e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95461 | 0.95461 | 0.95461 | 0.0 | 78.55 Neigh | 0.11222 | 0.11222 | 0.11222 | 0.0 | 9.23 Comm | 0.043565 | 0.043565 | 0.043565 | 0.0 | 3.58 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.06 Other | | 0.1039 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 123 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 : 1760908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760908 -827.70663 -827.70663 1557.8507 -1069.5497 1298.5254 4444.5764 -827.70663 0 1761000 -827.72948 -827.72948 -12.152706 -28.239171 -18.616417 10.397472 -827.72948 0 1761100 -827.72964 -827.72964 1.6490076 -0.26736996 0.52335072 4.6910421 -827.72964 0 1761200 -827.72964 -827.72964 -9.7923541 0.1397594 -16.123121 -13.393701 -827.72964 0 1761300 -827.72964 -827.72964 -0.027073982 0.057708931 0.078391183 -0.21732206 -827.72964 0 1761400 -827.72964 -827.72964 0.021954627 0.087346355 0.0093433672 -0.03082584 -827.72964 0 1761500 -827.72964 -827.72964 -0.0083563495 -0.0069768461 -0.0015396675 -0.016552535 -827.72964 0 1761547 -827.72964 -827.72964 -0.00049596191 -0.0069677457 0.0034671501 0.0020127099 -827.72964 0 Loop time of 0.96703 on 1 procs for 639 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 = -827.706626794 -827.729642202 -827.729642202 Force two-norm initial, final = 5.78381 1.00955e-05 Force max component initial, final = 5.21588 8.18048e-06 Final line search alpha, max atom move = 1 8.18048e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70935 | 0.70935 | 0.70935 | 0.0 | 73.35 Neigh | 0.14375 | 0.14375 | 0.14375 | 0.0 | 14.86 Comm | 0.035844 | 0.035844 | 0.035844 | 0.0 | 3.71 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.06 Other | | 0.07741 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 159 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761547 -827.38308 -827.38308 1512.8975 -884.65513 1127.8429 4295.5048 -827.38308 0 1761600 -827.40323 -827.40323 21.255592 -23.531427 3.3865047 83.911697 -827.40323 0 1761700 -827.40389 -827.40389 -6.2436848 -33.851335 24.70158 -9.5812998 -827.40389 0 1761800 -827.40391 -827.40391 1.5572147 1.7973119 0.22600406 2.6483283 -827.40391 0 1761900 -827.40392 -827.40392 22.075619 38.581595 27.313251 0.33201163 -827.40392 0 1762000 -827.40392 -827.40392 -0.27714683 -0.0009884927 -0.29417313 -0.53627888 -827.40392 0 1762100 -827.40392 -827.40392 0.0094582859 0.011986506 0.15976189 -0.14337354 -827.40392 0 1762200 -827.40392 -827.40392 -0.00074476523 -0.08583314 0.0044114803 0.079187364 -827.40392 0 1762300 -827.40392 -827.40392 0.00071638317 0.0016712115 -0.0030483529 0.0035262908 -827.40392 0 1762393 -827.40392 -827.40392 -2.3979922e-05 -0.00017801781 -9.7183886e-07 0.00010704989 -827.40392 0 Loop time of 1.2284 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 = -827.383077218 -827.403916114 -827.403916114 Force two-norm initial, final = 5.51037 2.4818e-07 Force max component initial, final = 5.0424 2.09053e-07 Final line search alpha, max atom move = 1 2.09053e-07 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94022 | 0.94022 | 0.94022 | 0.0 | 76.54 Neigh | 0.14087 | 0.14087 | 0.14087 | 0.0 | 11.47 Comm | 0.044436 | 0.044436 | 0.044436 | 0.0 | 3.62 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.06 Other | | 0.102 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 156 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 : 1762393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762393 -827.10766 -827.10766 1281.7581 -727.3081 905.2994 3667.2829 -827.10766 0 1762400 -827.11799 -827.11799 306.77315 211.98721 355.49973 352.83251 -827.11799 0 1762500 -827.12283 -827.12283 36.20813 8.2421857 56.686156 43.696049 -827.12283 0 1762600 -827.1231 -827.1231 -0.39020675 28.784327 -12.482839 -17.472109 -827.1231 0 1762700 -827.1231 -827.1231 0.19854196 2.9274631 4.3593786 -6.6912158 -827.1231 0 1762800 -827.1231 -827.1231 0.45479921 -0.57565989 1.8897059 0.050351638 -827.1231 0 1762900 -827.1231 -827.1231 0.076236142 0.057195046 0.1013478 0.070165577 -827.1231 0 1763000 -827.1231 -827.1231 -0.0039654852 -0.013547748 -0.00086961561 0.0025209082 -827.1231 0 1763075 -827.1231 -827.1231 1.7154821e-05 0.00021847019 -4.3861012e-05 -0.00012314472 -827.1231 0 Loop time of 1.06386 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.107656481 -827.123100308 -827.123100308 Force two-norm initial, final = 4.68521 3.36348e-07 Force max component initial, final = 4.30618 2.56614e-07 Final line search alpha, max atom move = 1 2.56614e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75703 | 0.75703 | 0.75703 | 0.0 | 71.16 Neigh | 0.18333 | 0.18333 | 0.18333 | 0.0 | 17.23 Comm | 0.039712 | 0.039712 | 0.039712 | 0.0 | 3.73 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.08306 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 203 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763075 -826.89208 -826.89208 1037.4685 -508.02013 696.66872 2923.757 -826.89208 0 1763100 -826.90084 -826.90084 79.314496 180.31616 -12.335321 69.962649 -826.90084 0 1763200 -826.90165 -826.90165 6.0275929 17.160234 6.7230919 -5.8005473 -826.90165 0 1763300 -826.90181 -826.90181 -0.90047034 0.37064886 -3.2074771 0.13541721 -826.90181 0 1763400 -826.90181 -826.90181 2.3507932 1.4767796 3.2749944 2.3006055 -826.90181 0 1763500 -826.90181 -826.90181 -0.19017238 -0.19685261 -0.1471235 -0.22654102 -826.90181 0 1763600 -826.90181 -826.90181 -0.2586151 -0.23915069 -0.31292287 -0.22377175 -826.90181 0 1763700 -826.90181 -826.90181 -0.1365436 -0.16195483 -0.074132237 -0.17354374 -826.90181 0 1763800 -826.90181 -826.90181 -0.051694619 -0.28239693 0.095325856 0.031987221 -826.90181 0 1763900 -826.90181 -826.90181 0.00061684878 0.0026918375 -0.0026200245 0.0017787334 -826.90181 0 1764000 -826.90181 -826.90181 8.9795434e-05 5.1794053e-05 -0.00023159766 0.00044918991 -826.90181 0 1764100 -826.90181 -826.90181 9.1749556e-06 1.4777499e-05 2.3978309e-06 1.0349537e-05 -826.90181 0 1764179 -826.90181 -826.90181 -4.5608754e-07 -5.6953014e-07 -3.0064364e-07 -4.9808885e-07 -826.90181 0 Loop time of 1.53455 on 1 procs for 1104 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 = -826.892075878 -826.90180732 -826.90180732 Force two-norm initial, final = 3.711 9.76703e-10 Force max component initial, final = 3.43398 6.69088e-10 Final line search alpha, max atom move = 1 6.69088e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2296 | 1.2296 | 1.2296 | 0.0 | 80.13 Neigh | 0.11659 | 0.11659 | 0.11659 | 0.0 | 7.60 Comm | 0.05412 | 0.05412 | 0.05412 | 0.0 | 3.53 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.06 Other | | 0.133 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 129 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 : 1764179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764179 -826.74249 -826.74249 707.55527 -371.93485 472.56003 2022.0406 -826.74249 0 1764200 -826.7467 -826.7467 -92.794755 -279.68527 220.05267 -218.75167 -826.7467 0 1764300 -826.74722 -826.74722 8.9341488 21.722685 2.5074958 2.5722657 -826.74722 0 1764400 -826.74723 -826.74723 3.2210995 2.1536257 3.7082839 3.801389 -826.74723 0 1764500 -826.74724 -826.74724 0.38791655 0.16505734 0.70268532 0.29600697 -826.74724 0 1764600 -826.74724 -826.74724 -0.52653765 -1.1547057 -0.20120821 -0.22369904 -826.74724 0 1764700 -826.74724 -826.74724 -0.05881693 -0.072264307 -0.0057408403 -0.098445642 -826.74724 0 1764800 -826.74724 -826.74724 -0.045645653 -0.0010774573 -0.087902778 -0.047956723 -826.74724 0 1764900 -826.74724 -826.74724 -0.12637306 -0.075067933 -0.23479371 -0.069257528 -826.74724 0 1765000 -826.74724 -826.74724 -0.00013720584 6.7159342e-06 0.00035700605 -0.00077533952 -826.74724 0 1765100 -826.74724 -826.74724 -1.3305019e-06 -2.1903603e-06 -8.649626e-06 6.8484808e-06 -826.74724 0 1765178 -826.74724 -826.74724 -1.5232072e-08 1.2388301e-07 -1.0400058e-07 -6.5578636e-08 -826.74724 0 Loop time of 1.4317 on 1 procs for 999 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 = -826.742488549 -826.747235618 -826.747235618 Force two-norm initial, final = 2.56891 2.65437e-10 Force max component initial, final = 2.3754 1.45558e-10 Final line search alpha, max atom move = 1 1.45558e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1338 | 1.1338 | 1.1338 | 0.0 | 79.19 Neigh | 0.12643 | 0.12643 | 0.12643 | 0.0 | 8.83 Comm | 0.050036 | 0.050036 | 0.050036 | 0.0 | 3.49 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.06 Other | | 0.1203 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59624 ave 59624 max 59624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59624 Ave neighs/atom = 514 Neighbor list builds = 139 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 : 1765178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765178 -826.66131 -826.66131 376.6511 -211.1945 242.02872 1099.1191 -826.66131 0 1765200 -826.66258 -826.66258 -131.99629 9.2491474 -391.96414 -13.27388 -826.66258 0 1765300 -826.66274 -826.66274 -10.922772 -23.788883 -28.507946 19.528513 -826.66274 0 1765400 -826.66274 -826.66274 -2.2938204 -1.1607665 -0.70998675 -5.010708 -826.66274 0 1765500 -826.66274 -826.66274 0.079428311 0.6655309 -0.36889201 -0.058353947 -826.66274 0 1765600 -826.66274 -826.66274 0.48883675 0.70050208 0.11343429 0.65257386 -826.66274 0 1765700 -826.66274 -826.66274 0.019383688 -0.022538637 0.089396558 -0.0087068565 -826.66274 0 1765751 -826.66274 -826.66274 -0.091708255 -0.17365283 -0.055446173 -0.046025763 -826.66274 0 Loop time of 0.850299 on 1 procs for 573 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 = -826.661314425 -826.662742449 -826.662742449 Force two-norm initial, final = 1.3948 0.000361102 Force max component initial, final = 1.29138 0.000204048 Final line search alpha, max atom move = 1 0.000204048 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63462 | 0.63462 | 0.63462 | 0.0 | 74.64 Neigh | 0.1135 | 0.1135 | 0.1135 | 0.0 | 13.35 Comm | 0.031387 | 0.031387 | 0.031387 | 0.0 | 3.69 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.06 Other | | 0.07016 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59600 ave 59600 max 59600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59600 Ave neighs/atom = 513.793 Neighbor list builds = 125 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 : 1765751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765751 -826.64913 -826.64913 62.96438 -32.928055 40.733667 181.08753 -826.64913 0 1765800 -826.64917 -826.64917 2.5529659 -17.301742 3.5222551 21.438385 -826.64917 0 1765900 -826.64917 -826.64917 -5.1577238 -3.9582788 -5.225236 -6.2896568 -826.64917 0 1766000 -826.64917 -826.64917 -0.062796429 0.11745138 -0.14524742 -0.16059324 -826.64917 0 1766100 -826.64917 -826.64917 -0.053960669 -0.025580576 -0.10168866 -0.034612771 -826.64917 0 1766200 -826.64917 -826.64917 -0.0015359189 -0.0081580124 0.0011361954 0.0024140605 -826.64917 0 1766300 -826.64917 -826.64917 -0.00030537127 -0.00041930658 -0.00024429921 -0.00025250801 -826.64917 0 1766400 -826.64917 -826.64917 -1.1375385e-07 -1.3483179e-07 7.9154976e-07 -9.9797953e-07 -826.64917 0 1766500 -826.64917 -826.64917 -2.3795746e-08 -3.2189366e-08 -5.9228119e-09 -3.327506e-08 -826.64917 0 1766508 -826.64917 -826.64917 2.619193e-08 1.6507866e-08 2.4936285e-08 3.7131641e-08 -826.64917 0 Loop time of 1.06997 on 1 procs for 757 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 = -826.64913074 -826.649171037 -826.649171037 Force two-norm initial, final = 0.229884 6.24583e-11 Force max component initial, final = 0.212781 4.36303e-11 Final line search alpha, max atom move = 1 4.36303e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84139 | 0.84139 | 0.84139 | 0.0 | 78.64 Neigh | 0.065268 | 0.065268 | 0.065268 | 0.0 | 6.10 Comm | 0.03656 | 0.03656 | 0.03656 | 0.0 | 3.42 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.06 Other | | 0.1259 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 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 : 1766508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766508 -826.70604 -826.70604 -260.96854 124.24868 -164.46156 -742.69274 -826.70604 0 1766600 -826.70667 -826.70667 -59.40808 -12.845462 -76.558367 -88.820412 -826.70667 0 1766700 -826.70668 -826.70668 -0.49918549 -0.90753991 -0.44936538 -0.14065118 -826.70668 0 1766800 -826.70668 -826.70668 -0.25132153 -0.51889565 0.17917062 -0.41423955 -826.70668 0 1766900 -826.70668 -826.70668 -0.0014162187 0.011375023 -0.010039805 -0.005583874 -826.70668 0 1767000 -826.70668 -826.70668 -0.00010611171 -0.00010434737 -0.00020737073 -6.6170265e-06 -826.70668 0 1767085 -826.70668 -826.70668 1.9276476e-06 4.8675712e-06 1.6221511e-06 -7.0677958e-07 -826.70668 0 Loop time of 0.814317 on 1 procs for 577 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 = -826.706042005 -826.706680076 -826.706680076 Force two-norm initial, final = 0.936624 1.36295e-08 Force max component initial, final = 0.872689 5.71919e-09 Final line search alpha, max atom move = 1 5.71919e-09 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64723 | 0.64723 | 0.64723 | 0.0 | 79.48 Neigh | 0.067117 | 0.067117 | 0.067117 | 0.0 | 8.24 Comm | 0.028852 | 0.028852 | 0.028852 | 0.0 | 3.54 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.06 Other | | 0.07052 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 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 : 1767085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767085 -826.83198 -826.83198 -516.35035 318.71088 -316.74019 -1551.0217 -826.83198 0 1767100 -826.83449 -826.83449 -46.344018 -2.0231917 -151.59351 14.584645 -826.83449 0 1767200 -826.83502 -826.83502 -7.1587113 -16.005022 6.5866916 -12.057804 -826.83502 0 1767300 -826.83502 -826.83502 2.0906158 -0.81331021 4.4693281 2.6158294 -826.83502 0 1767400 -826.83502 -826.83502 0.16656534 -0.85784335 0.19656748 1.1609719 -826.83502 0 1767500 -826.83502 -826.83502 0.088399498 0.074066592 0.040172958 0.15095894 -826.83502 0 1767600 -826.83502 -826.83502 -0.015418208 -0.039467518 -0.045744053 0.038956948 -826.83502 0 1767700 -826.83502 -826.83502 0.079625552 0.059717045 0.063146335 0.11601328 -826.83502 0 1767800 -826.83502 -826.83502 -0.055356741 -0.20027618 -0.10504027 0.13924623 -826.83502 0 1767900 -826.83502 -826.83502 -0.0045303174 -0.0060673522 0.0030166166 -0.010540217 -826.83502 0 1768000 -826.83502 -826.83502 -0.0010488156 -0.0009176637 -0.0012491042 -0.00097967889 -826.83502 0 1768100 -826.83502 -826.83502 -5.2102238e-05 -0.00014527948 5.0549874e-05 -6.1577107e-05 -826.83502 0 1768200 -826.83502 -826.83502 -8.0138473e-09 -7.7524314e-08 -2.0107902e-08 7.3590674e-08 -826.83502 0 1768300 -826.83502 -826.83502 1.1927872e-08 5.7777808e-09 -5.4468644e-08 8.4474479e-08 -826.83502 0 1768310 -826.83502 -826.83502 2.6739414e-09 -6.6879141e-09 -2.6842349e-08 4.1552087e-08 -826.83502 0 Loop time of 1.67112 on 1 procs for 1225 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 = -826.831979844 -826.835021783 -826.835021783 Force two-norm initial, final = 1.96845 6.08426e-11 Force max component initial, final = 1.8224 4.88231e-11 Final line search alpha, max atom move = 1 4.88231e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3723 | 1.3723 | 1.3723 | 0.0 | 82.12 Neigh | 0.091429 | 0.091429 | 0.091429 | 0.0 | 5.47 Comm | 0.057703 | 0.057703 | 0.057703 | 0.0 | 3.45 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.06 Other | | 0.1485 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 101 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 : 1768310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768310 -827.02487 -827.02487 -837.05574 436.88977 -554.25385 -2393.8031 -827.02487 0 1768400 -827.032 -827.032 86.340255 7.7068632 -90.487015 341.80092 -827.032 0 1768500 -827.03205 -827.03205 -1.342425 -0.52583424 -1.0595175 -2.4419232 -827.03205 0 1768600 -827.03205 -827.03205 0.32016972 -2.231601 0.89249938 2.2996108 -827.03205 0 1768700 -827.03205 -827.03205 -1.1023919 -2.2341687 -0.2659633 -0.80704384 -827.03205 0 1768800 -827.03205 -827.03205 -0.1847145 -0.30321489 0.13458684 -0.38551544 -827.03205 0 1768900 -827.03205 -827.03205 -0.10920856 -0.10216243 -0.15465568 -0.070807579 -827.03205 0 1769000 -827.03205 -827.03205 -0.048237185 0.017845596 -0.090648034 -0.071909116 -827.03205 0 1769100 -827.03205 -827.03205 0.012219106 0.021924348 -0.032576925 0.047309894 -827.03205 0 1769200 -827.03205 -827.03205 0.0065830913 0.0067257512 0.0041354343 0.0088880885 -827.03205 0 1769300 -827.03205 -827.03205 0.00023349708 0.00033566511 0.0002099836 0.00015484254 -827.03205 0 1769308 -827.03205 -827.03205 5.967772e-05 -0.00014722282 0.00023006945 9.6186532e-05 -827.03205 0 Loop time of 1.38496 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.024867051 -827.032051972 -827.032051972 Force two-norm initial, final = 3.03812 4.44796e-07 Force max component initial, final = 2.81232 2.7025e-07 Final line search alpha, max atom move = 1 2.7025e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 80.18 Neigh | 0.10368 | 0.10368 | 0.10368 | 0.0 | 7.49 Comm | 0.048883 | 0.048883 | 0.048883 | 0.0 | 3.53 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00087404 | 0.00087404 | 0.00087404 | 0.0 | 0.06 Other | | 0.1208 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769308 -827.27939 -827.27939 -1078.5357 590.15437 -734.74444 -3091.0171 -827.27939 0 1769400 -827.29163 -827.29163 38.46985 79.552808 79.49006 -43.633317 -827.29163 0 1769500 -827.29168 -827.29168 2.176746 -0.93999309 3.0375233 4.4327077 -827.29168 0 1769600 -827.29169 -827.29169 -1.1170906 0.54467707 -1.8656894 -2.0302595 -827.29169 0 1769700 -827.29169 -827.29169 -0.43305515 -0.87256163 0.18933113 -0.61593496 -827.29169 0 1769800 -827.29169 -827.29169 -0.21648692 -0.26189029 -0.16732242 -0.22024806 -827.29169 0 1769900 -827.29169 -827.29169 -0.17317519 -0.14528595 -0.047351991 -0.32688763 -827.29169 0 1770000 -827.29169 -827.29169 -0.12498195 -0.10531915 -0.17771565 -0.091911035 -827.29169 0 1770100 -827.29169 -827.29169 0.017896951 0.0050160511 -0.0066417269 0.055316528 -827.29169 0 1770200 -827.29169 -827.29169 -0.0014077312 -0.0020342612 0.0014278977 -0.00361683 -827.29169 0 1770300 -827.29169 -827.29169 0.00013629639 0.00012080041 9.214067e-05 0.00019594809 -827.29169 0 1770400 -827.29169 -827.29169 -1.5947074e-06 -3.5794773e-07 -2.5449905e-06 -1.8811841e-06 -827.29169 0 1770439 -827.29169 -827.29169 7.7522181e-09 -1.3420765e-07 -1.3529946e-08 1.7099425e-07 -827.29169 0 Loop time of 1.60196 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.279390074 -827.291686478 -827.291686478 Force two-norm initial, final = 3.93489 2.78611e-10 Force max component initial, final = 3.63077 2.00859e-10 Final line search alpha, max atom move = 1 2.00859e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 78.62 Neigh | 0.14687 | 0.14687 | 0.14687 | 0.0 | 9.17 Comm | 0.056977 | 0.056977 | 0.056977 | 0.0 | 3.56 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.06 Other | | 0.1374 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 162 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770439 -827.58574 -827.58574 -1295.4886 711.19963 -931.48526 -3666.1802 -827.58574 0 1770500 -827.60258 -827.60258 -21.986274 -11.272054 -21.570304 -33.116464 -827.60258 0 1770600 -827.60326 -827.60326 -8.080567 -8.3409196 -13.953149 -1.9476325 -827.60326 0 1770700 -827.60327 -827.60327 -0.27631094 -1.1110474 0.55442434 -0.27230974 -827.60327 0 1770800 -827.60327 -827.60327 -0.0061301052 -0.038809115 -0.12212994 0.14254874 -827.60327 0 1770900 -827.60327 -827.60327 0.0034741407 0.037569082 0.030424226 -0.057570886 -827.60327 0 1771000 -827.60327 -827.60327 -0.097273289 -0.055516293 -0.14904697 -0.087256601 -827.60327 0 1771100 -827.60327 -827.60327 -0.013691825 -0.01175027 -0.016765417 -0.012559789 -827.60327 0 1771200 -827.60327 -827.60327 -0.00024046204 -0.00015341944 1.8478311e-05 -0.000586445 -827.60327 0 1771300 -827.60327 -827.60327 3.6182601e-07 -1.7414512e-06 2.427557e-06 3.9937225e-07 -827.60327 0 1771400 -827.60327 -827.60327 -7.3469642e-08 -4.0856391e-08 -1.0278004e-07 -7.6772496e-08 -827.60327 0 1771442 -827.60327 -827.60327 -3.892517e-08 -3.0010459e-08 -5.8310431e-08 -2.8454619e-08 -827.60327 0 Loop time of 1.41573 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.585740481 -827.603265905 -827.603265905 Force two-norm initial, final = 4.6847 9.15091e-11 Force max component initial, final = 4.30537 6.84613e-11 Final line search alpha, max atom move = 1 6.84613e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1164 | 1.1164 | 1.1164 | 0.0 | 78.86 Neigh | 0.12723 | 0.12723 | 0.12723 | 0.0 | 8.99 Comm | 0.050162 | 0.050162 | 0.050162 | 0.0 | 3.54 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.06 Other | | 0.1209 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771442 -827.92544 -827.92544 -1402.7631 882.53229 -1091.4717 -3999.3501 -827.92544 0 1771500 -827.94592 -827.94592 -32.121183 -47.64007 25.735206 -74.458685 -827.94592 0 1771600 -827.94644 -827.94644 22.184873 35.064959 6.651344 24.838315 -827.94644 0 1771700 -827.94646 -827.94646 4.8102822 -2.8534813 8.8256406 8.4586874 -827.94646 0 1771800 -827.94646 -827.94646 0.28482536 0.39114988 0.15836748 0.30495871 -827.94646 0 1771900 -827.94646 -827.94646 -0.043351544 0.1038847 -0.35945488 0.12551555 -827.94646 0 1772000 -827.94646 -827.94646 -5.0094372e-05 0.00092364629 -0.024070456 0.022996527 -827.94646 0 1772048 -827.94646 -827.94646 0.0079051386 0.043539596 -0.083320978 0.063496798 -827.94646 0 Loop time of 0.939047 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 = -827.925442989 -827.946461895 -827.946461895 Force two-norm initial, final = 5.15433 0.000134816 Force max component initial, final = 4.69532 9.77992e-05 Final line search alpha, max atom move = 1 9.77992e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67508 | 0.67508 | 0.67508 | 0.0 | 71.89 Neigh | 0.15466 | 0.15466 | 0.15466 | 0.0 | 16.47 Comm | 0.034881 | 0.034881 | 0.034881 | 0.0 | 3.71 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.06 Other | | 0.07374 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 170 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 : 1772048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772048 -828.26428 -828.26428 -1345.6755 1045.2897 -1232.974 -3849.3421 -828.26428 0 1772100 -828.28375 -828.28375 99.977118 108.50698 -99.088998 290.51337 -828.28375 0 1772200 -828.28451 -828.28451 -99.922325 -84.84246 -69.991491 -144.93303 -828.28451 0 1772300 -828.28455 -828.28455 5.1285721 11.754288 0.75334484 2.8780835 -828.28455 0 1772400 -828.28456 -828.28456 1.3532365 1.3251672 -0.811423 3.5459652 -828.28456 0 1772500 -828.28456 -828.28456 0.2910472 -0.195178 0.020907465 1.0474121 -828.28456 0 1772600 -828.28456 -828.28456 -0.2362501 -0.39450856 -0.093858192 -0.22038354 -828.28456 0 1772700 -828.28456 -828.28456 -0.00022191156 0.19950605 -0.19862628 -0.0015455053 -828.28456 0 1772800 -828.28456 -828.28456 -0.019767369 -0.024251407 -0.01303683 -0.022013871 -828.28456 0 1772900 -828.28456 -828.28456 0.00075173132 0.00035853558 0.0010268427 0.0008698157 -828.28456 0 1773000 -828.28456 -828.28456 -7.4340085e-07 -3.5388779e-07 -2.2844062e-07 -1.6478741e-06 -828.28456 0 1773100 -828.28456 -828.28456 4.4714148e-07 1.5873437e-07 1.3480995e-07 1.0478801e-06 -828.28456 0 1773200 -828.28456 -828.28456 -1.3391059e-07 -9.1150581e-08 -2.9457263e-07 -1.6008568e-08 -828.28456 0 1773247 -828.28456 -828.28456 -2.0679029e-08 -8.5489963e-09 -2.9569706e-08 -2.3918385e-08 -828.28456 0 Loop time of 1.72245 on 1 procs for 1199 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 = -828.264275026 -828.284555993 -828.284555993 Force two-norm initial, final = 5.07522 5.05967e-11 Force max component initial, final = 4.51788 3.46992e-11 Final line search alpha, max atom move = 1 3.46992e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3358 | 1.3358 | 1.3358 | 0.0 | 77.55 Neigh | 0.1753 | 0.1753 | 0.1753 | 0.0 | 10.18 Comm | 0.06213 | 0.06213 | 0.06213 | 0.0 | 3.61 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0010445 | 0.0010445 | 0.0010445 | 0.0 | 0.06 Other | | 0.1479 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 191 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773247 -828.54808 -828.54808 -1076.874 1189.5524 -1309.2743 -3110.9002 -828.54808 0 1773300 -828.56143 -828.56143 41.658419 2.7831971 44.961494 77.230565 -828.56143 0 1773400 -828.56185 -828.56185 4.0426516 12.057748 3.2865653 -3.2163588 -828.56185 0 1773500 -828.56186 -828.56186 1.0479632 -5.1012024 5.3367113 2.9083808 -828.56186 0 1773600 -828.56186 -828.56186 -0.0044313603 -0.12986625 0.29367312 -0.17710095 -828.56186 0 1773700 -828.56186 -828.56186 -0.00069225327 0.0052701225 -0.0087208232 0.0013739409 -828.56186 0 1773800 -828.56186 -828.56186 -3.3287462e-05 -2.1706659e-06 -1.7555458e-05 -8.0136261e-05 -828.56186 0 1773900 -828.56186 -828.56186 -1.2321116e-07 -1.2956658e-07 -1.3701933e-07 -1.0304757e-07 -828.56186 0 1773987 -828.56186 -828.56186 -5.2287224e-08 -3.4817613e-08 3.7226047e-09 -1.2576666e-07 -828.56186 0 Loop time of 1.1001 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 = -828.548076626 -828.561864795 -828.561864795 Force two-norm initial, final = 4.3395 1.54518e-10 Force max component initial, final = 3.65016 1.47577e-10 Final line search alpha, max atom move = 1 1.47577e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82892 | 0.82892 | 0.82892 | 0.0 | 75.35 Neigh | 0.13963 | 0.13963 | 0.13963 | 0.0 | 12.69 Comm | 0.040162 | 0.040162 | 0.040162 | 0.0 | 3.65 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.06 Other | | 0.09063 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773987 -828.7025 -828.7025 -549.70074 1298.0544 -1301.5425 -1645.6141 -828.7025 0 1774000 -828.70591 -828.70591 85.877025 124.25891 72.327234 61.044932 -828.70591 0 1774100 -828.70658 -828.70658 -41.343941 -53.117758 -2.1532254 -68.760839 -828.70658 0 1774200 -828.70662 -828.70662 -8.6464219 -1.7940456 -21.446905 -2.6983146 -828.70662 0 1774300 -828.70662 -828.70662 0.57126787 0.44466221 0.77095486 0.49818653 -828.70662 0 1774400 -828.70662 -828.70662 0.16882217 0.30092248 0.96449866 -0.75895464 -828.70662 0 1774500 -828.70662 -828.70662 -0.048998791 0.075199869 -0.079835946 -0.1423603 -828.70662 0 1774600 -828.70662 -828.70662 -0.0085317027 -0.19648154 0.10253046 0.068355971 -828.70662 0 1774700 -828.70662 -828.70662 0.026814051 -0.1746844 0.2921987 -0.037072144 -828.70662 0 1774800 -828.70662 -828.70662 0.0006377808 0.001898177 0.0016546707 -0.0016395052 -828.70662 0 1774900 -828.70662 -828.70662 -2.0959728e-05 -2.9641091e-05 -9.8494607e-05 6.5256514e-05 -828.70662 0 1775000 -828.70662 -828.70662 2.2970488e-07 -1.0046342e-06 -7.9767219e-07 2.4914211e-06 -828.70662 0 1775078 -828.70662 -828.70662 5.0333734e-08 3.1137411e-08 7.3269083e-08 4.6594708e-08 -828.70662 0 Loop time of 1.56789 on 1 procs for 1091 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.702502673 -828.706619308 -828.706619308 Force two-norm initial, final = 2.95416 1.25767e-10 Force max component initial, final = 1.93045 8.59565e-11 Final line search alpha, max atom move = 1 8.59565e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2307 | 1.2307 | 1.2307 | 0.0 | 78.49 Neigh | 0.14753 | 0.14753 | 0.14753 | 0.0 | 9.41 Comm | 0.056694 | 0.056694 | 0.056694 | 0.0 | 3.62 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.06 Other | | 0.1318 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 160 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 : 1775078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775078 -828.65282 -828.65282 242.51465 1321.1749 -1171.9133 578.28241 -828.65282 0 1775100 -828.65343 -828.65343 14.719484 13.18923 28.342702 2.6265208 -828.65343 0 1775200 -828.65348 -828.65348 -11.101755 -15.661982 -0.34774771 -17.295535 -828.65348 0 1775300 -828.65348 -828.65348 1.474078 2.2344488 -1.020499 3.2082842 -828.65348 0 1775400 -828.65348 -828.65348 0.0020976358 -0.16900833 0.12495429 0.050346951 -828.65348 0 1775500 -828.65348 -828.65348 0.0097306077 0.0095003217 0.011573358 0.0081181437 -828.65348 0 1775600 -828.65348 -828.65348 1.753999e-05 2.2087178e-05 2.75784e-06 2.7774952e-05 -828.65348 0 1775700 -828.65348 -828.65348 2.1036061e-07 2.4013671e-07 2.0431379e-07 1.8663133e-07 -828.65348 0 1775798 -828.65348 -828.65348 -1.0189097e-08 -9.5081573e-09 -1.8645192e-08 -2.4139408e-09 -828.65348 0 Loop time of 1.01762 on 1 procs for 720 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 = -828.652818988 -828.653477902 -828.653477902 Force two-norm initial, final = 2.18907 3.56536e-11 Force max component initial, final = 1.54969 2.18747e-11 Final line search alpha, max atom move = 1 2.18747e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80879 | 0.80879 | 0.80879 | 0.0 | 79.48 Neigh | 0.085436 | 0.085436 | 0.085436 | 0.0 | 8.40 Comm | 0.035657 | 0.035657 | 0.035657 | 0.0 | 3.50 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.06 Other | | 0.08703 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 1775798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775798 -828.36471 -828.36471 1219.1636 1224.9429 -919.79577 3352.3438 -828.36471 0 1775800 -828.36569 -828.36569 46.774571 166.66669 518.15906 -544.50204 -828.36569 0 1775900 -828.37828 -828.37828 -41.697097 -95.16648 -75.533477 45.608665 -828.37828 0 1776000 -828.37849 -828.37849 3.1687685 4.742737 -2.036225 6.7997935 -828.37849 0 1776100 -828.3785 -828.3785 0.25489687 -3.673173 -0.94573694 5.3836005 -828.3785 0 1776200 -828.3785 -828.3785 -0.1485745 0.029695364 0.24657787 -0.72199673 -828.3785 0 1776300 -828.3785 -828.3785 -0.00061680812 -0.0024803297 -0.010092938 0.010722843 -828.3785 0 1776400 -828.3785 -828.3785 0.0031304714 0.0077317859 0.00053793143 0.0011216969 -828.3785 0 1776414 -828.3785 -828.3785 0.0031411265 0.0009449674 0.0017931451 0.0066852668 -828.3785 0 Loop time of 0.993099 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 = -828.364706227 -828.378502651 -828.378502651 Force two-norm initial, final = 4.47933 1.08362e-05 Force max component initial, final = 3.93235 7.84148e-06 Final line search alpha, max atom move = 1 7.84148e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69483 | 0.69483 | 0.69483 | 0.0 | 69.97 Neigh | 0.18489 | 0.18489 | 0.18489 | 0.0 | 18.62 Comm | 0.037232 | 0.037232 | 0.037232 | 0.0 | 3.75 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.05 Other | | 0.07547 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 203 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1776414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776414 -827.87546 -827.87546 2119.3663 996.01338 -609.21778 5971.3034 -827.87546 0 1776500 -827.9159 -827.9159 54.545854 73.089256 59.986854 30.561454 -827.9159 0 1776600 -827.91649 -827.91649 -78.011687 -127.85316 20.14102 -126.32292 -827.91649 0 1776700 -827.91651 -827.91651 5.7627914 3.9392723 0.75520124 12.593901 -827.91651 0 1776800 -827.91652 -827.91652 2.9687428 0.62963431 3.17879 5.097804 -827.91652 0 1776900 -827.91652 -827.91652 -0.23445218 -0.56730029 -0.13301235 -0.0030439106 -827.91652 0 1777000 -827.91652 -827.91652 -0.41574522 0.39166101 -1.3171218 -0.32177483 -827.91652 0 1777100 -827.91652 -827.91652 -0.54354827 -0.12504888 0.042325416 -1.5479214 -827.91652 0 1777200 -827.91652 -827.91652 -0.29293452 0.023778592 -0.62387255 -0.2787096 -827.91652 0 1777300 -827.91652 -827.91652 -0.057918152 -0.039602311 0.031491563 -0.16564371 -827.91652 0 1777400 -827.91652 -827.91652 -0.2019295 -0.19854324 -0.43260906 0.025363797 -827.91652 0 1777500 -827.91652 -827.91652 0.0052657147 -0.0014928138 0.011643053 0.0056469048 -827.91652 0 1777600 -827.91652 -827.91652 0.0012031488 0.0018223605 0.00066993887 0.0011171471 -827.91652 0 1777700 -827.91652 -827.91652 7.5986966e-07 7.9070817e-07 1.247738e-06 2.4116287e-07 -827.91652 0 1777800 -827.91652 -827.91652 1.2236269e-06 1.9519935e-06 5.0144391e-07 1.2174434e-06 -827.91652 0 1777856 -827.91652 -827.91652 -3.2990641e-08 -3.9726415e-08 -3.1823542e-08 -2.7421964e-08 -827.91652 0 Loop time of 2.07518 on 1 procs for 1442 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 = -827.87546192 -827.916515849 -827.916515849 Force two-norm initial, final = 7.43344 7.93911e-11 Force max component initial, final = 7.00596 4.6629e-11 Final line search alpha, max atom move = 1 4.6629e-11 Iterations, force evaluations = 1442 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6252 | 1.6252 | 1.6252 | 0.0 | 78.32 Neigh | 0.2005 | 0.2005 | 0.2005 | 0.0 | 9.66 Comm | 0.073258 | 0.073258 | 0.073258 | 0.0 | 3.53 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.01 Modify | 0.0012507 | 0.0012507 | 0.0012507 | 0.0 | 0.06 Other | | 0.1747 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 220 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777856 -827.27375 -827.27375 2735.4578 655.9797 -330.70794 7881.1015 -827.27375 0 1777900 -827.33737 -827.33737 204.14434 -0.17496222 148.74804 463.85995 -827.33737 0 1778000 -827.34053 -827.34053 105.59219 166.12424 259.52837 -108.87604 -827.34053 0 1778100 -827.34072 -827.34072 0.94644022 3.5553097 -1.2498859 0.53389687 -827.34072 0 1778200 -827.34073 -827.34073 1.2388205 1.3967772 0.16035076 2.1593335 -827.34073 0 1778300 -827.34073 -827.34073 -0.30162466 -2.8639954 1.0480837 0.91103771 -827.34073 0 1778400 -827.34073 -827.34073 0.05372997 0.11443613 0.033714512 0.013039271 -827.34073 0 1778470 -827.34073 -827.34073 0.033741055 0.026003064 0.041740198 0.033479902 -827.34073 0 Loop time of 1.028 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 = -827.273749736 -827.340732523 -827.340732523 Force two-norm initial, final = 9.67102 7.55199e-05 Force max component initial, final = 9.2502 4.90155e-05 Final line search alpha, max atom move = 1 4.90155e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73421 | 0.73421 | 0.73421 | 0.0 | 71.42 Neigh | 0.18124 | 0.18124 | 0.18124 | 0.0 | 17.63 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 3.58 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.05 Other | | 0.07511 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 198 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778470 -826.64492 -826.64492 2916.0667 234.83473 -160.45004 8673.8153 -826.64492 0 1778500 -826.71882 -826.71882 229.17305 1100.1063 604.37368 -1016.9608 -826.71882 0 1778600 -826.72427 -826.72427 19.065623 -130.66359 154.91865 32.94181 -826.72427 0 1778700 -826.7244 -826.7244 -4.5431332 -2.9696977 -6.4932602 -4.1664418 -826.7244 0 1778800 -826.72441 -826.72441 -2.7297458 6.3934155 -6.3955313 -8.1871217 -826.72441 0 1778900 -826.72441 -826.72441 -0.84609005 -0.7319164 -0.89559661 -0.91075714 -826.72441 0 1779000 -826.72441 -826.72441 -0.034307282 0.14007349 -0.13113912 -0.11185621 -826.72441 0 1779100 -826.72441 -826.72441 -0.0069588981 -0.0061205728 -0.0023193806 -0.012436741 -826.72441 0 1779200 -826.72441 -826.72441 3.2098748e-08 -4.5208951e-05 3.7090606e-05 8.2146409e-06 -826.72441 0 1779300 -826.72441 -826.72441 -1.0305675e-07 -2.0504641e-07 -9.1475069e-08 -1.2648765e-08 -826.72441 0 1779303 -826.72441 -826.72441 -7.6108921e-09 4.5068342e-08 -2.2880379e-07 1.6090277e-07 -826.72441 0 Loop time of 1.27408 on 1 procs for 833 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 = -826.644915882 -826.724413278 -826.724413278 Force two-norm initial, final = 10.6081 3.5326e-10 Force max component initial, final = 10.1857 2.68825e-10 Final line search alpha, max atom move = 1 2.68825e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93221 | 0.93221 | 0.93221 | 0.0 | 73.17 Neigh | 0.19299 | 0.19299 | 0.19299 | 0.0 | 15.15 Comm | 0.047121 | 0.047121 | 0.047121 | 0.0 | 3.70 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.1009 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 211 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779303 -826.04452 -826.04452 2889.2662 -50.664516 -22.036784 8740.4998 -826.04452 0 1779400 -826.12277 -826.12277 -0.41276259 -34.527186 63.529134 -30.240236 -826.12277 0 1779500 -826.12315 -826.12315 -25.094466 -3.6695964 -27.598818 -44.014985 -826.12315 0 1779600 -826.12316 -826.12316 -6.741118 -7.9384025 -9.9577987 -2.3271529 -826.12316 0 1779700 -826.12317 -826.12317 1.1992561 1.5389933 2.9859372 -0.92716206 -826.12317 0 1779800 -826.12317 -826.12317 1.1298106 0.079905156 2.6983699 0.6111568 -826.12317 0 1779900 -826.12317 -826.12317 0.0056589038 0.0052453693 0.0052156 0.0065157422 -826.12317 0 1780000 -826.12317 -826.12317 0.00037861241 0.00045104416 -2.5941763e-05 0.00071073483 -826.12317 0 1780100 -826.12317 -826.12317 2.4318642e-07 2.0134905e-07 3.0712259e-07 2.2108762e-07 -826.12317 0 1780123 -826.12317 -826.12317 6.1673234e-08 1.2475665e-07 1.4557722e-08 4.5705328e-08 -826.12317 0 Loop time of 1.23707 on 1 procs for 820 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 = -826.044517063 -826.123166198 -826.123166198 Force two-norm initial, final = 10.6776 1.86654e-10 Force max component initial, final = 10.2697 1.46684e-10 Final line search alpha, max atom move = 1 1.46684e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92128 | 0.92128 | 0.92128 | 0.0 | 74.47 Neigh | 0.16884 | 0.16884 | 0.16884 | 0.0 | 13.65 Comm | 0.045412 | 0.045412 | 0.045412 | 0.0 | 3.67 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.1007 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 185 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780123 -825.4985 -825.4985 2724.6397 -196.21628 68.933724 8301.2016 -825.4985 0 1780200 -825.56736 -825.56736 -37.008171 -378.78187 149.86641 117.89095 -825.56736 0 1780300 -825.56839 -825.56839 16.372593 136.14449 -27.041581 -59.985131 -825.56839 0 1780400 -825.56844 -825.56844 -23.060555 10.048034 -41.516435 -37.713265 -825.56844 0 1780500 -825.56845 -825.56845 -6.1708945 -2.7273053 -13.322115 -2.4632629 -825.56845 0 1780600 -825.56845 -825.56845 0.065044925 0.24168739 0.44347835 -0.49003096 -825.56845 0 1780700 -825.56845 -825.56845 0.0089053999 0.015832965 0.015633396 -0.0047501609 -825.56845 0 1780800 -825.56845 -825.56845 1.6067579e-05 -0.0002390265 0.00040410456 -0.00011687532 -825.56845 0 1780882 -825.56845 -825.56845 1.637585e-06 -2.3411573e-05 3.5842279e-05 -7.5179507e-06 -825.56845 0 Loop time of 1.19277 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.498499756 -825.568452468 -825.568452468 Force two-norm initial, final = 10.1349 5.29742e-08 Force max component initial, final = 9.75905 4.21577e-08 Final line search alpha, max atom move = 1 4.21577e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84463 | 0.84463 | 0.84463 | 0.0 | 70.81 Neigh | 0.20856 | 0.20856 | 0.20856 | 0.0 | 17.49 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 3.79 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.09349 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 230 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1780882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780882 -825.01969 -825.01969 2447.6682 -308.24034 99.620137 7551.625 -825.01969 0 1780900 -825.06969 -825.06969 6.4818605 -770.22836 290.06965 499.6043 -825.06969 0 1781000 -825.07647 -825.07647 -30.582079 -221.82472 100.43022 29.648264 -825.07647 0 1781100 -825.07673 -825.07673 -36.907205 -29.353605 -34.186592 -47.181419 -825.07673 0 1781200 -825.07673 -825.07673 -0.45158152 0.96396839 -0.73958913 -1.5791238 -825.07673 0 1781300 -825.07674 -825.07674 0.0036035466 -0.46935676 1.1767164 -0.69654897 -825.07674 0 1781400 -825.07674 -825.07674 -0.010106865 -0.0066584183 -0.0016602387 -0.022001939 -825.07674 0 1781489 -825.07674 -825.07674 0.00047592263 0.0089085986 -0.010131344 0.0026505138 -825.07674 0 Loop time of 0.948018 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.019691299 -825.07673644 -825.07673644 Force two-norm initial, final = 9.21579 1.71126e-05 Force max component initial, final = 8.88278 1.19228e-05 Final line search alpha, max atom move = 1 1.19228e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67598 | 0.67598 | 0.67598 | 0.0 | 71.30 Neigh | 0.16224 | 0.16224 | 0.16224 | 0.0 | 17.11 Comm | 0.035504 | 0.035504 | 0.035504 | 0.0 | 3.75 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.06 Other | | 0.07365 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59466 ave 59466 max 59466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59466 Ave neighs/atom = 512.638 Neighbor list builds = 179 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781489 -824.6112 -824.6112 2068.1797 -401.86558 89.859051 6516.5457 -824.6112 0 1781500 -824.64604 -824.64604 -298.95098 -61.872608 -433.614 -401.36633 -824.64604 0 1781600 -824.65402 -824.65402 -27.156773 77.238047 85.691093 -244.39946 -824.65402 0 1781700 -824.65442 -824.65442 -7.3356591 27.092678 -12.196509 -36.903146 -824.65442 0 1781800 -824.65444 -824.65444 0.60251962 1.8043497 1.8290495 -1.8258404 -824.65444 0 1781900 -824.65444 -824.65444 -2.9498954 -0.7015808 -11.089489 2.9413831 -824.65444 0 1782000 -824.65444 -824.65444 -0.095962159 -0.51451509 0.40668873 -0.18006012 -824.65444 0 1782100 -824.65444 -824.65444 0.023461323 -0.09258714 0.050476702 0.11249441 -824.65444 0 1782150 -824.65444 -824.65444 0.074942458 0.063834254 -0.076089893 0.23708301 -824.65444 0 Loop time of 1.07034 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 = -824.611197687 -824.654443174 -824.654443174 Force two-norm initial, final = 7.96193 0.000322918 Force max component initial, final = 7.66924 0.000279018 Final line search alpha, max atom move = 1 0.000279018 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73484 | 0.73484 | 0.73484 | 0.0 | 68.66 Neigh | 0.21347 | 0.21347 | 0.21347 | 0.0 | 19.94 Comm | 0.040841 | 0.040841 | 0.040841 | 0.0 | 3.82 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.05 Other | | 0.08048 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 236 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782150 -824.27068 -824.27068 1728.9097 -399.75089 91.75891 5494.721 -824.27068 0 1782200 -824.30029 -824.30029 33.266109 -218.49501 122.13854 196.1548 -824.30029 0 1782300 -824.30158 -824.30158 4.2797363 -7.4408762 6.0867955 14.19329 -824.30158 0 1782400 -824.3016 -824.3016 -6.9636218 -32.650825 11.311801 0.44815925 -824.3016 0 1782500 -824.30161 -824.30161 -0.083404117 -1.696426 -2.0340131 3.4802268 -824.30161 0 1782600 -824.30161 -824.30161 0.33081213 -0.084260285 0.27086994 0.80582675 -824.30161 0 1782700 -824.30161 -824.30161 -0.017118728 -0.12404049 0.095775599 -0.023091291 -824.30161 0 1782800 -824.30161 -824.30161 -0.0070971191 -0.10410415 0.08025726 0.0025555322 -824.30161 0 1782899 -824.30161 -824.30161 -0.00026587913 -0.00038178637 -0.0029365697 0.0025207187 -824.30161 0 Loop time of 1.16228 on 1 procs for 749 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 = -824.270684034 -824.301605806 -824.301605806 Force two-norm initial, final = 6.71626 5.69225e-06 Force max component initial, final = 6.46965 3.45882e-06 Final line search alpha, max atom move = 1 3.45882e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83685 | 0.83685 | 0.83685 | 0.0 | 72.00 Neigh | 0.19083 | 0.19083 | 0.19083 | 0.0 | 16.42 Comm | 0.043039 | 0.043039 | 0.043039 | 0.0 | 3.70 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.05 Other | | 0.09077 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 211 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782899 -823.99529 -823.99529 1403.6884 -349.59189 86.341141 4474.3159 -823.99529 0 1782900 -823.99645 -823.99645 -925.54448 -1115.1624 -985.12968 -676.34137 -823.99645 0 1783000 -824.0158 -824.0158 -179.62508 -131.2661 -24.658626 -382.95052 -824.0158 0 1783100 -824.01599 -824.01599 -24.036156 -7.4858284 -12.627912 -51.994729 -824.01599 0 1783200 -824.016 -824.016 -0.87084293 4.4006718 -3.2186379 -3.7945627 -824.016 0 1783300 -824.016 -824.016 0.97212294 0.44275466 1.7564155 0.7171987 -824.016 0 1783400 -824.016 -824.016 0.064525738 -0.49433423 0.1640458 0.52386565 -824.016 0 1783500 -824.016 -824.016 -0.56074847 -0.82149906 -0.58770323 -0.27304312 -824.016 0 1783600 -824.016 -824.016 -0.20845595 -0.21920449 -0.20039626 -0.20576712 -824.016 0 1783700 -824.016 -824.016 0.00014096704 0.00028082122 -9.2862e-05 0.0002349419 -824.016 0 1783800 -824.016 -824.016 1.6772556e-06 1.5972814e-07 3.8761651e-06 9.9587345e-07 -824.016 0 1783884 -824.016 -824.016 2.1842022e-07 5.0082931e-07 1.9504385e-07 -4.0612503e-08 -824.016 0 Loop time of 1.4432 on 1 procs for 985 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 = -823.995292833 -824.015996617 -824.015996617 Force two-norm initial, final = 5.46952 6.44681e-10 Force max component initial, final = 5.27027 5.90137e-10 Final line search alpha, max atom move = 1 5.90137e-10 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1194 | 1.1194 | 1.1194 | 0.0 | 77.56 Neigh | 0.15187 | 0.15187 | 0.15187 | 0.0 | 10.52 Comm | 0.051664 | 0.051664 | 0.051664 | 0.0 | 3.58 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.06 Other | | 0.1192 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 168 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1783884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783884 -823.78274 -823.78274 1039.7599 -351.64277 48.68205 3422.2406 -823.78274 0 1783900 -823.79338 -823.79338 845.86924 1484.185 489.736 563.68674 -823.79338 0 1784000 -823.79515 -823.79515 -116.55249 -122.02433 -35.667696 -191.96545 -823.79515 0 1784100 -823.79518 -823.79518 0.96260325 0.57383611 0.75022156 1.5637521 -823.79518 0 1784200 -823.79518 -823.79518 -1.0305684 -1.0766266 -1.4222594 -0.59281921 -823.79518 0 1784300 -823.79518 -823.79518 0.090204109 0.064465272 0.079974339 0.12617272 -823.79518 0 1784400 -823.79518 -823.79518 0.00095573878 0.0018126544 0.00057586685 0.00047869512 -823.79518 0 1784500 -823.79518 -823.79518 1.885003e-05 8.2831302e-05 -3.164182e-05 5.3606073e-06 -823.79518 0 1784600 -823.79518 -823.79518 -1.2553974e-07 -2.2910315e-07 -4.1510351e-08 -1.060057e-07 -823.79518 0 1784700 -823.79518 -823.79518 1.1465272e-08 1.4439942e-08 -6.3125789e-09 2.6268453e-08 -823.79518 0 1784759 -823.79518 -823.79518 -3.5256487e-09 9.7814034e-09 -1.2063305e-08 -8.2950446e-09 -823.79518 0 Loop time of 1.262 on 1 procs for 875 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 = -823.782737478 -823.795180149 -823.795180149 Force two-norm initial, final = 4.19368 2.59725e-11 Force max component initial, final = 4.03237 1.42172e-11 Final line search alpha, max atom move = 1 1.42172e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97961 | 0.97961 | 0.97961 | 0.0 | 77.62 Neigh | 0.13041 | 0.13041 | 0.13041 | 0.0 | 10.33 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 3.57 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.06 Other | | 0.106 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784759 -823.62999 -823.62999 776.6402 -208.83552 52.469257 2486.2869 -823.62999 0 1784800 -823.63613 -823.63613 -152.29618 73.615643 -313.69781 -216.80636 -823.63613 0 1784900 -823.63656 -823.63656 19.410675 -3.9944836 23.214016 39.012494 -823.63656 0 1785000 -823.63656 -823.63656 -0.36251984 -3.6209106 -1.207336 3.7406871 -823.63656 0 1785100 -823.63656 -823.63656 1.4099084 2.363406 0.58800726 1.2783118 -823.63656 0 1785200 -823.63656 -823.63656 0.41875619 0.50149892 0.33489635 0.41987331 -823.63656 0 1785300 -823.63656 -823.63656 0.16100262 0.55104778 -0.0003938524 -0.067646056 -823.63656 0 1785400 -823.63656 -823.63656 0.088408416 0.1674111 -0.077271295 0.17508544 -823.63656 0 1785500 -823.63656 -823.63656 0.0002143495 -0.0038387514 -0.00098988525 0.0054716851 -823.63656 0 1785600 -823.63656 -823.63656 0.00010178983 0.0001545547 0.00015867344 -7.8586392e-06 -823.63656 0 1785700 -823.63656 -823.63656 3.1374598e-06 -6.6207136e-07 9.2945167e-07 9.1449991e-06 -823.63656 0 1785741 -823.63656 -823.63656 -1.8363264e-05 -2.2665035e-05 -1.2625914e-05 -1.9798843e-05 -823.63656 0 Loop time of 1.39953 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.629986956 -823.63656075 -823.63656075 Force two-norm initial, final = 3.03976 3.85929e-08 Force max component initial, final = 2.93029 2.6718e-08 Final line search alpha, max atom move = 1 2.6718e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0942 | 1.0942 | 1.0942 | 0.0 | 78.19 Neigh | 0.13535 | 0.13535 | 0.13535 | 0.0 | 9.67 Comm | 0.050147 | 0.050147 | 0.050147 | 0.0 | 3.58 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.06 Other | | 0.1188 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59324 ave 59324 max 59324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59324 Ave neighs/atom = 511.414 Neighbor list builds = 150 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785741 -823.53506 -823.53506 476.10867 -155.04647 44.624299 1538.7482 -823.53506 0 1785800 -823.53755 -823.53755 -58.750092 -83.81842 -56.293965 -36.137892 -823.53755 0 1785900 -823.53762 -823.53762 3.9204925 7.040541 3.0259232 1.6950134 -823.53762 0 1786000 -823.53762 -823.53762 -2.1066032 -1.3358491 -4.774311 -0.20964961 -823.53762 0 1786100 -823.53762 -823.53762 0.064257473 0.67247993 0.13074935 -0.61045686 -823.53762 0 1786200 -823.53762 -823.53762 -0.0025657151 0.014718808 -0.016422126 -0.0059938267 -823.53762 0 1786300 -823.53762 -823.53762 -0.0051942032 -0.0013786139 -0.0021778499 -0.012026146 -823.53762 0 1786400 -823.53762 -823.53762 0.0011592955 0.0020459366 0.00105947 0.00037247975 -823.53762 0 1786500 -823.53762 -823.53762 -3.1132101e-05 -3.4645294e-05 -3.468562e-05 -2.4065388e-05 -823.53762 0 1786600 -823.53762 -823.53762 1.4994396e-07 -1.6825493e-07 2.5771257e-07 3.6037424e-07 -823.53762 0 1786617 -823.53762 -823.53762 -1.3385465e-07 -1.0668037e-07 -1.2902135e-07 -1.6586224e-07 -823.53762 0 Loop time of 1.22399 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.535064635 -823.537622934 -823.537622934 Force two-norm initial, final = 1.88413 2.8614e-10 Force max component initial, final = 1.81389 1.9552e-10 Final line search alpha, max atom move = 1 1.9552e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97592 | 0.97592 | 0.97592 | 0.0 | 79.73 Neigh | 0.096424 | 0.096424 | 0.096424 | 0.0 | 7.88 Comm | 0.043539 | 0.043539 | 0.043539 | 0.0 | 3.56 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.07 Other | | 0.1071 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786617 -823.49685 -823.49685 186.69318 -48.737687 3.5677806 605.24944 -823.49685 0 1786700 -823.49726 -823.49726 -4.7805744 -3.2757216 -2.5354482 -8.5305533 -823.49726 0 1786800 -823.49727 -823.49727 -4.5771251 -2.540023 -9.7808409 -1.4105115 -823.49727 0 1786900 -823.49727 -823.49727 -0.39948043 -0.14701577 -0.19556829 -0.85585724 -823.49727 0 1787000 -823.49727 -823.49727 -3.4485159e-05 -7.3335139e-06 -7.7156072e-05 -1.8965891e-05 -823.49727 0 1787020 -823.49727 -823.49727 -2.332916e-05 -2.7160697e-05 -1.4560801e-05 -2.8265981e-05 -823.49727 0 Loop time of 0.632672 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.496845606 -823.497266459 -823.497266459 Force two-norm initial, final = 0.740827 1.74154e-07 Force max component initial, final = 0.713558 3.67316e-08 Final line search alpha, max atom move = 1 3.67316e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4448 | 0.4448 | 0.4448 | 0.0 | 70.30 Neigh | 0.11337 | 0.11337 | 0.11337 | 0.0 | 17.92 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 3.81 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.01 Modify | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.06 Other | | 0.04996 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787020 -823.51508 -823.51508 -54.281948 68.497148 9.1367272 -240.47972 -823.51508 0 1787100 -823.51515 -823.51515 3.867661 5.3989835 4.7107422 1.4932574 -823.51515 0 1787200 -823.51516 -823.51516 0.98685915 0.86730771 0.27641263 1.8168571 -823.51516 0 1787300 -823.51516 -823.51516 -0.046505615 -0.69540648 -0.085076002 0.64096564 -823.51516 0 1787400 -823.51516 -823.51516 0.0043626979 0.01163985 -0.0040339803 0.0054822244 -823.51516 0 1787500 -823.51516 -823.51516 0.0073149479 0.0077139082 0.0046101559 0.0096207795 -823.51516 0 1787600 -823.51516 -823.51516 0.0014546251 0.0023655757 0.00083534059 0.001162959 -823.51516 0 1787622 -823.51516 -823.51516 8.5318498e-05 0.00023101255 5.185077e-05 -2.6907825e-05 -823.51516 0 Loop time of 0.813591 on 1 procs for 602 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 = -823.515083017 -823.515155361 -823.515155361 Force two-norm initial, final = 0.305471 3.68769e-07 Force max component initial, final = 0.283527 2.72359e-07 Final line search alpha, max atom move = 1 2.72359e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66336 | 0.66336 | 0.66336 | 0.0 | 81.54 Neigh | 0.046758 | 0.046758 | 0.046758 | 0.0 | 5.75 Comm | 0.029424 | 0.029424 | 0.029424 | 0.0 | 3.62 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.07 Other | | 0.07337 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 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 : 1787622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787622 -823.58951 -823.58951 -356.07707 88.186675 -23.760055 -1132.6578 -823.58951 0 1787700 -823.59095 -823.59095 -39.615789 -11.101383 -116.62149 8.8755118 -823.59095 0 1787800 -823.59098 -823.59098 0.47611419 4.2484018 1.5608303 -4.3808895 -823.59098 0 1787900 -823.59098 -823.59098 -0.020899826 0.077361354 -0.063541074 -0.076519756 -823.59098 0 1788000 -823.59098 -823.59098 -0.0009632093 0.014337433 -0.022305686 0.0050786253 -823.59098 0 1788100 -823.59098 -823.59098 -0.0066981823 -0.0059176412 -0.0058746921 -0.0083022135 -823.59098 0 1788200 -823.59098 -823.59098 2.8421864e-07 1.8999789e-07 3.0865843e-07 3.5399962e-07 -823.59098 0 1788300 -823.59098 -823.59098 -2.5015179e-07 -3.7614372e-07 2.7609831e-07 -6.5040995e-07 -823.59098 0 1788304 -823.59098 -823.59098 6.4447144e-07 7.4970711e-07 3.8979749e-07 7.9390971e-07 -823.59098 0 Loop time of 0.948027 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.589514534 -823.590975746 -823.590975746 Force two-norm initial, final = 1.38385 1.36987e-09 Force max component initial, final = 1.33539 9.36006e-10 Final line search alpha, max atom move = 1 9.36006e-10 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75023 | 0.75023 | 0.75023 | 0.0 | 79.14 Neigh | 0.080757 | 0.080757 | 0.080757 | 0.0 | 8.52 Comm | 0.033943 | 0.033943 | 0.033943 | 0.0 | 3.58 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.06 Other | | 0.08237 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59370 ave 59370 max 59370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59370 Ave neighs/atom = 511.81 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 : 1788304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788304 -823.72123 -823.72123 -602.70308 202.43276 -40.846758 -1969.6952 -823.72123 0 1788400 -823.72568 -823.72568 52.826154 90.342378 46.535643 21.600441 -823.72568 0 1788500 -823.72576 -823.72576 5.908129 15.306155 1.2221548 1.1960766 -823.72576 0 1788600 -823.72576 -823.72576 -0.81132406 0.44183641 -1.184077 -1.6917316 -823.72576 0 1788700 -823.72576 -823.72576 0.043472289 -0.12405476 -0.00089816575 0.25536979 -823.72576 0 1788800 -823.72576 -823.72576 -0.047308621 -0.043282046 -0.073035791 -0.025608025 -823.72576 0 1788900 -823.72576 -823.72576 -0.0085872094 -0.0057187028 -0.010055018 -0.0099879071 -823.72576 0 1788911 -823.72576 -823.72576 0.00029283057 -0.0064656189 0.005391766 0.0019523446 -823.72576 0 Loop time of 0.928651 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.721233627 -823.725760632 -823.725760632 Force two-norm initial, final = 2.4122 1.35947e-05 Force max component initial, final = 2.32203 7.62083e-06 Final line search alpha, max atom move = 1 7.62083e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69566 | 0.69566 | 0.69566 | 0.0 | 74.91 Neigh | 0.12569 | 0.12569 | 0.12569 | 0.0 | 13.53 Comm | 0.033272 | 0.033272 | 0.033272 | 0.0 | 3.58 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.06 Other | | 0.07339 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59408 ave 59408 max 59408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59408 Ave neighs/atom = 512.138 Neighbor list builds = 140 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 : 1788911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788911 -823.91223 -823.91223 -881.73134 221.99806 -57.837123 -2809.3549 -823.91223 0 1789000 -823.92146 -823.92146 -17.552467 85.558754 -25.612315 -112.60384 -823.92146 0 1789100 -823.92159 -823.92159 8.8613363 11.513779 -10.698065 25.768295 -823.92159 0 1789200 -823.92159 -823.92159 -2.4363038 -1.1007086 -3.1098075 -3.0983952 -823.92159 0 1789300 -823.92159 -823.92159 0.20114585 -0.59956301 1.0080195 0.19498111 -823.92159 0 1789400 -823.92159 -823.92159 -0.0036690942 0.10941827 -0.16972337 0.049297817 -823.92159 0 1789500 -823.92159 -823.92159 -0.01616635 -0.35439638 0.37357921 -0.067681879 -823.92159 0 1789600 -823.92159 -823.92159 0.068901482 -0.0070410533 0.1748563 0.038889201 -823.92159 0 1789700 -823.92159 -823.92159 0.0011329958 0.0053818343 0.00097235297 -0.0029552 -823.92159 0 1789800 -823.92159 -823.92159 0.00011549392 -0.00018564543 0.00054155164 -9.4244557e-06 -823.92159 0 1789900 -823.92159 -823.92159 9.584678e-05 0.00018402708 3.6286414e-05 6.7226848e-05 -823.92159 0 1790000 -823.92159 -823.92159 -4.7858832e-08 1.2503396e-07 9.9087318e-08 -3.6769778e-07 -823.92159 0 1790093 -823.92159 -823.92159 -8.5059333e-08 -1.2322983e-07 -8.0704025e-10 -1.3114113e-07 -823.92159 0 Loop time of 1.67687 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.912229476 -823.921593879 -823.921593879 Force two-norm initial, final = 3.43328 2.14129e-10 Force max component initial, final = 3.31135 1.54574e-10 Final line search alpha, max atom move = 1 1.54574e-10 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3039 | 1.3039 | 1.3039 | 0.0 | 77.76 Neigh | 0.16866 | 0.16866 | 0.16866 | 0.0 | 10.06 Comm | 0.060489 | 0.060489 | 0.060489 | 0.0 | 3.61 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010288 | 0.0010288 | 0.0010288 | 0.0 | 0.06 Other | | 0.1426 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 188 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790093 -824.16479 -824.16479 -1148.3443 274.15987 -87.914615 -3631.2781 -824.16479 0 1790100 -824.17551 -824.17551 129.53389 197.31669 -19.963434 211.24841 -824.17551 0 1790200 -824.18069 -824.18069 267.90869 368.14961 36.481438 399.09501 -824.18069 0 1790300 -824.18074 -824.18074 4.4197663 -3.2321669 14.359789 2.1316767 -824.18074 0 1790400 -824.18074 -824.18074 0.37698983 2.2157502 0.42090007 -1.5056808 -824.18074 0 1790500 -824.18074 -824.18074 0.038545181 -0.079162959 0.41274055 -0.21794205 -824.18074 0 1790600 -824.18074 -824.18074 -0.028211592 0.15249204 -0.41540265 0.17827583 -824.18074 0 1790700 -824.18074 -824.18074 0.086524808 -0.044535681 0.19480505 0.10930506 -824.18074 0 1790800 -824.18074 -824.18074 0.12443953 -0.29876918 -0.1138295 0.78591728 -824.18074 0 1790819 -824.18074 -824.18074 -0.029850094 -0.24416563 0.092036157 0.062579193 -824.18074 0 Loop time of 1.05 on 1 procs for 726 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 = -824.164791989 -824.180740463 -824.180740463 Force two-norm initial, final = 4.4371 0.000324299 Force max component initial, final = 4.27914 0.000287632 Final line search alpha, max atom move = 1 0.000287632 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80001 | 0.80001 | 0.80001 | 0.0 | 76.19 Neigh | 0.12286 | 0.12286 | 0.12286 | 0.0 | 11.70 Comm | 0.038618 | 0.038618 | 0.038618 | 0.0 | 3.68 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00061321 | 0.00061321 | 0.00061321 | 0.0 | 0.06 Other | | 0.08775 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59416 ave 59416 max 59416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59416 Ave neighs/atom = 512.207 Neighbor list builds = 136 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790819 -824.48211 -824.48211 -1363.6246 330.74995 -36.077799 -4385.5458 -824.48211 0 1790900 -824.50587 -824.50587 98.643477 62.168365 -234.48028 468.24235 -824.50587 0 1791000 -824.50616 -824.50616 1.744465 4.6257469 1.1043802 -0.49673206 -824.50616 0 1791100 -824.50617 -824.50617 0.21862739 0.048326706 0.006503869 0.6010516 -824.50617 0 1791200 -824.50617 -824.50617 -0.019093119 -0.060610001 -0.015264166 0.01859481 -824.50617 0 1791300 -824.50617 -824.50617 0.016647675 0.014825823 0.023346811 0.011770391 -824.50617 0 1791324 -824.50617 -824.50617 0.0018253178 0.0017710825 0.00042646295 0.003278408 -824.50617 0 Loop time of 0.778092 on 1 procs for 505 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 = -824.482113478 -824.506170769 -824.506170769 Force two-norm initial, final = 5.36113 7.15612e-06 Force max component initial, final = 5.16641 3.86215e-06 Final line search alpha, max atom move = 1 3.86215e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55438 | 0.55438 | 0.55438 | 0.0 | 71.25 Neigh | 0.13239 | 0.13239 | 0.13239 | 0.0 | 17.02 Comm | 0.029405 | 0.029405 | 0.029405 | 0.0 | 3.78 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.06 Other | | 0.06138 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59432 ave 59432 max 59432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59432 Ave neighs/atom = 512.345 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791324 -824.86641 -824.86641 -1643.1694 304.92387 -59.452467 -5174.9796 -824.86641 0 1791400 -824.89953 -824.89953 -133.77405 -272.93927 -153.4248 25.041925 -824.89953 0 1791500 -824.90036 -824.90036 2.4237066 7.0625312 29.967138 -29.758549 -824.90036 0 1791600 -824.90039 -824.90039 5.0370041 14.070082 -4.5181349 5.5590648 -824.90039 0 1791700 -824.90039 -824.90039 -0.017981389 -0.17453964 1.5667784 -1.446183 -824.90039 0 1791800 -824.90039 -824.90039 -0.22639173 -0.052779509 -0.62761249 0.0012168079 -824.90039 0 1791900 -824.90039 -824.90039 -0.063766617 -0.094827403 0.17120727 -0.26767972 -824.90039 0 1792000 -824.90039 -824.90039 -0.011149105 -0.054658958 0.0400812 -0.018869556 -824.90039 0 1792100 -824.90039 -824.90039 -1.2377006e-06 -2.4235647e-06 -2.7245427e-06 1.4350057e-06 -824.90039 0 1792200 -824.90039 -824.90039 -6.0897558e-08 -7.0074258e-08 -6.4878604e-08 -4.7739811e-08 -824.90039 0 1792237 -824.90039 -824.90039 -8.8383811e-09 -4.4029293e-08 8.2250273e-09 9.2891224e-09 -824.90039 0 Loop time of 1.36443 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.866414915 -824.900393596 -824.900393596 Force two-norm initial, final = 6.31913 6.07543e-11 Force max component initial, final = 6.09417 5.18248e-11 Final line search alpha, max atom move = 1 5.18248e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 74.24 Neigh | 0.18704 | 0.18704 | 0.18704 | 0.0 | 13.71 Comm | 0.051203 | 0.051203 | 0.051203 | 0.0 | 3.75 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.06 Other | | 0.1122 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 206 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792237 -825.31878 -825.31878 -1912.1823 257.11671 -96.9814 -5896.6823 -825.31878 0 1792300 -825.36251 -825.36251 41.177109 409.29841 -5.925163 -279.84192 -825.36251 0 1792400 -825.36379 -825.36379 19.251483 30.809348 49.297421 -22.352321 -825.36379 0 1792500 -825.36383 -825.36383 -7.0646024 10.996851 -16.350836 -15.839822 -825.36383 0 1792600 -825.36383 -825.36383 1.1996337 1.0801313 1.0744862 1.4442837 -825.36383 0 1792700 -825.36383 -825.36383 -0.10582605 -0.098406767 -0.07827784 -0.14079353 -825.36383 0 1792750 -825.36383 -825.36383 -0.0027443419 -0.0012693447 0.00040067655 -0.0073643577 -825.36383 0 Loop time of 0.85888 on 1 procs for 513 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 = -825.318783744 -825.363832237 -825.363832237 Force two-norm initial, final = 7.1968 8.87824e-06 Force max component initial, final = 6.94106 8.6688e-06 Final line search alpha, max atom move = 1 8.6688e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56452 | 0.56452 | 0.56452 | 0.0 | 65.73 Neigh | 0.19663 | 0.19663 | 0.19663 | 0.0 | 22.89 Comm | 0.033761 | 0.033761 | 0.033761 | 0.0 | 3.93 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.05 Other | | 0.06343 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59501 ave 59501 max 59501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59501 Ave neighs/atom = 512.94 Neighbor list builds = 216 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792750 -825.83722 -825.83722 -2163.6612 180.80107 -92.800259 -6578.9844 -825.83722 0 1792800 -825.89078 -825.89078 -219.97789 -28.323101 -414.86461 -216.74596 -825.89078 0 1792900 -825.89371 -825.89371 8.8211495 -53.129459 65.801249 13.791658 -825.89371 0 1793000 -825.89373 -825.89373 -3.139403 -4.2516744 -3.9881861 -1.1783486 -825.89373 0 1793100 -825.89374 -825.89374 -0.93608523 -1.1754905 -0.62329802 -1.0094672 -825.89374 0 1793200 -825.89374 -825.89374 -0.44042092 -2.1932681 4.890229 -4.0182237 -825.89374 0 1793300 -825.89374 -825.89374 -0.44284868 -0.091937884 -0.800784 -0.43582415 -825.89374 0 1793400 -825.89374 -825.89374 -0.0013799423 -0.022322028 0.012503063 0.0056791378 -825.89374 0 1793500 -825.89374 -825.89374 0.0014475915 0.0020510229 0.00081378358 0.001477968 -825.89374 0 1793600 -825.89374 -825.89374 8.1164176e-06 -2.5646778e-05 3.404422e-05 1.5951811e-05 -825.89374 0 1793700 -825.89374 -825.89374 1.3262471e-06 1.5913355e-06 1.3407966e-06 1.0466092e-06 -825.89374 0 1793736 -825.89374 -825.89374 1.1548275e-07 7.753795e-08 1.7033454e-07 9.8575758e-08 -825.89374 0 Loop time of 1.42457 on 1 procs for 986 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 = -825.837216614 -825.893739158 -825.893739158 Force two-norm initial, final = 8.02206 2.599e-10 Force max component initial, final = 7.74039 2.00307e-10 Final line search alpha, max atom move = 1 2.00307e-10 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 76.26 Neigh | 0.16408 | 0.16408 | 0.16408 | 0.0 | 11.52 Comm | 0.052418 | 0.052418 | 0.052418 | 0.0 | 3.68 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.06 Other | | 0.1207 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59530 ave 59530 max 59530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59530 Ave neighs/atom = 513.19 Neighbor list builds = 181 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 : 1793736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793736 -826.41319 -826.41319 -2299.4407 81.523867 -26.058278 -6953.7878 -826.41319 0 1793800 -826.47591 -826.47591 -314.96558 -586.16084 -127.17849 -231.5574 -826.47591 0 1793900 -826.47841 -826.47841 0.39962407 -5.5727021 -2.7504034 9.5219776 -826.47841 0 1794000 -826.47847 -826.47847 -6.7644168 0.95328703 -17.29038 -3.9561574 -826.47847 0 1794100 -826.47848 -826.47848 -0.017418685 -6.9961178 -0.09357053 7.0374323 -826.47848 0 1794200 -826.47848 -826.47848 -1.9592204 -1.5775492 -3.5049606 -0.79515131 -826.47848 0 1794300 -826.47848 -826.47848 0.05732321 0.2203306 -0.21918779 0.17082682 -826.47848 0 1794400 -826.47848 -826.47848 0.024697024 0.15499849 -0.064174754 -0.016732661 -826.47848 0 1794500 -826.47848 -826.47848 0.028227873 0.19968768 -0.093024567 -0.021979495 -826.47848 0 1794573 -826.47848 -826.47848 -0.00020138163 -0.00047098634 1.0738805e-05 -0.00014389734 -826.47848 0 Loop time of 1.28525 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.41318505 -826.478479924 -826.478479924 Force two-norm initial, final = 8.48448 2.6515e-06 Force max component initial, final = 8.17686 6.33594e-07 Final line search alpha, max atom move = 1 6.33594e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92054 | 0.92054 | 0.92054 | 0.0 | 71.62 Neigh | 0.21367 | 0.21367 | 0.21367 | 0.0 | 16.63 Comm | 0.048348 | 0.048348 | 0.048348 | 0.0 | 3.76 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.06 Other | | 0.1018 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 238 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1794573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794573 -827.02318 -827.02318 -2374.8056 -125.39768 61.749352 -7060.7685 -827.02318 0 1794600 -827.08629 -827.08629 -434.00995 -541.39681 -370.84584 -389.78721 -827.08629 0 1794700 -827.09216 -827.09216 -11.161977 18.775971 -49.533787 -2.7281164 -827.09216 0 1794800 -827.09221 -827.09221 2.6737715 2.0515085 0.33597639 5.6338295 -827.09221 0 1794900 -827.09222 -827.09222 -2.590003 -7.2698002 -2.0016993 1.5014904 -827.09222 0 1795000 -827.09222 -827.09222 -1.1639054 -2.1387566 -0.052386732 -1.3005729 -827.09222 0 1795100 -827.09222 -827.09222 0.19556833 -0.0078967903 0.70507571 -0.11047393 -827.09222 0 1795200 -827.09222 -827.09222 0.25773233 0.26601332 0.45632927 0.050854406 -827.09222 0 1795300 -827.09222 -827.09222 -0.043469695 0.052265775 -0.058467706 -0.12420715 -827.09222 0 1795400 -827.09222 -827.09222 -0.037038479 -0.028975036 -0.027936625 -0.054203775 -827.09222 0 1795458 -827.09222 -827.09222 -0.034066515 -0.081285835 -0.031288432 0.010374721 -827.09222 0 Loop time of 1.30138 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 = -827.023177937 -827.092219823 -827.092219823 Force two-norm initial, final = 8.6229 0.000114785 Force max component initial, final = 8.29795 9.54634e-05 Final line search alpha, max atom move = 1 9.54634e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97263 | 0.97263 | 0.97263 | 0.0 | 74.74 Neigh | 0.1731 | 0.1731 | 0.1731 | 0.0 | 13.30 Comm | 0.047927 | 0.047927 | 0.047927 | 0.0 | 3.68 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.06 Other | | 0.1068 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 193 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795458 -827.62608 -827.62608 -2323.1828 -403.6687 178.27744 -6744.1572 -827.62608 0 1795500 -827.6864 -827.6864 -81.695184 -136.59818 -50.432983 -58.054393 -827.6864 0 1795600 -827.68964 -827.68964 18.078505 66.054947 -91.757791 79.938358 -827.68964 0 1795700 -827.68969 -827.68969 -3.2942277 -1.2404387 -2.7886714 -5.8535729 -827.68969 0 1795800 -827.6897 -827.6897 12.906819 12.877081 -2.9613951 28.804771 -827.6897 0 1795900 -827.6897 -827.6897 -2.5471438 -5.526247 -2.0945571 -0.02062735 -827.6897 0 1796000 -827.6897 -827.6897 0.14913282 -0.0023300631 -0.099232723 0.54896123 -827.6897 0 1796100 -827.6897 -827.6897 7.0584086e-05 -0.00071239617 -0.0023097854 0.0032339339 -827.6897 0 1796200 -827.6897 -827.6897 7.5022391e-05 -0.00086096836 0.0011594306 -7.3395073e-05 -827.6897 0 1796300 -827.6897 -827.6897 -2.0488921e-08 -9.483017e-08 -5.2753666e-08 8.6117072e-08 -827.6897 0 1796327 -827.6897 -827.6897 -4.9648872e-09 1.86913e-08 -2.578319e-08 -7.8027717e-09 -827.6897 0 Loop time of 1.31879 on 1 procs for 869 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 = -827.626080781 -827.689698851 -827.689698851 Force two-norm initial, final = 8.25444 5.32349e-11 Force max component initial, final = 7.9214 3.02685e-11 Final line search alpha, max atom move = 1 3.02685e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9774 | 0.9774 | 0.9774 | 0.0 | 74.11 Neigh | 0.18698 | 0.18698 | 0.18698 | 0.0 | 14.18 Comm | 0.048087 | 0.048087 | 0.048087 | 0.0 | 3.65 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.06 Other | | 0.1054 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 208 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796327 -828.15788 -828.15788 -2031.0092 -714.98782 400.15246 -5778.1923 -828.15788 0 1796400 -828.20348 -828.20348 24.072841 66.909006 5.1012807 0.20823548 -828.20348 0 1796500 -828.20412 -828.20412 11.761652 15.997887 -18.836067 38.123137 -828.20412 0 1796600 -828.20416 -828.20416 -1.0561277 -1.389088 -2.7750203 0.9957252 -828.20416 0 1796700 -828.20416 -828.20416 -0.64436004 -1.068729 -0.4720278 -0.39232334 -828.20416 0 1796800 -828.20416 -828.20416 -1.8459328 -3.1229448 -1.8901899 -0.52466374 -828.20416 0 1796900 -828.20416 -828.20416 0.067391242 0.17822711 0.3156063 -0.29165969 -828.20416 0 1797000 -828.20416 -828.20416 0.24630386 0.2438327 0.013952498 0.48112639 -828.20416 0 1797100 -828.20416 -828.20416 0.009219836 0.0083420897 0.0067037772 0.012613641 -828.20416 0 1797200 -828.20416 -828.20416 0.00035781783 0.0011347029 3.7430049e-05 -9.8679451e-05 -828.20416 0 1797206 -828.20416 -828.20416 7.7319544e-06 8.008651e-07 7.4672579e-05 -5.2277581e-05 -828.20416 0 Loop time of 1.28085 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.157878463 -828.204163702 -828.204163702 Force two-norm initial, final = 7.12489 1.57687e-07 Force max component initial, final = 6.78324 8.76201e-08 Final line search alpha, max atom move = 1 8.76201e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96873 | 0.96873 | 0.96873 | 0.0 | 75.63 Neigh | 0.15805 | 0.15805 | 0.15805 | 0.0 | 12.34 Comm | 0.046713 | 0.046713 | 0.046713 | 0.0 | 3.65 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.06 Other | | 0.1063 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797206 -828.53625 -828.53625 -1415.6246 -998.70098 703.04304 -3951.2157 -828.53625 0 1797300 -828.55763 -828.55763 -13.060658 143.58588 -18.352788 -164.41507 -828.55763 0 1797400 -828.55791 -828.55791 -18.013633 -11.931806 -35.542102 -6.5669907 -828.55791 0 1797500 -828.55791 -828.55791 -0.13264371 -0.058138921 -0.23877307 -0.10101914 -828.55791 0 1797578 -828.55791 -828.55791 0.39889911 0.62699191 0.22478296 0.34492244 -828.55791 0 Loop time of 0.617064 on 1 procs for 372 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 = -828.536246793 -828.557910113 -828.557910113 Force two-norm initial, final = 5.04208 0.00091563 Force max component initial, final = 4.63647 0.00073554 Final line search alpha, max atom move = 1 0.00073554 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40916 | 0.40916 | 0.40916 | 0.0 | 66.31 Neigh | 0.13824 | 0.13824 | 0.13824 | 0.0 | 22.40 Comm | 0.023932 | 0.023932 | 0.023932 | 0.0 | 3.88 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.05 Other | | 0.04535 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797578 -828.69426 -828.69426 -607.76844 -1279.2862 1047.5404 -1591.5595 -828.69426 0 1797600 -828.69728 -828.69728 126.3275 15.480431 156.19914 207.30293 -828.69728 0 1797700 -828.69775 -828.69775 -25.590586 14.359355 -28.439425 -62.691687 -828.69775 0 1797800 -828.69777 -828.69777 -3.7505549 0.96052778 9.3647223 -21.576915 -828.69777 0 1797900 -828.69777 -828.69777 -4.6304958 -1.3020249 -7.053159 -5.5363034 -828.69777 0 1798000 -828.69777 -828.69777 -0.10200389 -0.16244634 0.019468132 -0.16303347 -828.69777 0 1798100 -828.69777 -828.69777 0.0040775352 0.02260209 0.0013681792 -0.011737663 -828.69777 0 1798200 -828.69777 -828.69777 0.0063555094 0.0066634997 0.0053260458 0.0070769828 -828.69777 0 1798300 -828.69777 -828.69777 -0.0054675125 -0.015711535 -0.0094036626 0.0087126598 -828.69777 0 1798400 -828.69777 -828.69777 5.6471193e-06 2.5032513e-06 8.6812587e-06 5.7568479e-06 -828.69777 0 1798459 -828.69777 -828.69777 -1.7916063e-07 9.7876686e-08 -4.3699566e-07 -1.9836292e-07 -828.69777 0 Loop time of 1.28446 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.694260098 -828.697772258 -828.697772258 Force two-norm initial, final = 2.74775 5.85e-10 Force max component initial, final = 1.86705 5.12499e-10 Final line search alpha, max atom move = 1 5.12499e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97727 | 0.97727 | 0.97727 | 0.0 | 76.08 Neigh | 0.15259 | 0.15259 | 0.15259 | 0.0 | 11.88 Comm | 0.046693 | 0.046693 | 0.046693 | 0.0 | 3.64 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.107 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 170 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 : 1798459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798459 -828.62356 -828.62356 256.64959 -1400.4129 1313.2532 857.10849 -828.62356 0 1798500 -828.62486 -828.62486 25.438227 117.14956 34.642277 -75.477156 -828.62486 0 1798600 -828.62492 -828.62492 1.2607759 1.4214765 2.703094 -0.3422428 -828.62492 0 1798700 -828.62492 -828.62492 -2.1698887 1.2793474 -2.0425637 -5.7464499 -828.62492 0 1798800 -828.62492 -828.62492 -0.0038213521 0.023501847 -0.028763731 -0.0062021727 -828.62492 0 1798900 -828.62492 -828.62492 0.00039335578 0.0035612235 -0.0058392621 0.0034581059 -828.62492 0 1798984 -828.62492 -828.62492 1.1659243e-05 -2.7795331e-06 1.4959925e-05 2.2797338e-05 -828.62492 0 Loop time of 0.765001 on 1 procs for 525 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 = -828.623556076 -828.624916967 -828.624916967 Force two-norm initial, final = 2.48671 5.1734e-08 Force max component initial, final = 1.64263 2.67396e-08 Final line search alpha, max atom move = 1 2.67396e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57747 | 0.57747 | 0.57747 | 0.0 | 75.49 Neigh | 0.094869 | 0.094869 | 0.094869 | 0.0 | 12.40 Comm | 0.027984 | 0.027984 | 0.027984 | 0.0 | 3.66 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.06 Other | | 0.06413 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798984 -828.38119 -828.38119 988.22521 -1334.4715 1444.3496 2854.7976 -828.38119 0 1799000 -828.38992 -828.38992 -59.296658 -187.96664 284.62884 -274.55218 -828.38992 0 1799100 -828.39171 -828.39171 -28.437094 -46.609522 -7.229853 -31.471906 -828.39171 0 1799200 -828.39175 -828.39175 1.3939245 0.15481374 3.1825989 0.8443609 -828.39175 0 1799300 -828.39175 -828.39175 1.2539407 -2.9339572 5.2356234 1.460156 -828.39175 0 1799400 -828.39175 -828.39175 0.21747299 0.42957015 -0.056677516 0.27952634 -828.39175 0 1799500 -828.39175 -828.39175 0.047029954 0.04782196 0.024997346 0.068270556 -828.39175 0 1799576 -828.39175 -828.39175 0.083277449 -0.12104043 0.16806804 0.20280474 -828.39175 0 Loop time of 0.911599 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.381192528 -828.391746762 -828.391746762 Force two-norm initial, final = 4.19123 0.000342958 Force max component initial, final = 3.34874 0.000237881 Final line search alpha, max atom move = 1 0.000237881 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66166 | 0.66166 | 0.66166 | 0.0 | 72.58 Neigh | 0.1427 | 0.1427 | 0.1427 | 0.0 | 15.65 Comm | 0.033893 | 0.033893 | 0.033893 | 0.0 | 3.72 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.06 Other | | 0.0727 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1799576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799576 -828.67139 -828.67139 -1194.6513 -232.15586 -50.695716 -3301.1023 -828.67139 0 1799600 -828.68437 -828.68437 -580.92062 -1015.1421 -282.35812 -445.26167 -828.68437 0 1799700 -828.68612 -828.68612 -71.752879 -115.83177 -22.212451 -77.214416 -828.68612 0 1799800 -828.68631 -828.68631 -6.0235053 -13.10376 -1.3213498 -3.6454063 -828.68631 0 1799900 -828.68631 -828.68631 -10.40468 -6.301574 -16.083807 -8.828659 -828.68631 0 1800000 -828.68631 -828.68631 -0.031923228 -0.41396029 1.6168919 -1.2987013 -828.68631 0 1800100 -828.68631 -828.68631 -0.013755042 0.31843322 0.75895052 -1.1186489 -828.68631 0 1800200 -828.68631 -828.68631 -0.074835813 0.13892308 -0.38463684 0.02120632 -828.68631 0 1800300 -828.68631 -828.68631 0.0011028042 -0.0040462159 -0.0012049497 0.0085595783 -828.68631 0 1800400 -828.68631 -828.68631 -0.00017495152 0.0002138498 -0.00057339711 -0.00016530725 -828.68631 0 1800500 -828.68631 -828.68631 -5.1811697e-08 -5.6443879e-07 4.3410646e-07 -2.510276e-08 -828.68631 0 1800600 -828.68631 -828.68631 -2.1475363e-07 -2.5949266e-07 1.0236035e-09 -3.8579185e-07 -828.68631 0 1800623 -828.68631 -828.68631 -7.2966114e-09 -1.0627759e-08 -2.2219104e-08 1.0957029e-08 -828.68631 0 Loop time of 1.50492 on 1 procs for 1047 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 = -828.671387904 -828.686312347 -828.686312347 Force two-norm initial, final = 4.04913 3.90924e-11 Force max component initial, final = 3.87295 2.60606e-11 Final line search alpha, max atom move = 1 2.60606e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1739 | 1.1739 | 1.1739 | 0.0 | 78.00 Neigh | 0.14717 | 0.14717 | 0.14717 | 0.0 | 9.78 Comm | 0.054166 | 0.054166 | 0.054166 | 0.0 | 3.60 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.06 Other | | 0.1285 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800623 -828.38442 -828.38442 1248.7121 -1368.7247 1585.5417 3529.3193 -828.38442 0 1800700 -828.39972 -828.39972 6.4255588 12.289874 7.7595696 -0.772767 -828.39972 0 1800800 -828.40001 -828.40001 5.0259121 6.2893152 -12.12864 20.917061 -828.40001 0 1800900 -828.40002 -828.40002 0.69790353 -11.91417 7.884972 6.1229086 -828.40002 0 1801000 -828.40002 -828.40002 0.050594162 0.42200888 -0.27980686 0.0095804728 -828.40002 0 1801100 -828.40002 -828.40002 -0.26478548 0.089609694 -0.228187 -0.65577913 -828.40002 0 1801200 -828.40002 -828.40002 0.00090037561 0.061907299 0.013166228 -0.0723724 -828.40002 0 1801300 -828.40002 -828.40002 -0.014295267 -0.02736487 -0.017119356 0.0015984238 -828.40002 0 1801400 -828.40002 -828.40002 9.9343851e-05 -4.6215588e-05 0.00024611901 9.8128127e-05 -828.40002 0 1801500 -828.40002 -828.40002 7.4715872e-07 6.4794247e-07 9.2967547e-07 6.6385823e-07 -828.40002 0 1801505 -828.40002 -828.40002 -7.3450094e-08 -4.6894498e-08 -6.5578603e-08 -1.0787718e-07 -828.40002 0 Loop time of 1.3035 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.384415135 -828.400020262 -828.400020262 Force two-norm initial, final = 4.97232 2.07635e-10 Force max component initial, final = 4.13972 1.26527e-10 Final line search alpha, max atom move = 1 1.26527e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9879 | 0.9879 | 0.9879 | 0.0 | 75.79 Neigh | 0.16046 | 0.16046 | 0.16046 | 0.0 | 12.31 Comm | 0.04715 | 0.04715 | 0.04715 | 0.0 | 3.62 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.06 Other | | 0.1071 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 178 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801505 -828.05284 -828.05284 1495.3269 -1171.6896 1486.1472 4171.523 -828.05284 0 1801600 -828.07307 -828.07307 28.978821 115.46428 -30.014461 1.4866422 -828.07307 0 1801700 -828.07323 -828.07323 -8.5839372 -10.693931 -6.7448729 -8.3130079 -828.07323 0 1801800 -828.07324 -828.07324 1.7890671 1.6931642 4.8377358 -1.1636986 -828.07324 0 1801900 -828.07324 -828.07324 -1.0349413 0.86960805 -2.0307722 -1.9436598 -828.07324 0 1802000 -828.07324 -828.07324 -0.10572532 0.69177129 -0.73514167 -0.27380556 -828.07324 0 1802056 -828.07324 -828.07324 0.13486883 0.12002629 0.19760027 0.086979919 -828.07324 0 Loop time of 0.880193 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.052840523 -828.073239556 -828.073239556 Force two-norm initial, final = 5.56251 0.000303275 Force max component initial, final = 4.89412 0.000231868 Final line search alpha, max atom move = 1 0.000231868 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61115 | 0.61115 | 0.61115 | 0.0 | 69.43 Neigh | 0.1681 | 0.1681 | 0.1681 | 0.0 | 19.10 Comm | 0.033297 | 0.033297 | 0.033297 | 0.0 | 3.78 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.06 Other | | 0.06707 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 185 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802056 -827.73605 -827.73605 1469.2794 -975.55215 1281.0778 4102.3126 -827.73605 0 1802100 -827.75447 -827.75447 184.17842 552.94082 385.94102 -386.34658 -827.75447 0 1802200 -827.75533 -827.75533 60.521613 -9.7689103 145.28076 46.052986 -827.75533 0 1802300 -827.75542 -827.75542 16.251042 18.667098 25.85963 4.2263983 -827.75542 0 1802400 -827.75542 -827.75542 -5.7272325 -5.7306214 -7.6911812 -3.7598949 -827.75542 0 1802500 -827.75542 -827.75542 -0.19754568 -1.3874159 -0.10399204 0.89877086 -827.75542 0 1802600 -827.75542 -827.75542 -0.0063173682 -0.033061256 0.01536211 -0.0012529588 -827.75542 0 1802700 -827.75542 -827.75542 -0.013637779 -0.014165385 -0.0075632347 -0.019184719 -827.75542 0 1802800 -827.75542 -827.75542 -2.8085179e-06 -0.00088113488 -0.0009090145 0.0017817238 -827.75542 0 1802900 -827.75542 -827.75542 -6.4219009e-07 -2.2198957e-07 -8.3699078e-07 -8.6758992e-07 -827.75542 0 1802933 -827.75542 -827.75542 -6.947465e-08 -7.5337872e-08 -5.2433639e-08 -8.0652441e-08 -827.75542 0 Loop time of 1.31278 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.736053737 -827.755422681 -827.755422681 Force two-norm initial, final = 5.35731 1.73348e-10 Force max component initial, final = 4.81423 9.46443e-11 Final line search alpha, max atom move = 1 9.46443e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97344 | 0.97344 | 0.97344 | 0.0 | 74.15 Neigh | 0.184 | 0.184 | 0.184 | 0.0 | 14.02 Comm | 0.048077 | 0.048077 | 0.048077 | 0.0 | 3.66 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.05 Other | | 0.1064 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 203 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1802933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802933 -827.46228 -827.46228 1265.0421 -793.90492 1032.1906 3556.8407 -827.46228 0 1803000 -827.47673 -827.47673 93.969689 116.29595 44.539233 121.07389 -827.47673 0 1803100 -827.47706 -827.47706 16.826042 33.922342 50.611748 -34.055963 -827.47706 0 1803200 -827.47707 -827.47707 2.4638764 1.5738701 -11.549276 17.367035 -827.47707 0 1803300 -827.47707 -827.47707 0.92965969 2.0956073 2.0958252 -1.4024534 -827.47707 0 1803400 -827.47707 -827.47707 0.11645408 0.27477867 -0.12423055 0.19881412 -827.47707 0 1803500 -827.47707 -827.47707 0.16296678 -0.010583629 0.75578788 -0.25630392 -827.47707 0 1803600 -827.47707 -827.47707 0.040897594 0.090839012 0.03871466 -0.00686089 -827.47707 0 1803700 -827.47707 -827.47707 0.00027176744 -0.00027326204 -0.0037559709 0.0048445353 -827.47707 0 1803800 -827.47707 -827.47707 -1.1474642e-05 0.00011271961 -0.00024953172 0.00010238818 -827.47707 0 1803878 -827.47707 -827.47707 4.3066637e-07 -7.3482597e-08 -5.9925121e-07 1.9647329e-06 -827.47707 0 Loop time of 1.39487 on 1 procs for 945 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.462280453 -827.477067471 -827.477067471 Force two-norm initial, final = 4.61003 2.84446e-09 Force max component initial, final = 4.17524 2.30624e-09 Final line search alpha, max atom move = 1 2.30624e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0594 | 1.0594 | 1.0594 | 0.0 | 75.95 Neigh | 0.16949 | 0.16949 | 0.16949 | 0.0 | 12.15 Comm | 0.050269 | 0.050269 | 0.050269 | 0.0 | 3.60 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.06 Other | | 0.1147 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 187 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 : 1803878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803878 -827.24634 -827.24634 1045.0403 -541.33163 807.9058 2868.5469 -827.24634 0 1803900 -827.25494 -827.25494 -184.02395 -208.67075 -185.40441 -157.99668 -827.25494 0 1804000 -827.2558 -827.2558 19.287058 2.9671005 80.199504 -25.305429 -827.2558 0 1804100 -827.25584 -827.25584 1.9089642 1.5975561 0.51930741 3.6100293 -827.25584 0 1804200 -827.25584 -827.25584 0.95903503 2.3161041 0.73776174 -0.17676079 -827.25584 0 1804300 -827.25584 -827.25584 0.23749635 0.11163227 0.43393076 0.166926 -827.25584 0 1804400 -827.25584 -827.25584 0.061351967 0.046674776 0.050813537 0.086567587 -827.25584 0 1804500 -827.25584 -827.25584 0.037823994 0.12640246 0.0070191496 -0.019949629 -827.25584 0 1804600 -827.25584 -827.25584 0.017181313 0.0071650015 0.027177002 0.017201936 -827.25584 0 1804700 -827.25584 -827.25584 0.00067945677 0.0032429206 -0.0020888484 0.0008842981 -827.25584 0 1804800 -827.25584 -827.25584 1.320343e-05 -1.751346e-05 2.4175642e-05 3.2948108e-05 -827.25584 0 1804895 -827.25584 -827.25584 -2.0686419e-06 -9.5552303e-06 3.1549647e-06 1.9434006e-07 -827.25584 0 Loop time of 1.44108 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.246341776 -827.255837746 -827.255837746 Force two-norm initial, final = 3.68499 3.61138e-08 Force max component initial, final = 3.36809 1.12221e-08 Final line search alpha, max atom move = 1 1.12221e-08 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.134 | 1.134 | 1.134 | 0.0 | 78.69 Neigh | 0.13093 | 0.13093 | 0.13093 | 0.0 | 9.09 Comm | 0.051442 | 0.051442 | 0.051442 | 0.0 | 3.57 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.06 Other | | 0.1236 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 145 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804895 -827.09603 -827.09603 696.46089 -413.21699 523.15542 1979.4442 -827.09603 0 1804900 -827.09877 -827.09877 -1742.7886 -2176.2386 -1037.4138 -2014.7135 -827.09877 0 1805000 -827.10061 -827.10061 -33.181194 142.49899 -175.10891 -66.933665 -827.10061 0 1805100 -827.10067 -827.10067 -1.1752357 0.37714509 -1.2217274 -2.6811249 -827.10067 0 1805200 -827.10067 -827.10067 -0.95194742 -1.7700852 -0.91277842 -0.17297862 -827.10067 0 1805300 -827.10067 -827.10067 0.074892442 0.20631228 -0.012949864 0.031314905 -827.10067 0 1805400 -827.10067 -827.10067 0.067764195 -0.034798529 0.10572499 0.13236612 -827.10067 0 1805500 -827.10067 -827.10067 0.033440355 0.058516402 -0.011980809 0.053785471 -827.10067 0 1805600 -827.10067 -827.10067 0.00040288925 -0.00076295367 0.000939374 0.0010322474 -827.10067 0 1805641 -827.10067 -827.10067 0.04446704 0.052808998 0.071984067 0.0086080543 -827.10067 0 Loop time of 1.06611 on 1 procs for 746 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 = -827.096033559 -827.100668879 -827.100668879 Force two-norm initial, final = 2.54283 0.000106229 Force max component initial, final = 2.32463 8.45473e-05 Final line search alpha, max atom move = 1 8.45473e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82542 | 0.82542 | 0.82542 | 0.0 | 77.42 Neigh | 0.11124 | 0.11124 | 0.11124 | 0.0 | 10.43 Comm | 0.038738 | 0.038738 | 0.038738 | 0.0 | 3.63 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.06 Other | | 0.08993 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805641 -827.0146 -827.0146 359.34864 -226.58716 250.06931 1054.5638 -827.0146 0 1805700 -827.01594 -827.01594 -19.823731 -72.696938 27.649415 -14.42367 -827.01594 0 1805800 -827.01598 -827.01598 4.328999 -0.20390304 5.2988746 7.8920253 -827.01598 0 1805900 -827.01598 -827.01598 -1.0756919 0.066604057 -3.1284457 -0.16523394 -827.01598 0 1806000 -827.01598 -827.01598 0.062884634 0.11536855 -0.10455413 0.17783948 -827.01598 0 1806100 -827.01598 -827.01598 -0.017477461 -0.14289144 0.29571472 -0.20525567 -827.01598 0 1806200 -827.01598 -827.01598 -0.00034767333 -0.00068057417 -0.00084230993 0.0004798641 -827.01598 0 1806300 -827.01598 -827.01598 -0.00010280031 -0.00065231449 -0.00012662612 0.00047053966 -827.01598 0 1806400 -827.01598 -827.01598 -1.4968255e-06 -7.7965881e-07 -2.6170084e-06 -1.0938094e-06 -827.01598 0 1806500 -827.01598 -827.01598 4.712085e-09 6.8472919e-08 -1.1534214e-08 -4.280245e-08 -827.01598 0 1806502 -827.01598 -827.01598 -2.3574467e-09 3.313084e-10 -7.109806e-09 -2.9384236e-10 -827.01598 0 Loop time of 1.19889 on 1 procs for 861 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 = -827.01460453 -827.015978105 -827.015978105 Force two-norm initial, final = 1.35036 1.1034e-11 Force max component initial, final = 1.23864 8.35138e-12 Final line search alpha, max atom move = 1 8.35138e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95396 | 0.95396 | 0.95396 | 0.0 | 79.57 Neigh | 0.095853 | 0.095853 | 0.095853 | 0.0 | 8.00 Comm | 0.043049 | 0.043049 | 0.043049 | 0.0 | 3.59 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.06 Other | | 0.1051 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59576 ave 59576 max 59576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59576 Ave neighs/atom = 513.586 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806502 -827.00309 -827.00309 60.042129 -33.202023 44.185546 169.14287 -827.00309 0 1806600 -827.00313 -827.00313 -5.9113882 -8.9588186 -1.2856776 -7.4896683 -827.00313 0 1806700 -827.00313 -827.00313 -0.14500945 0.28878028 -0.75209388 0.02828524 -827.00313 0 1806800 -827.00313 -827.00313 -0.24501765 -0.4933359 -0.0020090682 -0.23970799 -827.00313 0 1806900 -827.00313 -827.00313 0.007313039 0.054841091 0.024515355 -0.057417329 -827.00313 0 1807000 -827.00313 -827.00313 0.00044903762 0.00038557699 0.00059895026 0.00036258559 -827.00313 0 1807100 -827.00313 -827.00313 -9.3094243e-07 -5.3937806e-06 -2.3138242e-07 2.8323357e-06 -827.00313 0 1807200 -827.00313 -827.00313 -2.835611e-07 2.0440155e-06 -1.5968967e-06 -1.2978021e-06 -827.00313 0 1807300 -827.00313 -827.00313 3.8856607e-08 1.1927499e-07 -3.2268672e-08 2.9563508e-08 -827.00313 0 1807373 -827.00313 -827.00313 1.5837704e-08 1.9955115e-08 2.80725e-08 -5.1450321e-10 -827.00313 0 Loop time of 1.15612 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.003090672 -827.003126438 -827.003126438 Force two-norm initial, final = 0.216975 5.50251e-11 Force max component initial, final = 0.198681 3.29753e-11 Final line search alpha, max atom move = 1 3.29753e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97071 | 0.97071 | 0.97071 | 0.0 | 83.96 Neigh | 0.037251 | 0.037251 | 0.037251 | 0.0 | 3.22 Comm | 0.04016 | 0.04016 | 0.04016 | 0.0 | 3.47 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.07 Other | | 0.1071 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1807373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807373 -827.06177 -827.06177 -244.48231 132.32936 -148.54124 -717.23505 -827.06177 0 1807400 -827.06235 -827.06235 -60.095507 -123.84815 -33.602434 -22.835938 -827.06235 0 1807500 -827.0624 -827.0624 9.4507557 -12.413028 8.7414009 32.023894 -827.0624 0 1807600 -827.0624 -827.0624 0.78202522 1.3691864 0.79055193 0.18633731 -827.0624 0 1807700 -827.0624 -827.0624 0.22815585 0.88708901 -0.542575 0.33995355 -827.0624 0 1807800 -827.0624 -827.0624 0.044536515 0.04379322 0.010899244 0.078917081 -827.0624 0 1807900 -827.0624 -827.0624 -0.0043037599 -0.006551893 -0.012726297 0.0063669102 -827.0624 0 1808000 -827.0624 -827.0624 -2.1239834e-05 5.6417042e-05 1.5879594e-06 -0.0001217245 -827.0624 0 1808024 -827.0624 -827.0624 -2.3649884e-06 1.1724715e-05 -4.1391617e-06 -1.4680519e-05 -827.0624 0 Loop time of 0.932455 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.061769171 -827.062402928 -827.062402928 Force two-norm initial, final = 0.906942 5.16048e-08 Force max component initial, final = 0.8425 1.72446e-08 Final line search alpha, max atom move = 1 1.72446e-08 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72229 | 0.72229 | 0.72229 | 0.0 | 77.46 Neigh | 0.097827 | 0.097827 | 0.097827 | 0.0 | 10.49 Comm | 0.033362 | 0.033362 | 0.033362 | 0.0 | 3.58 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.06 Other | | 0.07829 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 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 : 1808024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808024 -827.19011 -827.19011 -547.2037 348.78405 -414.62338 -1575.7718 -827.19011 0 1808100 -827.19317 -827.19317 6.2997586 -15.586535 -7.6732292 42.15904 -827.19317 0 1808200 -827.19321 -827.19321 15.619569 9.2058529 16.307698 21.345158 -827.19321 0 1808300 -827.19321 -827.19321 0.60778126 2.463241 1.4034175 -2.0433147 -827.19321 0 1808400 -827.19321 -827.19321 -0.0064045435 -0.0014299397 0.016598125 -0.034381816 -827.19321 0 1808500 -827.19321 -827.19321 -0.030853735 -0.01630402 -0.041798228 -0.034458956 -827.19321 0 1808600 -827.19321 -827.19321 -0.00010921898 -0.002534679 0.00075056978 0.0014564522 -827.19321 0 1808700 -827.19321 -827.19321 0.00066135823 0.0009114383 0.0003383385 0.00073429788 -827.19321 0 1808800 -827.19321 -827.19321 2.3786792e-07 2.8688409e-07 2.1417452e-07 2.1254514e-07 -827.19321 0 1808849 -827.19321 -827.19321 -1.2131618e-08 -1.6727881e-08 4.878328e-09 -2.4545301e-08 -827.19321 0 Loop time of 1.16546 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.190112008 -827.193213803 -827.193213803 Force two-norm initial, final = 2.02724 5.90896e-11 Force max component initial, final = 1.85089 2.88311e-11 Final line search alpha, max atom move = 1 2.88311e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91767 | 0.91767 | 0.91767 | 0.0 | 78.74 Neigh | 0.10524 | 0.10524 | 0.10524 | 0.0 | 9.03 Comm | 0.041898 | 0.041898 | 0.041898 | 0.0 | 3.60 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.06 Other | | 0.09977 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808849 -827.38507 -827.38507 -837.36994 478.13615 -628.87327 -2361.3727 -827.38507 0 1808900 -827.39197 -827.39197 -104.06725 -36.408244 -242.62985 -33.163648 -827.39197 0 1809000 -827.39218 -827.39218 8.2794662 2.6604386 0.83596786 21.341992 -827.39218 0 1809100 -827.39219 -827.39219 -0.22182813 -0.3479024 -0.8220696 0.50448762 -827.39219 0 1809200 -827.39219 -827.39219 0.16928176 0.12626676 0.17008806 0.21149045 -827.39219 0 1809300 -827.39219 -827.39219 0.27433039 0.55235785 0.18913761 0.081495722 -827.39219 0 1809400 -827.39219 -827.39219 0.069934165 -0.023860514 0.14755184 0.086111171 -827.39219 0 1809500 -827.39219 -827.39219 0.028269434 0.068208835 0.086498235 -0.069898769 -827.39219 0 1809600 -827.39219 -827.39219 -0.058161563 -0.034974658 -0.095305116 -0.044204914 -827.39219 0 1809700 -827.39219 -827.39219 -0.0012479464 -0.00087972802 -0.0015933386 -0.0012707727 -827.39219 0 1809798 -827.39219 -827.39219 7.0944983e-06 1.2596717e-05 -6.7174958e-06 1.5404274e-05 -827.39219 0 Loop time of 1.35546 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.385073194 -827.39218754 -827.39218754 Force two-norm initial, final = 3.03052 2.47428e-08 Force max component initial, final = 2.77332 1.8092e-08 Final line search alpha, max atom move = 1 1.8092e-08 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0586 | 1.0586 | 1.0586 | 0.0 | 78.10 Neigh | 0.13117 | 0.13117 | 0.13117 | 0.0 | 9.68 Comm | 0.04878 | 0.04878 | 0.04878 | 0.0 | 3.60 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.06 Other | | 0.1158 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 144 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809798 -827.63997 -827.63997 -1076.8022 648.84049 -845.63514 -3033.6119 -827.63997 0 1809800 -827.64072 -827.64072 -447.81793 -765.37938 -556.88095 -21.193464 -827.64072 0 1809900 -827.6519 -827.6519 -48.469094 -89.835211 -28.830863 -26.741207 -827.6519 0 1810000 -827.65198 -827.65198 6.3751231 1.9939336 4.6867878 12.444648 -827.65198 0 1810100 -827.65199 -827.65199 -0.93089047 -2.2975657 -0.30701542 -0.18809029 -827.65199 0 1810200 -827.65199 -827.65199 0.24527297 0.17957736 0.23735116 0.3188904 -827.65199 0 1810300 -827.65199 -827.65199 0.13629113 0.018983504 0.1228708 0.26701908 -827.65199 0 1810400 -827.65199 -827.65199 0.002113159 0.039202391 -0.0094078639 -0.02345505 -827.65199 0 1810500 -827.65199 -827.65199 4.6290042e-05 2.4410869e-05 3.0332229e-05 8.4127029e-05 -827.65199 0 1810600 -827.65199 -827.65199 1.3579212e-07 -5.2593405e-08 7.1116483e-08 3.8885327e-07 -827.65199 0 1810633 -827.65199 -827.65199 -4.6111591e-08 -4.6509358e-08 -3.3838095e-08 -5.7987319e-08 -827.65199 0 Loop time of 1.25224 on 1 procs for 835 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 = -827.639971349 -827.651985971 -827.651985971 Force two-norm initial, final = 3.91287 9.76394e-11 Force max component initial, final = 3.56221 6.80934e-11 Final line search alpha, max atom move = 1 6.80934e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94112 | 0.94112 | 0.94112 | 0.0 | 75.15 Neigh | 0.16327 | 0.16327 | 0.16327 | 0.0 | 13.04 Comm | 0.04565 | 0.04565 | 0.04565 | 0.0 | 3.65 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.05 Other | | 0.1013 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 162 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810633 -827.94284 -827.94284 -1259.5852 809.13912 -1058.5495 -3529.3451 -827.94284 0 1810700 -827.95891 -827.95891 -279.76839 -339.23735 -70.645881 -429.42195 -827.95891 0 1810800 -827.95942 -827.95942 12.759686 21.340427 -37.761775 54.700405 -827.95942 0 1810900 -827.95943 -827.95943 4.1252786 4.9709587 14.600849 -7.1959723 -827.95943 0 1811000 -827.95943 -827.95943 -2.6727278 -2.8871443 -2.2356016 -2.8954375 -827.95943 0 1811100 -827.95943 -827.95943 0.10739548 0.10168537 0.14019501 0.080306071 -827.95943 0 1811200 -827.95943 -827.95943 0.00062852684 0.0042654877 -0.0061763143 0.0037964071 -827.95943 0 1811219 -827.95943 -827.95943 -0.00041454879 0.0044323056 -0.0050129254 -0.00066302652 -827.95943 0 Loop time of 0.900183 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.942840892 -827.959428667 -827.959428667 Force two-norm initial, final = 4.58921 7.97892e-06 Force max component initial, final = 4.14337 5.88386e-06 Final line search alpha, max atom move = 1 5.88386e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65285 | 0.65285 | 0.65285 | 0.0 | 72.52 Neigh | 0.14084 | 0.14084 | 0.14084 | 0.0 | 15.65 Comm | 0.034677 | 0.034677 | 0.034677 | 0.0 | 3.85 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.05 Other | | 0.07119 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 154 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 : 1811219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811219 -828.27053 -828.27053 -1350.3105 988.98258 -1249.4698 -3790.4443 -828.27053 0 1811300 -828.28936 -828.28936 -34.969891 -24.506214 -46.904317 -33.499142 -828.28936 0 1811400 -828.28962 -828.28962 -4.646849 0.26562903 -0.9897463 -13.21643 -828.28962 0 1811500 -828.28962 -828.28962 -1.5106808 0.30458621 -5.8192586 0.98263 -828.28962 0 1811600 -828.28962 -828.28962 2.7916963 12.803899 -2.1120646 -2.3167459 -828.28962 0 1811700 -828.28962 -828.28962 0.00079597815 -0.0049977219 0.014157906 -0.0067722501 -828.28962 0 1811800 -828.28962 -828.28962 0.000335138 0.0024257187 -0.0019797702 0.00055946557 -828.28962 0 1811839 -828.28962 -828.28962 1.3574771e-06 8.0650591e-06 6.1335001e-07 -4.6059778e-06 -828.28962 0 Loop time of 0.930716 on 1 procs for 620 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 = -828.270525578 -828.289620033 -828.289620033 Force two-norm initial, final = 4.99369 2.55503e-08 Force max component initial, final = 4.44872 9.4617e-09 Final line search alpha, max atom move = 1 9.4617e-09 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69041 | 0.69041 | 0.69041 | 0.0 | 74.18 Neigh | 0.12901 | 0.12901 | 0.12901 | 0.0 | 13.86 Comm | 0.035429 | 0.035429 | 0.035429 | 0.0 | 3.81 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.06 Other | | 0.07521 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 142 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811839 -828.58313 -828.58313 -1260.804 1171.0426 -1405.6895 -3547.765 -828.58313 0 1811900 -828.59942 -828.59942 97.365262 38.981179 95.374527 157.74008 -828.59942 0 1812000 -828.60012 -828.60012 -4.895982 10.604542 -9.9743378 -15.318151 -828.60012 0 1812100 -828.60012 -828.60012 -0.13402597 -5.2284649 0.83132939 3.9950576 -828.60012 0 1812200 -828.60012 -828.60012 -0.41708147 -0.71987534 -0.05894488 -0.47242418 -828.60012 0 1812300 -828.60012 -828.60012 0.11081114 0.014119644 0.28718065 0.03113313 -828.60012 0 1812400 -828.60012 -828.60012 0.32024631 0.17666568 0.3935651 0.39050816 -828.60012 0 1812500 -828.60012 -828.60012 0.21032794 0.068546115 0.23220311 0.33023458 -828.60012 0 1812600 -828.60012 -828.60012 -0.021914807 0.07655685 -0.047094397 -0.095206875 -828.60012 0 1812700 -828.60012 -828.60012 9.8827004e-05 -5.2418754e-05 3.8273575e-05 0.00031062619 -828.60012 0 1812800 -828.60012 -828.60012 0.00019599028 0.00016113115 0.00040193127 2.4908417e-05 -828.60012 0 1812900 -828.60012 -828.60012 2.3272805e-07 5.3422526e-07 2.0892761e-07 -4.4968725e-08 -828.60012 0 1812923 -828.60012 -828.60012 -4.9542737e-08 -6.8705321e-08 2.5064359e-08 -1.0498725e-07 -828.60012 0 Loop time of 1.55597 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.583130596 -828.600123175 -828.600123175 Force two-norm initial, final = 4.83759 6.4666e-10 Force max component initial, final = 4.16275 1.26581e-10 Final line search alpha, max atom move = 1 1.26581e-10 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2224 | 1.2224 | 1.2224 | 0.0 | 78.56 Neigh | 0.14114 | 0.14114 | 0.14114 | 0.0 | 9.07 Comm | 0.056948 | 0.056948 | 0.056948 | 0.0 | 3.66 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.06 Other | | 0.1343 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 154 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812923 -828.81938 -828.81938 -910.92246 1350.6258 -1485.5198 -2597.8733 -828.81938 0 1813000 -828.8287 -828.8287 -35.948096 -56.944667 56.415484 -107.31511 -828.8287 0 1813100 -828.82892 -828.82892 1.2030561 -0.15010955 7.5271449 -3.7678669 -828.82892 0 1813200 -828.82892 -828.82892 -0.96371082 0.047239888 -1.314489 -1.6238834 -828.82892 0 1813300 -828.82892 -828.82892 0.0029176259 0.014155051 0.020201277 -0.02560345 -828.82892 0 1813400 -828.82892 -828.82892 0.0030490622 0.036056008 -0.11009889 0.083190067 -828.82892 0 1813418 -828.82892 -828.82892 -0.078347167 -0.071538974 -0.0113643 -0.15213823 -828.82892 0 Loop time of 0.750334 on 1 procs for 495 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 = -828.819379875 -828.828922231 -828.828922231 Force two-norm initial, final = 3.95674 0.000205123 Force max component initial, final = 3.04743 0.000178476 Final line search alpha, max atom move = 1 0.000178476 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55628 | 0.55628 | 0.55628 | 0.0 | 74.14 Neigh | 0.10453 | 0.10453 | 0.10453 | 0.0 | 13.93 Comm | 0.028325 | 0.028325 | 0.028325 | 0.0 | 3.78 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.05 Other | | 0.06069 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 114 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813418 -828.90123 -828.90123 -264.40956 1481.5552 -1445.9504 -828.83348 -828.90123 0 1813500 -828.90259 -828.90259 4.6465052 10.811558 -37.76924 40.897198 -828.90259 0 1813600 -828.90261 -828.90261 -0.33071339 -1.3238516 -0.97468444 1.3063959 -828.90261 0 1813700 -828.90261 -828.90261 1.5211483 -0.29314916 3.5297395 1.3268547 -828.90261 0 1813800 -828.90261 -828.90261 -0.05665158 -0.11117193 -0.029857063 -0.028925749 -828.90261 0 1813900 -828.90261 -828.90261 -0.0055625493 -0.0031143658 -0.011038233 -0.0025350496 -828.90261 0 1814000 -828.90261 -828.90261 -0.00016012423 -0.0002559392 0.00022494835 -0.00044938183 -828.90261 0 1814032 -828.90261 -828.90261 -1.992106e-05 -7.5242824e-06 -3.3665764e-05 -1.8573134e-05 -828.90261 0 Loop time of 0.890758 on 1 procs for 614 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 = -828.901229584 -828.902607508 -828.902607508 Force two-norm initial, final = 2.63363 4.9419e-08 Force max component initial, final = 1.73762 3.94902e-08 Final line search alpha, max atom move = 1 3.94902e-08 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69083 | 0.69083 | 0.69083 | 0.0 | 77.55 Neigh | 0.092138 | 0.092138 | 0.092138 | 0.0 | 10.34 Comm | 0.032603 | 0.032603 | 0.032603 | 0.0 | 3.66 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.06 Other | | 0.07455 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814032 -828.76066 -828.76066 630.11262 1517.883 -1282.635 1655.0899 -828.76066 0 1814100 -828.76415 -828.76415 -140.30018 -227.36573 -220.98859 27.453773 -828.76415 0 1814200 -828.76423 -828.76423 -3.9418821 -5.2902825 -7.8424022 1.3070386 -828.76423 0 1814300 -828.76423 -828.76423 2.5855792 0.16039989 3.6644187 3.931919 -828.76423 0 1814400 -828.76423 -828.76423 0.17462528 -1.1719011 0.96073026 0.73504668 -828.76423 0 1814500 -828.76423 -828.76423 -0.00050087138 -0.0017741491 -0.00016199735 0.00043353232 -828.76423 0 1814600 -828.76423 -828.76423 -5.619313e-05 -0.00047034528 0.0004100243 -0.00010825842 -828.76423 0 1814653 -828.76423 -828.76423 4.7806101e-06 -3.8924826e-05 1.9923413e-06 5.1274314e-05 -828.76423 0 Loop time of 0.920079 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.76066356 -828.764234978 -828.764234978 Force two-norm initial, final = 3.08497 7.60604e-08 Force max component initial, final = 1.94105 6.01319e-08 Final line search alpha, max atom move = 1 6.01319e-08 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69739 | 0.69739 | 0.69739 | 0.0 | 75.80 Neigh | 0.11229 | 0.11229 | 0.11229 | 0.0 | 12.20 Comm | 0.034177 | 0.034177 | 0.034177 | 0.0 | 3.71 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.07556 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814653 -828.38307 -828.38307 1601.3238 1383.7933 -1001.411 4421.589 -828.38307 0 1814700 -828.40524 -828.40524 36.570644 106.91253 54.653276 -51.853872 -828.40524 0 1814800 -828.40664 -828.40664 22.633763 16.627103 25.016299 26.257886 -828.40664 0 1814900 -828.40665 -828.40665 4.2454201 6.4553951 17.841958 -11.561092 -828.40665 0 1815000 -828.40665 -828.40665 0.083811092 0.26187985 -0.19503371 0.18458714 -828.40665 0 1815100 -828.40665 -828.40665 0.025205201 0.2248911 -0.16745371 0.01817821 -828.40665 0 1815200 -828.40665 -828.40665 0.030026995 0.03587362 0.029589234 0.024618129 -828.40665 0 1815300 -828.40665 -828.40665 1.0938051e-05 -0.00079124281 0.0014483353 -0.00062427834 -828.40665 0 1815400 -828.40665 -828.40665 -4.1414083e-07 -1.6732422e-05 1.8202911e-07 1.530797e-05 -828.40665 0 1815437 -828.40665 -828.40665 1.6606408e-08 3.3288528e-08 -3.1617498e-08 4.8148193e-08 -828.40665 0 Loop time of 1.1786 on 1 procs for 784 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 = -828.383073445 -828.406648837 -828.406648837 Force two-norm initial, final = 5.77156 8.96766e-11 Force max component initial, final = 5.18613 5.64693e-11 Final line search alpha, max atom move = 1 5.64693e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87982 | 0.87982 | 0.87982 | 0.0 | 74.65 Neigh | 0.1582 | 0.1582 | 0.1582 | 0.0 | 13.42 Comm | 0.044386 | 0.044386 | 0.044386 | 0.0 | 3.77 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.06 Other | | 0.09537 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 173 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 : 1815437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815437 -827.82572 -827.82572 2444.9076 1108.5497 -669.2012 6895.3742 -827.82572 0 1815500 -827.877 -827.877 -196.59877 -318.87882 -805.99255 535.07506 -827.877 0 1815600 -827.87935 -827.87935 13.441315 94.369479 -31.416784 -22.628751 -827.87935 0 1815700 -827.87946 -827.87946 4.9241842 3.1130782 4.8964652 6.7630091 -827.87946 0 1815800 -827.87947 -827.87947 2.1649125 -0.96746368 5.7308735 1.7313278 -827.87947 0 1815900 -827.87947 -827.87947 -0.77145492 -0.47044029 0.91720719 -2.7611317 -827.87947 0 1816000 -827.87947 -827.87947 -0.41844834 -0.23505586 -0.48053796 -0.5397512 -827.87947 0 1816100 -827.87947 -827.87947 -0.49036136 -0.16074235 -0.81716523 -0.4931765 -827.87947 0 1816200 -827.87947 -827.87947 -0.045575805 -0.2076266 -0.11464014 0.18553932 -827.87947 0 1816300 -827.87947 -827.87947 -0.31555871 -0.1691737 -0.3741108 -0.40339161 -827.87947 0 1816400 -827.87947 -827.87947 0.12536675 0.14456696 0.070092797 0.1614405 -827.87947 0 1816500 -827.87947 -827.87947 0.043047242 0.012194214 -0.0020080713 0.11895558 -827.87947 0 1816600 -827.87947 -827.87947 0.013515654 0.019741323 0.011520469 0.0092851707 -827.87947 0 1816700 -827.87947 -827.87947 -3.5221761e-06 1.3423535e-06 -1.0769385e-06 -1.0831943e-05 -827.87947 0 1816800 -827.87947 -827.87947 -2.9467072e-06 -1.5823785e-05 -3.0153247e-06 9.9989877e-06 -827.87947 0 1816900 -827.87947 -827.87947 1.307868e-08 -1.7436091e-08 6.3932124e-08 -7.2599952e-09 -827.87947 0 1816986 -827.87947 -827.87947 -2.0332655e-09 3.7627508e-08 1.4809246e-08 -5.8536551e-08 -827.87947 0 Loop time of 2.23148 on 1 procs for 1549 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 = -827.82572122 -827.879467774 -827.879467774 Force two-norm initial, final = 8.57273 8.41052e-11 Force max component initial, final = 8.08994 6.86708e-11 Final line search alpha, max atom move = 1 6.86708e-11 Iterations, force evaluations = 1549 3098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7398 | 1.7398 | 1.7398 | 0.0 | 77.97 Neigh | 0.22049 | 0.22049 | 0.22049 | 0.0 | 9.88 Comm | 0.081456 | 0.081456 | 0.081456 | 0.0 | 3.65 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.01 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.06 Other | | 0.1881 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 241 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816986 -827.183 -827.183 2965.4859 727.3393 -382.64948 8551.7678 -827.183 0 1817000 -827.24625 -827.24625 -320.05884 -1090.6157 278.03665 -147.5975 -827.24625 0 1817100 -827.26014 -827.26014 -22.487604 -48.208124 -22.523706 3.2690174 -827.26014 0 1817200 -827.26084 -827.26084 10.283349 13.325158 12.458914 5.0659758 -827.26084 0 1817300 -827.26085 -827.26085 -0.49748567 1.9395452 -4.5927442 1.160742 -827.26085 0 1817400 -827.26085 -827.26085 0.29132104 0.42115 0.22311493 0.2296982 -827.26085 0 1817500 -827.26085 -827.26085 -0.027583841 0.02856205 -0.043860714 -0.067452859 -827.26085 0 1817600 -827.26085 -827.26085 0.0011422874 0.00037461054 -0.0022531788 0.0053054306 -827.26085 0 1817700 -827.26085 -827.26085 0.0011034283 0.0012641272 0.0009837419 0.0010624156 -827.26085 0 1817800 -827.26085 -827.26085 -1.3485456e-07 4.7462922e-07 1.4683781e-08 -8.9387668e-07 -827.26085 0 1817807 -827.26085 -827.26085 2.7916676e-07 2.9412259e-07 4.0306695e-08 5.0307098e-07 -827.26085 0 Loop time of 1.24347 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 = -827.183004661 -827.260849673 -827.260849673 Force two-norm initial, final = 10.4966 7.43131e-10 Force max component initial, final = 10.0377 5.90423e-10 Final line search alpha, max atom move = 1 5.90423e-10 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92097 | 0.92097 | 0.92097 | 0.0 | 74.06 Neigh | 0.17464 | 0.17464 | 0.17464 | 0.0 | 14.04 Comm | 0.046987 | 0.046987 | 0.046987 | 0.0 | 3.78 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.06 Other | | 0.09999 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1817807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817807 -826.53369 -826.53369 3090.2756 315.39453 -175.49578 9130.9279 -826.53369 0 1817900 -826.61987 -826.61987 25.887281 -93.575315 -93.928342 265.1655 -826.61987 0 1818000 -826.62032 -826.62032 -0.85601857 -13.695858 -3.5772708 14.705073 -826.62032 0 1818100 -826.62034 -826.62034 -1.8043096 -6.491007 -7.9392685 9.0173466 -826.62034 0 1818200 -826.62034 -826.62034 1.1554882 2.1594962 -1.6911331 2.9981013 -826.62034 0 1818300 -826.62034 -826.62034 -2.0186124 -1.651699 -2.6448788 -1.7592594 -826.62034 0 1818400 -826.62034 -826.62034 0.01659285 0.020075962 -0.083389726 0.11309231 -826.62034 0 1818500 -826.62034 -826.62034 0.067581097 0.08055043 0.062333291 0.059859569 -826.62034 0 1818600 -826.62034 -826.62034 -0.0013535452 -0.00093441215 -0.001587026 -0.0015391976 -826.62034 0 1818674 -826.62034 -826.62034 -1.3017407e-06 -3.0303189e-06 -2.7033178e-06 1.8284147e-06 -826.62034 0 Loop time of 1.32545 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.533690662 -826.620343108 -826.620343108 Force two-norm initial, final = 11.166 1.05638e-08 Force max component initial, final = 10.7232 3.56125e-09 Final line search alpha, max atom move = 1 3.56125e-09 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96893 | 0.96893 | 0.96893 | 0.0 | 73.10 Neigh | 0.20005 | 0.20005 | 0.20005 | 0.0 | 15.09 Comm | 0.050473 | 0.050473 | 0.050473 | 0.0 | 3.81 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.1051 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 219 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818674 -825.92474 -825.92474 2981.6017 0.45535847 -52.049139 8996.3987 -825.92474 0 1818700 -825.99963 -825.99963 -1292.4042 109.85111 -2273.3864 -1713.6774 -825.99963 0 1818800 -826.00708 -826.00708 17.558647 32.119938 -4.6358602 25.191862 -826.00708 0 1818900 -826.00731 -826.00731 16.518559 13.80294 66.07479 -30.322053 -826.00731 0 1819000 -826.00732 -826.00732 -0.51513632 -0.69993307 -0.95135985 0.10588396 -826.00732 0 1819100 -826.00733 -826.00733 0.29777022 0.24236609 0.96840554 -0.31746098 -826.00733 0 1819200 -826.00733 -826.00733 -0.039930487 0.25232514 -0.19639926 -0.17571734 -826.00733 0 1819300 -826.00733 -826.00733 0.024217967 0.14093274 0.017943522 -0.086222363 -826.00733 0 1819400 -826.00733 -826.00733 -0.15328965 0.0045494553 -0.2088513 -0.25556712 -826.00733 0 1819500 -826.00733 -826.00733 0.010246704 0.0051382987 -0.010215981 0.035817795 -826.00733 0 1819537 -826.00733 -826.00733 -0.032731853 -0.1332119 0.053012739 -0.017996402 -826.00733 0 Loop time of 1.30135 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.924741091 -826.007325389 -826.007325389 Force two-norm initial, final = 10.9879 0.00018642 Force max component initial, final = 10.5714 0.000156643 Final line search alpha, max atom move = 1 0.000156643 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96463 | 0.96463 | 0.96463 | 0.0 | 74.13 Neigh | 0.18024 | 0.18024 | 0.18024 | 0.0 | 13.85 Comm | 0.04974 | 0.04974 | 0.04974 | 0.0 | 3.82 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.06 Other | | 0.1058 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 197 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819537 -825.37736 -825.37736 2745.2523 -178.91409 3.7684528 8410.9024 -825.37736 0 1819600 -825.44697 -825.44697 -25.758398 -135.93902 192.89719 -134.23336 -825.44697 0 1819700 -825.44864 -825.44864 13.30164 -4.1393937 22.234416 21.809897 -825.44864 0 1819800 -825.44866 -825.44866 0.79699834 3.0087069 2.7570289 -3.3747408 -825.44866 0 1819900 -825.44866 -825.44866 0.16392737 -3.5910299 4.5878043 -0.50499236 -825.44866 0 1820000 -825.44866 -825.44866 -0.026995871 -0.28067406 0.22587904 -0.026192592 -825.44866 0 1820100 -825.44866 -825.44866 0.021171876 -0.0028409854 0.007773008 0.058583604 -825.44866 0 1820200 -825.44866 -825.44866 -0.028572094 0.0081229716 -0.012910065 -0.080929189 -825.44866 0 1820300 -825.44866 -825.44866 2.6006165e-06 -5.5729115e-05 0.00024058552 -0.00017705455 -825.44866 0 1820400 -825.44866 -825.44866 -3.6784683e-06 -3.6519536e-06 -3.6910225e-06 -3.6924287e-06 -825.44866 0 1820500 -825.44866 -825.44866 -2.8161961e-08 -1.9151848e-07 3.3573103e-08 7.345949e-08 -825.44866 0 1820600 -825.44866 -825.44866 8.6633501e-09 8.5480996e-09 -1.9967656e-08 3.7409607e-08 -825.44866 0 1820626 -825.44866 -825.44866 -1.9983854e-08 -2.1804887e-08 -3.0838379e-08 -7.3082976e-09 -825.44866 0 Loop time of 1.57027 on 1 procs for 1089 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 = -825.377356203 -825.448663466 -825.448663466 Force two-norm initial, final = 10.2674 5.15786e-11 Force max component initial, final = 9.88919 3.62766e-11 Final line search alpha, max atom move = 1 3.62766e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 77.19 Neigh | 0.16466 | 0.16466 | 0.16466 | 0.0 | 10.49 Comm | 0.058663 | 0.058663 | 0.058663 | 0.0 | 3.74 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.06 Other | | 0.1337 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 181 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 : 1820626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820626 -824.89956 -824.89956 2457.7253 -273.88999 44.204625 7602.8613 -824.89956 0 1820700 -824.956 -824.956 -115.3791 -211.50142 -402.37477 267.73889 -824.956 0 1820800 -824.95706 -824.95706 -22.693563 -7.9287213 -38.780595 -21.371373 -824.95706 0 1820900 -824.95716 -824.95716 16.245766 7.1136748 32.648511 8.9751124 -824.95716 0 1821000 -824.95716 -824.95716 -0.0098381248 -0.3853558 -0.56286679 0.91870822 -824.95716 0 1821100 -824.95716 -824.95716 0.40551011 0.52009496 -0.55805284 1.2544882 -824.95716 0 1821200 -824.95716 -824.95716 0.39084096 -0.39042759 0.11402768 1.4489228 -824.95716 0 1821300 -824.95716 -824.95716 0.057700177 0.064185896 0.075642214 0.033272422 -824.95716 0 1821400 -824.95716 -824.95716 -0.00017343354 0.0058963245 0.00092728672 -0.0073439118 -824.95716 0 1821500 -824.95716 -824.95716 1.0150168e-05 7.8375884e-05 -2.746025e-05 -2.0465131e-05 -824.95716 0 1821549 -824.95716 -824.95716 -4.7844353e-07 1.4940002e-06 3.8877678e-07 -3.3181075e-06 -824.95716 0 Loop time of 1.40978 on 1 procs for 923 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 = -824.899560425 -824.957159507 -824.957159507 Force two-norm initial, final = 9.27526 5.72052e-09 Force max component initial, final = 8.94416 3.90342e-09 Final line search alpha, max atom move = 1 3.90342e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.044 | 1.044 | 1.044 | 0.0 | 74.06 Neigh | 0.20008 | 0.20008 | 0.20008 | 0.0 | 14.19 Comm | 0.052785 | 0.052785 | 0.052785 | 0.0 | 3.74 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00081396 | 0.00081396 | 0.00081396 | 0.0 | 0.06 Other | | 0.1119 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 221 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821549 -824.49361 -824.49361 2083.7244 -360.80244 73.028856 6538.9468 -824.49361 0 1821600 -824.53504 -824.53504 72.791833 71.805062 58.497531 88.072904 -824.53504 0 1821700 -824.53681 -824.53681 -15.735935 3.7933708 -28.228389 -22.772787 -824.53681 0 1821800 -824.53685 -824.53685 1.9534083 4.8318237 2.3372373 -1.3088362 -824.53685 0 1821900 -824.53685 -824.53685 -0.22289426 -0.52029519 -0.27631005 0.12792247 -824.53685 0 1822000 -824.53685 -824.53685 0.085533112 0.14486375 -0.011041679 0.12277727 -824.53685 0 1822100 -824.53685 -824.53685 0.012915886 -0.0020461708 0.030063574 0.010730254 -824.53685 0 1822200 -824.53685 -824.53685 0.015999964 0.0051377675 0.022631882 0.020230243 -824.53685 0 1822300 -824.53685 -824.53685 5.2886721e-07 -2.1621636e-06 6.4212469e-06 -2.6724816e-06 -824.53685 0 1822359 -824.53685 -824.53685 9.5664356e-07 1.7183957e-06 -6.411903e-07 1.7927253e-06 -824.53685 0 Loop time of 1.23433 on 1 procs for 810 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.493613148 -824.536852853 -824.536852853 Force two-norm initial, final = 7.98501 3.06307e-09 Force max component initial, final = 7.69659 2.11009e-09 Final line search alpha, max atom move = 1 2.11009e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90087 | 0.90087 | 0.90087 | 0.0 | 72.98 Neigh | 0.18652 | 0.18652 | 0.18652 | 0.0 | 15.11 Comm | 0.047754 | 0.047754 | 0.047754 | 0.0 | 3.87 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.06 Other | | 0.0983 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 206 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822359 -824.15572 -824.15572 1728.2528 -385.57961 79.174486 5491.1634 -824.15572 0 1822400 -824.18483 -824.18483 -134.60632 -270.31662 -182.41702 48.914668 -824.18483 0 1822500 -824.18649 -824.18649 22.547029 39.788736 -6.3574814 34.209831 -824.18649 0 1822600 -824.18651 -824.18651 1.5901336 0.45040234 3.4670049 0.85299358 -824.18651 0 1822700 -824.18652 -824.18652 2.938045 3.9695333 -0.92360234 5.7682041 -824.18652 0 1822800 -824.18652 -824.18652 -0.10154463 -0.078280465 -0.028270853 -0.19808256 -824.18652 0 1822900 -824.18652 -824.18652 -0.028372737 -0.027698297 -0.041905316 -0.015514599 -824.18652 0 1823000 -824.18652 -824.18652 -0.0040134854 -0.0049051833 -0.0046149675 -0.0025203054 -824.18652 0 1823100 -824.18652 -824.18652 -7.258635e-05 -8.9956664e-05 -5.2373979e-05 -7.5428406e-05 -824.18652 0 1823200 -824.18652 -824.18652 1.1548198e-07 2.0426338e-07 5.1329624e-08 9.0852928e-08 -824.18652 0 1823202 -824.18652 -824.18652 1.993093e-08 -2.1300661e-08 1.2898949e-08 6.8194501e-08 -824.18652 0 Loop time of 1.24174 on 1 procs for 843 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.155718166 -824.18651785 -824.18651785 Force two-norm initial, final = 6.70997 9.57638e-11 Force max component initial, final = 6.46629 8.03044e-11 Final line search alpha, max atom move = 1 8.03044e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93663 | 0.93663 | 0.93663 | 0.0 | 75.43 Neigh | 0.15555 | 0.15555 | 0.15555 | 0.0 | 12.53 Comm | 0.046643 | 0.046643 | 0.046643 | 0.0 | 3.76 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.01 Modify | 0.00073671 | 0.00073671 | 0.00073671 | 0.0 | 0.06 Other | | 0.102 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 172 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823202 -823.88312 -823.88312 1400.8295 -339.70005 73.32102 4468.8674 -823.88312 0 1823300 -823.90363 -823.90363 -149.59108 -210.42142 -57.6402 -180.71164 -823.90363 0 1823400 -823.90372 -823.90372 -1.930076 2.2083417 -1.3381765 -6.6603932 -823.90372 0 1823500 -823.90373 -823.90373 -0.7856212 -0.5705619 -0.37646023 -1.4098415 -823.90373 0 1823600 -823.90373 -823.90373 0.07813549 -0.16755434 0.16708992 0.23487089 -823.90373 0 1823700 -823.90373 -823.90373 0.056813 -0.042102847 0.068645054 0.14389679 -823.90373 0 1823800 -823.90373 -823.90373 0.069130542 0.13967851 0.065130453 0.0025826671 -823.90373 0 1823900 -823.90373 -823.90373 0.14045755 0.31750829 0.065460943 0.038403419 -823.90373 0 1824000 -823.90373 -823.90373 0.004064805 0.0059696306 0.0033641552 0.0028606291 -823.90373 0 1824100 -823.90373 -823.90373 2.2740626e-05 4.0027511e-05 2.9224537e-05 -1.0301692e-06 -823.90373 0 1824200 -823.90373 -823.90373 4.0048214e-07 6.8401082e-07 6.9449349e-07 -1.7705789e-07 -823.90373 0 1824263 -823.90373 -823.90373 -2.6856586e-08 -1.8422144e-08 3.9891948e-08 -1.0203956e-07 -823.90373 0 Loop time of 1.53273 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.883119526 -823.903727371 -823.903727371 Force two-norm initial, final = 5.46065 1.64965e-10 Force max component initial, final = 5.26454 1.20208e-10 Final line search alpha, max atom move = 1 1.20208e-10 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 76.90 Neigh | 0.16787 | 0.16787 | 0.16787 | 0.0 | 10.95 Comm | 0.056857 | 0.056857 | 0.056857 | 0.0 | 3.71 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.06 Other | | 0.1283 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 186 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824263 -823.67299 -823.67299 1025.5364 -344.52768 17.595271 3403.5417 -823.67299 0 1824300 -823.68444 -823.68444 18.824567 127.64591 -44.561775 -26.610435 -823.68444 0 1824400 -823.68523 -823.68523 -0.89763835 4.9861638 -116.56204 108.88297 -823.68523 0 1824500 -823.68529 -823.68529 0.901381 -8.0046703 7.2378149 3.4709984 -823.68529 0 1824600 -823.68529 -823.68529 -0.59794607 -2.6517829 1.4620898 -0.6041451 -823.68529 0 1824700 -823.68529 -823.68529 0.02990508 0.13899366 -0.013984501 -0.035293922 -823.68529 0 1824800 -823.68529 -823.68529 0.0024746104 -0.0044220457 0.0015799007 0.010265976 -823.68529 0 1824900 -823.68529 -823.68529 0.0018415825 0.0089549152 -0.019075827 0.015645659 -823.68529 0 1825000 -823.68529 -823.68529 -1.101658e-07 2.3134777e-05 -2.2719447e-05 -7.4582802e-07 -823.68529 0 1825079 -823.68529 -823.68529 1.1256561e-07 -2.9918795e-07 3.6956199e-07 2.6732279e-07 -823.68529 0 Loop time of 1.21269 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 = -823.672990336 -823.685292534 -823.685292534 Force two-norm initial, final = 4.16949 6.75353e-10 Force max component initial, final = 4.01087 4.35606e-10 Final line search alpha, max atom move = 1 4.35606e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90624 | 0.90624 | 0.90624 | 0.0 | 74.73 Neigh | 0.16077 | 0.16077 | 0.16077 | 0.0 | 13.26 Comm | 0.045895 | 0.045895 | 0.045895 | 0.0 | 3.78 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.05 Other | | 0.09896 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 178 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825079 -823.52233 -823.52233 757.45539 -214.28144 25.954741 2460.6929 -823.52233 0 1825100 -823.5281 -823.5281 -130.19478 -187.41455 272.07884 -475.24864 -823.5281 0 1825200 -823.52877 -823.52877 -8.343925 1.4377731 -9.8485706 -16.620978 -823.52877 0 1825300 -823.52877 -823.52877 -5.7112556 -10.70504 -3.7855092 -2.6432178 -823.52877 0 1825400 -823.52878 -823.52878 -0.66956976 0.11913648 0.16640994 -2.2942557 -823.52878 0 1825500 -823.52878 -823.52878 0.0011246195 -0.0012496569 0.0067429174 -0.0021194021 -823.52878 0 1825600 -823.52878 -823.52878 -0.0085211726 0.0024907082 -0.0012420888 -0.026812137 -823.52878 0 1825700 -823.52878 -823.52878 4.0867698e-05 0.00021898699 0.00054494796 -0.00064133185 -823.52878 0 1825800 -823.52878 -823.52878 2.3353406e-06 1.1717241e-05 -6.7950033e-06 2.083784e-06 -823.52878 0 1825881 -823.52878 -823.52878 6.3503475e-08 -1.2176814e-08 7.023699e-08 1.3245025e-07 -823.52878 0 Loop time of 1.15181 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.52232752 -823.528775715 -823.528775715 Force two-norm initial, final = 3.00899 1.80537e-10 Force max component initial, final = 2.90051 1.56125e-10 Final line search alpha, max atom move = 1 1.56125e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89596 | 0.89596 | 0.89596 | 0.0 | 77.79 Neigh | 0.11558 | 0.11558 | 0.11558 | 0.0 | 10.03 Comm | 0.042224 | 0.042224 | 0.042224 | 0.0 | 3.67 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.09717 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 128 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1825881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825881 -823.42888 -823.42888 464.38338 -154.62962 25.179515 1522.6002 -823.42888 0 1825900 -823.43107 -823.43107 84.52328 123.20545 55.451081 74.913307 -823.43107 0 1826000 -823.43137 -823.43137 22.033253 -0.61246353 38.765787 27.946437 -823.43137 0 1826100 -823.43138 -823.43138 8.957098 0.64114494 16.06546 10.164689 -823.43138 0 1826200 -823.43138 -823.43138 0.35486355 1.0098878 -1.4916662 1.5463691 -823.43138 0 1826300 -823.43138 -823.43138 -0.033820999 -0.020917673 -0.025751762 -0.054793563 -823.43138 0 1826400 -823.43138 -823.43138 -0.0024413796 0.00032328139 0.013471973 -0.021119393 -823.43138 0 1826500 -823.43138 -823.43138 -0.00035663199 -0.00037751993 -0.00050288687 -0.00018948917 -823.43138 0 1826600 -823.43138 -823.43138 -0.00072871835 -0.0035549998 -0.0024977758 0.0038666206 -823.43138 0 1826700 -823.43138 -823.43138 -1.3771973e-08 2.4502419e-08 -7.3912126e-08 8.0937872e-09 -823.43138 0 1826709 -823.43138 -823.43138 2.0568121e-08 -2.8072995e-07 6.7067667e-07 -3.2824235e-07 -823.43138 0 Loop time of 1.17571 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.42887887 -823.431382863 -823.431382863 Force two-norm initial, final = 1.86388 9.42956e-10 Force max component initial, final = 1.79509 7.90786e-10 Final line search alpha, max atom move = 1 7.90786e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91955 | 0.91955 | 0.91955 | 0.0 | 78.21 Neigh | 0.11075 | 0.11075 | 0.11075 | 0.0 | 9.42 Comm | 0.043422 | 0.043422 | 0.043422 | 0.0 | 3.69 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.06 Other | | 0.1011 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 122 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 : 1826709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826709 -823.39165 -823.39165 188.10045 -49.263477 19.28322 594.28159 -823.39165 0 1826800 -823.39204 -823.39204 -39.355753 -24.067805 -47.041198 -46.958256 -823.39204 0 1826900 -823.39205 -823.39205 0.92661808 0.14254191 0.86516417 1.7721482 -823.39205 0 1827000 -823.39205 -823.39205 -1.4628409 -0.57114849 -2.7987154 -1.0186587 -823.39205 0 1827100 -823.39205 -823.39205 -0.23644975 -0.57944968 0.031415938 -0.16131551 -823.39205 0 1827166 -823.39205 -823.39205 -0.018368882 -0.095508007 0.016268035 0.024133325 -823.39205 0 Loop time of 0.672544 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.39164634 -823.392050496 -823.392050496 Force two-norm initial, final = 0.727858 0.000124882 Force max component initial, final = 0.700718 0.000112619 Final line search alpha, max atom move = 1 0.000112619 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50222 | 0.50222 | 0.50222 | 0.0 | 74.67 Neigh | 0.088022 | 0.088022 | 0.088022 | 0.0 | 13.09 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 3.84 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.06 Other | | 0.05602 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 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 : 1827166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827166 -823.4103 -823.4103 -56.711888 65.095964 6.1303315 -241.36196 -823.4103 0 1827200 -823.41037 -823.41037 -7.5470521 -14.951202 13.985553 -21.675507 -823.41037 0 1827300 -823.41037 -823.41037 0.84697601 -0.94421767 0.7359845 2.7491612 -823.41037 0 1827400 -823.41037 -823.41037 0.03672755 0.055915492 0.72667581 -0.67240865 -823.41037 0 1827500 -823.41037 -823.41037 -0.0023468838 0.34564865 -0.49240872 0.13971942 -823.41037 0 1827600 -823.41037 -823.41037 -0.03918248 0.052318469 -0.37038406 0.20051815 -823.41037 0 1827700 -823.41037 -823.41037 0.0011773457 0.00070274586 -0.0025179783 0.0053472696 -823.41037 0 1827800 -823.41037 -823.41037 -0.0005856883 0.00086934322 -0.00026185289 -0.0023645552 -823.41037 0 1827900 -823.41037 -823.41037 1.9198134e-07 3.5058728e-05 -4.6576302e-05 1.2093518e-05 -823.41037 0 1828000 -823.41037 -823.41037 -2.2075963e-08 -3.9370978e-08 -2.5814695e-09 -2.4275442e-08 -823.41037 0 1828017 -823.41037 -823.41037 3.1586876e-08 3.5124077e-08 3.6802616e-08 2.2833934e-08 -823.41037 0 Loop time of 1.12735 on 1 procs for 851 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 = -823.41029694 -823.410372999 -823.410372999 Force two-norm initial, final = 0.306074 7.04789e-11 Force max component initial, final = 0.284604 4.33955e-11 Final line search alpha, max atom move = 1 4.33955e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93433 | 0.93433 | 0.93433 | 0.0 | 82.88 Neigh | 0.048593 | 0.048593 | 0.048593 | 0.0 | 4.31 Comm | 0.040004 | 0.040004 | 0.040004 | 0.0 | 3.55 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.06 Other | | 0.1035 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59344 ave 59344 max 59344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59344 Ave neighs/atom = 511.586 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 : 1828017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828017 -823.48464 -823.48464 -362.50187 83.290867 -31.356663 -1139.4398 -823.48464 0 1828100 -823.48609 -823.48609 -37.024236 -3.2870016 -107.76746 -0.018242781 -823.48609 0 1828200 -823.48611 -823.48611 -3.1907141 -5.6336523 13.371346 -17.309836 -823.48611 0 1828300 -823.48611 -823.48611 -1.2385783 -3.0495181 -0.39140416 -0.27481251 -823.48611 0 1828400 -823.48611 -823.48611 -0.033078551 0.10600246 -0.10411711 -0.10112101 -823.48611 0 1828500 -823.48611 -823.48611 -0.069282384 0.0079766202 -0.20347564 -0.012348134 -823.48611 0 1828600 -823.48611 -823.48611 0.058358381 0.10140993 -0.001113348 0.074778563 -823.48611 0 1828689 -823.48611 -823.48611 0.0025783273 0.0056080641 -0.0033255097 0.0054524276 -823.48611 0 Loop time of 0.97604 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.484637214 -823.48611424 -823.48611424 Force two-norm initial, final = 1.39179 1.13985e-05 Force max component initial, final = 1.34356 6.61202e-06 Final line search alpha, max atom move = 1 6.61202e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73846 | 0.73846 | 0.73846 | 0.0 | 75.66 Neigh | 0.11858 | 0.11858 | 0.11858 | 0.0 | 12.15 Comm | 0.036761 | 0.036761 | 0.036761 | 0.0 | 3.77 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.06 Other | | 0.08153 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59369 ave 59369 max 59369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59369 Ave neighs/atom = 511.802 Neighbor list builds = 132 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 : 1828689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828689 -823.61568 -823.61568 -607.52118 188.04374 -30.884991 -1979.7223 -823.61568 0 1828700 -823.61927 -823.61927 -120.60036 -621.25351 -177.45031 436.90273 -823.61927 0 1828800 -823.62022 -823.62022 -16.083291 -39.188047 22.704113 -31.765937 -823.62022 0 1828900 -823.62023 -823.62023 -1.4561476 -1.8633696 -1.9745259 -0.53054729 -823.62023 0 1829000 -823.62023 -823.62023 0.31949829 -1.5542237 3.4185074 -0.90578883 -823.62023 0 1829100 -823.62023 -823.62023 -0.52415163 0.63891848 -1.3051139 -0.90625945 -823.62023 0 1829200 -823.62023 -823.62023 -0.051157891 -0.095240594 -0.024208427 -0.034024651 -823.62023 0 1829284 -823.62023 -823.62023 -0.061700788 0.0192072 -0.18448189 -0.01982767 -823.62023 0 Loop time of 0.894243 on 1 procs for 595 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 = -823.615683695 -823.620233809 -823.620233809 Force two-norm initial, final = 2.42194 0.000225097 Force max component initial, final = 2.33415 0.000217477 Final line search alpha, max atom move = 1 0.000217477 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67105 | 0.67105 | 0.67105 | 0.0 | 75.04 Neigh | 0.1166 | 0.1166 | 0.1166 | 0.0 | 13.04 Comm | 0.033565 | 0.033565 | 0.033565 | 0.0 | 3.75 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.06 Other | | 0.07242 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829284 -823.80558 -823.80558 -862.8428 232.92107 -19.056755 -2802.3927 -823.80558 0 1829300 -823.81337 -823.81337 -239.40649 -709.41346 122.25136 -131.05736 -823.81337 0 1829400 -823.81485 -823.81485 33.606027 36.795192 79.621611 -15.598724 -823.81485 0 1829500 -823.81491 -823.81491 -2.5105053 -5.7761109 3.8900672 -5.6454723 -823.81491 0 1829600 -823.81491 -823.81491 -0.7268238 -0.50450646 -4.135003 2.4590381 -823.81491 0 1829700 -823.81491 -823.81491 -0.085612821 -0.096778582 -0.083113439 -0.076946443 -823.81491 0 1829800 -823.81491 -823.81491 -0.00021242239 -1.9091645e-05 -0.00013718925 -0.00048098626 -823.81491 0 1829900 -823.81491 -823.81491 -9.6282041e-06 -5.1098816e-05 -3.1603062e-05 5.3817266e-05 -823.81491 0 1830000 -823.81491 -823.81491 1.1909454e-07 -2.6039852e-07 -1.0105098e-07 7.1873311e-07 -823.81491 0 1830081 -823.81491 -823.81491 5.7257575e-08 4.4282184e-08 5.0208735e-08 7.7281805e-08 -823.81491 0 Loop time of 1.16068 on 1 procs for 797 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 = -823.805580591 -823.814910255 -823.814910255 Force two-norm initial, final = 3.42547 1.82956e-10 Force max component initial, final = 3.30356 9.11023e-11 Final line search alpha, max atom move = 1 9.11023e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87594 | 0.87594 | 0.87594 | 0.0 | 75.47 Neigh | 0.14326 | 0.14326 | 0.14326 | 0.0 | 12.34 Comm | 0.043974 | 0.043974 | 0.043974 | 0.0 | 3.79 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.06 Other | | 0.09666 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 160 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 : 1830081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830081 -824.05694 -824.05694 -1129.3495 284.75367 -64.088105 -3608.7139 -824.05694 0 1830100 -824.07034 -824.07034 -71.754315 -59.420428 -125.51209 -30.330433 -824.07034 0 1830200 -824.07273 -824.07273 -230.12696 -321.62742 -82.938581 -285.81489 -824.07273 0 1830300 -824.07284 -824.07284 -12.830023 0.46073236 -19.902819 -19.047982 -824.07284 0 1830400 -824.07285 -824.07285 0.85332186 1.6663055 0.80633451 0.087325533 -824.07285 0 1830500 -824.07285 -824.07285 0.37366754 0.52209131 0.3774382 0.22147311 -824.07285 0 1830600 -824.07285 -824.07285 0.010744936 0.032351227 -0.0027019138 0.0025854961 -824.07285 0 1830683 -824.07285 -824.07285 -0.00010149386 2.3593242e-05 -0.0001137814 -0.00021429341 -824.07285 0 Loop time of 0.934013 on 1 procs for 602 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 = -824.056935543 -824.072849021 -824.072849021 Force two-norm initial, final = 4.41149 3.38482e-07 Force max component initial, final = 4.25309 2.52557e-07 Final line search alpha, max atom move = 1 2.52557e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66189 | 0.66189 | 0.66189 | 0.0 | 70.86 Neigh | 0.16121 | 0.16121 | 0.16121 | 0.0 | 17.26 Comm | 0.036819 | 0.036819 | 0.036819 | 0.0 | 3.94 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.06 Other | | 0.07344 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 180 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 : 1830683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830683 -824.37298 -824.37298 -1385.2171 310.44403 -63.234704 -4402.8605 -824.37298 0 1830700 -824.39327 -824.39327 -461.43483 -800.3162 107.49378 -691.48207 -824.39327 0 1830800 -824.39687 -824.39687 -171.39905 256.30755 -551.59244 -218.91227 -824.39687 0 1830900 -824.39712 -824.39712 -8.9572682 -0.54493447 -9.2385918 -17.088278 -824.39712 0 1831000 -824.39712 -824.39712 1.060281 -3.9165988 11.506518 -4.4090762 -824.39712 0 1831100 -824.39712 -824.39712 1.0353777 1.355598 -2.6273605 4.3778957 -824.39712 0 1831200 -824.39712 -824.39712 0.45176051 -0.15634961 1.0161886 0.49544256 -824.39712 0 1831254 -824.39712 -824.39712 0.20774771 0.22300087 0.23366543 0.16657683 -824.39712 0 Loop time of 0.869706 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 = -824.372975739 -824.397123245 -824.397123245 Force two-norm initial, final = 5.37995 0.000518294 Force max component initial, final = 5.18746 0.000275214 Final line search alpha, max atom move = 1 0.000275214 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62769 | 0.62769 | 0.62769 | 0.0 | 72.17 Neigh | 0.13813 | 0.13813 | 0.13813 | 0.0 | 15.88 Comm | 0.033912 | 0.033912 | 0.033912 | 0.0 | 3.90 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.06 Other | | 0.06938 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831254 -824.75624 -824.75624 -1655.5618 296.66061 -64.369926 -5198.976 -824.75624 0 1831300 -824.78878 -824.78878 -12.01214 -2.2167949 26.989295 -60.808919 -824.78878 0 1831400 -824.79031 -824.79031 36.887165 8.751161 63.223811 38.686525 -824.79031 0 1831500 -824.79044 -824.79044 -2.5157473 -4.7133165 0.023579175 -2.8575047 -824.79044 0 1831600 -824.79044 -824.79044 0.57145336 0.86763347 0.39229171 0.4544349 -824.79044 0 1831700 -824.79044 -824.79044 0.35721567 0.82127625 -0.4762859 0.72665667 -824.79044 0 1831800 -824.79044 -824.79044 -0.0202637 -0.024708895 -0.00022846216 -0.035853744 -824.79044 0 1831900 -824.79044 -824.79044 0.0059196595 0.024225999 -0.036851528 0.030384508 -824.79044 0 1832000 -824.79044 -824.79044 -0.00014419133 -0.00012495124 -0.00013828121 -0.00016934155 -824.79044 0 1832096 -824.79044 -824.79044 -2.3973196e-07 -1.7967134e-07 -2.2628716e-07 -3.1323738e-07 -824.79044 0 Loop time of 1.27033 on 1 procs for 842 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 = -824.756243422 -824.790443993 -824.790443993 Force two-norm initial, final = 6.34688 9.40313e-10 Force max component initial, final = 6.12318 3.68922e-10 Final line search alpha, max atom move = 1 3.68922e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92685 | 0.92685 | 0.92685 | 0.0 | 72.96 Neigh | 0.18968 | 0.18968 | 0.18968 | 0.0 | 14.93 Comm | 0.049597 | 0.049597 | 0.049597 | 0.0 | 3.90 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.06 Other | | 0.1033 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59448 ave 59448 max 59448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59448 Ave neighs/atom = 512.483 Neighbor list builds = 210 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832096 -825.20873 -825.20873 -1919.3322 256.91375 -82.584119 -5932.3261 -825.20873 0 1832100 -825.23418 -825.23418 1821.191 3255.0778 4663.709 -2455.2137 -825.23418 0 1832200 -825.25405 -825.25405 -76.696292 -137.14598 25.612619 -118.55552 -825.25405 0 1832300 -825.25428 -825.25428 -7.0491774 -18.696444 -4.5496579 2.0985697 -825.25428 0 1832400 -825.25429 -825.25429 9.5963738 14.33134 8.4944997 5.963282 -825.25429 0 1832500 -825.25429 -825.25429 -0.79320783 -1.6035362 0.015398986 -0.79148626 -825.25429 0 1832600 -825.25429 -825.25429 -0.079777131 0.64736464 0.084067011 -0.97076304 -825.25429 0 1832700 -825.25429 -825.25429 -0.25113641 -0.45549198 0.043110982 -0.34102824 -825.25429 0 1832800 -825.25429 -825.25429 0.21168146 -0.62771205 -0.28596546 1.5487219 -825.25429 0 1832900 -825.25429 -825.25429 0.043441186 -0.019510358 0.064216542 0.085617375 -825.25429 0 1833000 -825.25429 -825.25429 2.421003e-05 -2.6889241e-05 2.4112844e-05 7.5406487e-05 -825.25429 0 1833100 -825.25429 -825.25429 5.8468399e-05 8.2719094e-05 2.8250608e-05 6.4435495e-05 -825.25429 0 1833147 -825.25429 -825.25429 -1.1084305e-06 9.3992179e-06 -3.8890057e-06 -8.8355038e-06 -825.25429 0 Loop time of 1.55755 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.208727894 -825.254287908 -825.254287908 Force two-norm initial, final = 7.23935 1.60725e-08 Force max component initial, final = 6.98384 1.10589e-08 Final line search alpha, max atom move = 1 1.10589e-08 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1778 | 1.1778 | 1.1778 | 0.0 | 75.62 Neigh | 0.19158 | 0.19158 | 0.19158 | 0.0 | 12.30 Comm | 0.058525 | 0.058525 | 0.058525 | 0.0 | 3.76 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.06 Other | | 0.1285 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59510 ave 59510 max 59510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59510 Ave neighs/atom = 513.017 Neighbor list builds = 212 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833147 -825.73015 -825.73015 -2154.113 183.22672 -28.79339 -6616.7724 -825.73015 0 1833200 -825.78545 -825.78545 120.66914 146.14951 239.39181 -23.533914 -825.78545 0 1833300 -825.78741 -825.78741 84.221068 225.70579 -87.26158 114.219 -825.78741 0 1833400 -825.78754 -825.78754 1.7360343 0.86127043 2.0264369 2.3203957 -825.78754 0 1833500 -825.78755 -825.78755 1.7731177 -0.17789165 0.94291666 4.554328 -825.78755 0 1833600 -825.78755 -825.78755 1.3038349 -0.2123899 1.912448 2.2114465 -825.78755 0 1833700 -825.78755 -825.78755 0.1128795 0.1409772 0.11863253 0.079028767 -825.78755 0 1833800 -825.78755 -825.78755 0.00042969786 0.00060744396 0.001979652 -0.0012980024 -825.78755 0 1833874 -825.78755 -825.78755 -1.4229529e-05 1.1407339e-05 2.1078014e-05 -7.5173941e-05 -825.78755 0 Loop time of 1.13942 on 1 procs for 727 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 = -825.73014834 -825.787549952 -825.787549952 Force two-norm initial, final = 8.06912 6.84722e-07 Force max component initial, final = 7.7857 1.21427e-07 Final line search alpha, max atom move = 1 1.21427e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7984 | 0.7984 | 0.7984 | 0.0 | 70.07 Neigh | 0.20511 | 0.20511 | 0.20511 | 0.0 | 18.00 Comm | 0.045579 | 0.045579 | 0.045579 | 0.0 | 4.00 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.05 Other | | 0.08956 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 228 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833874 -826.31354 -826.31354 -2336.8201 56.641595 4.5332587 -7071.635 -826.31354 0 1833900 -826.37436 -826.37436 186.8323 488.23857 58.545332 13.712998 -826.37436 0 1834000 -826.38124 -826.38124 5.5377457 10.105004 10.865327 -4.3570945 -826.38124 0 1834100 -826.38135 -826.38135 11.672333 6.3399808 24.960505 3.716513 -826.38135 0 1834200 -826.38136 -826.38136 1.6361737 1.0395716 2.7532283 1.1157211 -826.38136 0 1834300 -826.38137 -826.38137 -0.99369784 0.53220266 -1.7560407 -1.7572555 -826.38137 0 1834400 -826.38137 -826.38137 0.058763494 0.22095503 0.0045976559 -0.049262199 -826.38137 0 1834500 -826.38137 -826.38137 0.025879269 0.0038987006 0.087519783 -0.013780677 -826.38137 0 1834600 -826.38137 -826.38137 0.022547738 0.014427399 0.022423484 0.030792331 -826.38137 0 1834611 -826.38137 -826.38137 -0.0076666368 0.0068543629 -0.030226007 0.00037173407 -826.38137 0 Loop time of 1.11365 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.313537047 -826.381365421 -826.381365421 Force two-norm initial, final = 8.6278 5.03277e-05 Force max component initial, final = 8.31633 3.55276e-05 Final line search alpha, max atom move = 1 3.55276e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8104 | 0.8104 | 0.8104 | 0.0 | 72.77 Neigh | 0.17006 | 0.17006 | 0.17006 | 0.0 | 15.27 Comm | 0.042855 | 0.042855 | 0.042855 | 0.0 | 3.85 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.06 Other | | 0.08953 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 189 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1834611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834611 -826.94063 -826.94063 -2440.5724 -162.25023 114.8733 -7274.3401 -826.94063 0 1834700 -827.01359 -827.01359 97.421106 -189.01227 713.73354 -232.45794 -827.01359 0 1834800 -827.01411 -827.01411 -41.415687 20.842554 -40.321005 -104.76861 -827.01411 0 1834900 -827.01413 -827.01413 -2.1001383 1.2634052 -6.2968899 -1.2669302 -827.01413 0 1835000 -827.01413 -827.01413 3.9885874 7.4592219 -0.48538671 4.991927 -827.01413 0 1835100 -827.01414 -827.01414 -0.013222143 0.43233377 -0.68412346 0.21212326 -827.01414 0 1835200 -827.01414 -827.01414 0.038169712 0.084075476 -0.17655734 0.206991 -827.01414 0 1835300 -827.01414 -827.01414 0.046858332 0.10251264 0.016014805 0.02204755 -827.01414 0 1835400 -827.01414 -827.01414 -7.956405e-06 -1.1242935e-05 -7.2778065e-06 -5.3484735e-06 -827.01414 0 1835500 -827.01414 -827.01414 8.9568938e-09 -5.4933943e-08 7.229961e-08 9.5050144e-09 -827.01414 0 1835600 -827.01414 -827.01414 -9.1034386e-08 -1.1499179e-07 -9.2093956e-08 -6.6017409e-08 -827.01414 0 1835629 -827.01414 -827.01414 -8.5922352e-10 1.2990371e-08 1.0243014e-08 -2.5811056e-08 -827.01414 0 Loop time of 1.52413 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.940627367 -827.014135498 -827.014135498 Force two-norm initial, final = 8.8848 3.92766e-11 Force max component initial, final = 8.54971 3.03385e-11 Final line search alpha, max atom move = 1 3.03385e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 73.34 Neigh | 0.22333 | 0.22333 | 0.22333 | 0.0 | 14.65 Comm | 0.058664 | 0.058664 | 0.058664 | 0.0 | 3.85 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.01 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.06 Other | | 0.1233 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 248 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835629 -827.57491 -827.57491 -2428.4675 -449.49211 245.45936 -7081.3698 -827.57491 0 1835700 -827.64421 -827.64421 -155.52584 -204.07172 -189.92502 -72.58078 -827.64421 0 1835800 -827.64567 -827.64567 -14.462541 6.4297218 -13.077094 -36.740252 -827.64567 0 1835900 -827.64573 -827.64573 -2.8477591 -17.985299 8.7957085 0.64631284 -827.64573 0 1836000 -827.64574 -827.64574 -1.3620614 0.79565513 -1.4355973 -3.4462419 -827.64574 0 1836100 -827.64574 -827.64574 0.21911319 -0.015862526 1.2419073 -0.56870518 -827.64574 0 1836200 -827.64574 -827.64574 -0.014405944 -0.047156735 0.013395664 -0.0094567603 -827.64574 0 1836300 -827.64574 -827.64574 -0.0035310349 -0.013108696 0.022363166 -0.019847574 -827.64574 0 1836400 -827.64574 -827.64574 0.00015287058 0.00015626239 0.00031617652 -1.382717e-05 -827.64574 0 1836500 -827.64574 -827.64574 -2.2006099e-08 4.7607537e-08 -2.3816151e-08 -8.9809682e-08 -827.64574 0 1836533 -827.64574 -827.64574 4.4944662e-08 5.1242017e-08 5.8391949e-08 2.5200021e-08 -827.64574 0 Loop time of 1.3994 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.574907233 -827.645744466 -827.645744466 Force two-norm initial, final = 8.67225 1.55618e-10 Force max component initial, final = 8.31802 6.85523e-11 Final line search alpha, max atom move = 1 6.85523e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99346 | 0.99346 | 0.99346 | 0.0 | 70.99 Neigh | 0.24016 | 0.24016 | 0.24016 | 0.0 | 17.16 Comm | 0.054938 | 0.054938 | 0.054938 | 0.0 | 3.93 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.06 Other | | 0.1099 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 268 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836533 -828.158 -828.158 -2211.4397 -779.09229 466.49505 -6321.7219 -828.158 0 1836600 -828.21189 -828.21189 79.427792 26.685552 410.80371 -199.20588 -828.21189 0 1836700 -828.21395 -828.21395 8.7412491 -70.407727 49.703708 46.927765 -828.21395 0 1836800 -828.21402 -828.21402 -27.880845 -7.7612941 -60.229465 -15.651775 -828.21402 0 1836900 -828.21403 -828.21403 0.90461049 1.6363754 0.71481359 0.36264245 -828.21403 0 1837000 -828.21403 -828.21403 0.23511674 0.022067286 0.33633993 0.34694299 -828.21403 0 1837100 -828.21403 -828.21403 0.060176983 -0.085923216 0.31975163 -0.053297465 -828.21403 0 1837200 -828.21403 -828.21403 0.006937286 0.11052189 -0.22497772 0.13526769 -828.21403 0 1837300 -828.21403 -828.21403 0.0040352182 -0.01776191 -0.0188036 0.048671164 -828.21403 0 1837400 -828.21403 -828.21403 -0.0023683779 -0.0014308425 -0.003010666 -0.0026636252 -828.21403 0 1837500 -828.21403 -828.21403 5.623984e-05 5.3396205e-06 -0.00016433448 0.00032771438 -828.21403 0 1837600 -828.21403 -828.21403 1.6006612e-08 8.4475381e-08 -5.1252827e-08 1.4797282e-08 -828.21403 0 1837700 -828.21403 -828.21403 3.0212958e-09 2.681735e-08 3.2979468e-08 -5.0732931e-08 -828.21403 0 1837740 -828.21403 -828.21403 -1.5262453e-08 -1.0031116e-08 -2.2333387e-08 -1.3422855e-08 -828.21403 0 Loop time of 1.73714 on 1 procs for 1207 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 = -828.158000964 -828.214031983 -828.214031983 Force two-norm initial, final = 7.7975 3.77506e-11 Force max component initial, final = 7.42155 2.62054e-11 Final line search alpha, max atom move = 1 2.62054e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3277 | 1.3277 | 1.3277 | 0.0 | 76.43 Neigh | 0.19714 | 0.19714 | 0.19714 | 0.0 | 11.35 Comm | 0.06502 | 0.06502 | 0.06502 | 0.0 | 3.74 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.06 Other | | 0.146 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59666 ave 59666 max 59666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59666 Ave neighs/atom = 514.362 Neighbor list builds = 220 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837740 -828.60952 -828.60952 -1683.3413 -1095.6938 752.19497 -4706.5251 -828.60952 0 1837800 -828.63965 -828.63965 -102.71658 -129.57296 -20.215829 -158.36095 -828.63965 0 1837900 -828.64068 -828.64068 -38.985589 -8.6902343 -86.094983 -22.171549 -828.64068 0 1838000 -828.6407 -828.6407 -0.61315574 -2.607618 -3.1887647 3.9569155 -828.6407 0 1838100 -828.64071 -828.64071 -1.4787701 2.3317813 5.0366602 -11.804752 -828.64071 0 1838200 -828.64071 -828.64071 -2.809456 -2.9781003 -3.768685 -1.6815828 -828.64071 0 1838300 -828.64071 -828.64071 -0.007907317 -0.26049659 0.26507724 -0.028302592 -828.64071 0 1838400 -828.64071 -828.64071 -0.0003198838 -0.00015705296 -0.00021997298 -0.00058262546 -828.64071 0 1838500 -828.64071 -828.64071 -4.6111667e-06 -4.300167e-07 1.5272149e-05 -2.8675633e-05 -828.64071 0 1838600 -828.64071 -828.64071 1.0417552e-08 5.2711215e-09 1.8663724e-08 7.3178101e-09 -828.64071 0 1838638 -828.64071 -828.64071 -2.3244776e-08 -2.1260853e-08 -2.3212525e-08 -2.526095e-08 -828.64071 0 Loop time of 1.33752 on 1 procs for 898 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 = -828.609519252 -828.640705883 -828.640705883 Force two-norm initial, final = 5.96559 5.26716e-11 Force max component initial, final = 5.52271 2.96442e-11 Final line search alpha, max atom move = 1 2.96442e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9885 | 0.9885 | 0.9885 | 0.0 | 73.91 Neigh | 0.18758 | 0.18758 | 0.18758 | 0.0 | 14.02 Comm | 0.051266 | 0.051266 | 0.051266 | 0.0 | 3.83 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.06 Other | | 0.1092 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 208 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838638 -828.85322 -828.85322 -936.88315 -1420.8052 1100.3016 -2490.1458 -828.85322 0 1838700 -828.86155 -828.86155 31.356137 87.686779 1.8187311 4.5628995 -828.86155 0 1838800 -828.86177 -828.86177 4.4534066 10.00613 0.66848587 2.6856038 -828.86177 0 1838900 -828.86177 -828.86177 5.8903875 2.4805911 5.762437 9.4281343 -828.86177 0 1839000 -828.86178 -828.86178 -4.141447 -3.9991418 -6.7773803 -1.6478188 -828.86178 0 1839100 -828.86178 -828.86178 0.17044828 0.096638428 0.18967209 0.22503432 -828.86178 0 1839200 -828.86178 -828.86178 0.02104397 0.034611781 0.0071940875 0.021326041 -828.86178 0 1839299 -828.86178 -828.86178 -0.00018617131 -0.00011506717 -0.00023481601 -0.00020863074 -828.86178 0 Loop time of 0.980547 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.853222877 -828.861775227 -828.861775227 Force two-norm initial, final = 3.70411 5.94422e-07 Force max component initial, final = 2.92098 2.75347e-07 Final line search alpha, max atom move = 1 2.75347e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72783 | 0.72783 | 0.72783 | 0.0 | 74.23 Neigh | 0.13436 | 0.13436 | 0.13436 | 0.0 | 13.70 Comm | 0.037603 | 0.037603 | 0.037603 | 0.0 | 3.83 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.06 Other | | 0.08002 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839299 -828.86208 -828.86208 -80.983183 -1558.7149 1408.3326 -92.567221 -828.86208 0 1839300 -828.86243 -828.86243 115.20926 155.65537 65.73054 124.24187 -828.86243 0 1839400 -828.86243 -828.86243 0.31564051 -1.2298092 1.6111974 0.56553331 -828.86243 0 1839500 -828.86243 -828.86243 -0.046410273 -0.13300029 0.052997324 -0.059227855 -828.86243 0 1839600 -828.86243 -828.86243 -0.0061899584 -0.034217927 -0.00059735008 0.016245402 -828.86243 0 1839700 -828.86243 -828.86243 -0.00037820067 -0.00039400735 -0.00026441644 -0.00047617823 -828.86243 0 1839800 -828.86243 -828.86243 1.7134529e-07 1.8659501e-07 1.1555494e-07 2.118859e-07 -828.86243 0 1839900 -828.86243 -828.86243 -1.0977909e-09 -2.4969601e-09 -2.1859244e-08 2.1062832e-08 -828.86243 0 1839982 -828.86243 -828.86243 -1.6406941e-08 -2.9661218e-08 -1.0933838e-08 -8.6257658e-09 -828.86243 0 Loop time of 0.873179 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.862075253 -828.862430954 -828.862430954 Force two-norm initial, final = 2.46615 5.36596e-11 Force max component initial, final = 1.82807 3.47936e-11 Final line search alpha, max atom move = 1 3.47936e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75254 | 0.75254 | 0.75254 | 0.0 | 86.18 Neigh | 0.0072081 | 0.0072081 | 0.0072081 | 0.0 | 0.83 Comm | 0.030071 | 0.030071 | 0.030071 | 0.0 | 3.44 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.07 Other | | 0.08265 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1839982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839982 -828.67722 -828.67722 778.24771 -1487.9163 1608.8889 2213.7705 -828.67722 0 1840000 -828.68288 -828.68288 -81.409452 150.78149 -758.00072 362.99087 -828.68288 0 1840100 -828.68364 -828.68364 -23.218295 -27.641459 -70.172992 28.159565 -828.68364 0 1840200 -828.68365 -828.68365 -18.569573 -6.1073087 -25.173736 -24.427675 -828.68365 0 1840300 -828.68365 -828.68365 2.2254104 2.0948287 2.861718 1.7196845 -828.68365 0 1840400 -828.68365 -828.68365 0.020873012 0.025035319 -0.0048099869 0.042393704 -828.68365 0 1840500 -828.68365 -828.68365 0.001919041 0.0019588812 0.00047258168 0.00332566 -828.68365 0 1840600 -828.68365 -828.68365 -5.2282788e-06 7.230771e-05 -3.4827802e-05 -5.3164744e-05 -828.68365 0 1840700 -828.68365 -828.68365 -6.8544851e-07 8.9480673e-06 -8.5767927e-06 -2.4276201e-06 -828.68365 0 1840800 -828.68365 -828.68365 -1.9238894e-08 -2.8620246e-08 -2.5154399e-08 -3.9420356e-09 -828.68365 0 1840820 -828.68365 -828.68365 -5.9156223e-08 -1.3658301e-07 1.3917891e-07 -1.8006457e-07 -828.68365 0 Loop time of 1.19623 on 1 procs for 838 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.677219505 -828.683654255 -828.683654255 Force two-norm initial, final = 3.73373 3.42856e-10 Force max component initial, final = 2.59629 2.11168e-10 Final line search alpha, max atom move = 1 2.11168e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93091 | 0.93091 | 0.93091 | 0.0 | 77.82 Neigh | 0.11731 | 0.11731 | 0.11731 | 0.0 | 9.81 Comm | 0.044429 | 0.044429 | 0.044429 | 0.0 | 3.71 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.06 Other | | 0.1027 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840820 -828.93967 -828.93967 -1117.6285 -223.3828 -98.616084 -3030.8867 -828.93967 0 1840900 -828.95162 -828.95162 -29.379 -68.894389 17.794311 -37.036923 -828.95162 0 1841000 -828.95204 -828.95204 0.71533184 1.6979525 0.91416533 -0.46612234 -828.95204 0 1841100 -828.95204 -828.95204 7.0729555 3.0599556 7.4254915 10.733419 -828.95204 0 1841200 -828.95204 -828.95204 0.63218645 0.45130832 -0.41207112 1.8573222 -828.95204 0 1841300 -828.95204 -828.95204 -0.10454793 0.0093436242 -0.064881152 -0.25810627 -828.95204 0 1841400 -828.95204 -828.95204 -0.2176474 -0.34070619 -0.20036382 -0.11187221 -828.95204 0 1841500 -828.95204 -828.95204 -0.41793219 -0.53894262 -0.40977808 -0.30507586 -828.95204 0 1841600 -828.95204 -828.95204 -0.029087499 0.05699427 -0.067085471 -0.077171295 -828.95204 0 1841700 -828.95204 -828.95204 -0.025683233 -0.032423043 0.002326765 -0.046953421 -828.95204 0 1841800 -828.95204 -828.95204 -0.00093639184 0.0006277914 0.00039536436 -0.0038323313 -828.95204 0 1841900 -828.95204 -828.95204 5.2189508e-05 7.5975546e-05 2.8346362e-05 5.2246617e-05 -828.95204 0 1841946 -828.95204 -828.95204 -1.2412695e-07 -7.0684609e-08 -1.8329016e-07 -1.1840609e-07 -828.95204 0 Loop time of 1.60711 on 1 procs for 1126 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 = -828.939669875 -828.952043572 -828.952043572 Force two-norm initial, final = 3.71641 2.84078e-10 Force max component initial, final = 3.55509 2.14935e-10 Final line search alpha, max atom move = 1 2.14935e-10 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2483 | 1.2483 | 1.2483 | 0.0 | 77.67 Neigh | 0.16048 | 0.16048 | 0.16048 | 0.0 | 9.99 Comm | 0.059617 | 0.059617 | 0.059617 | 0.0 | 3.71 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.06 Other | | 0.1375 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841946 -828.689 -828.689 1086.1244 -1517.3172 1745.7077 3029.9828 -828.689 0 1842000 -828.7002 -828.7002 -114.34339 61.246662 -64.922263 -339.35456 -828.7002 0 1842100 -828.70081 -828.70081 -85.28866 -46.865404 -39.071403 -169.92917 -828.70081 0 1842200 -828.70086 -828.70086 3.5356911 1.9962554 2.6304118 5.9804063 -828.70086 0 1842300 -828.70086 -828.70086 -0.38659919 -0.40454154 -0.36898234 -0.38627368 -828.70086 0 1842400 -828.70086 -828.70086 -0.79737275 0.079282872 -1.2984863 -1.1729148 -828.70086 0 1842500 -828.70086 -828.70086 0.29612387 0.32379278 0.39764043 0.1669384 -828.70086 0 1842600 -828.70086 -828.70086 -0.0078687273 -0.063725556 0.04943195 -0.0093125755 -828.70086 0 1842700 -828.70086 -828.70086 -0.0033439065 0.004844002 -0.012243977 -0.002631745 -828.70086 0 1842800 -828.70086 -828.70086 -0.00029557161 -0.00026538823 -0.00030190799 -0.00031941862 -828.70086 0 1842900 -828.70086 -828.70086 2.0068452e-07 -1.54871e-06 -4.6796922e-06 6.8304557e-06 -828.70086 0 1842970 -828.70086 -828.70086 -4.3297492e-07 -6.3580923e-07 -3.8414959e-07 -2.7896593e-07 -828.70086 0 Loop time of 1.47647 on 1 procs for 1024 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.688999602 -828.700864349 -828.700864349 Force two-norm initial, final = 4.59772 9.35788e-10 Force max component initial, final = 3.55327 7.45927e-10 Final line search alpha, max atom move = 1 7.45927e-10 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1385 | 1.1385 | 1.1385 | 0.0 | 77.11 Neigh | 0.15834 | 0.15834 | 0.15834 | 0.0 | 10.72 Comm | 0.054684 | 0.054684 | 0.054684 | 0.0 | 3.70 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.06 Other | | 0.1239 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 174 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 : 1842970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842970 -828.37567 -828.37567 1412.6245 -1286.1837 1653.4477 3870.6094 -828.37567 0 1843000 -828.39175 -828.39175 -182.10306 -101.84092 -633.8018 189.33355 -828.39175 0 1843100 -828.3934 -828.3934 -14.499016 -56.767083 12.933222 0.33681131 -828.3934 0 1843200 -828.39344 -828.39344 2.4508329 -0.0069264105 2.9744133 4.3850118 -828.39344 0 1843300 -828.39344 -828.39344 -0.33095386 -0.11439715 0.036086558 -0.91455099 -828.39344 0 1843400 -828.39344 -828.39344 -0.15944553 0.10630929 -0.66409678 0.07945091 -828.39344 0 1843500 -828.39344 -828.39344 -0.009819753 -0.017935873 -0.0057393034 -0.0057840825 -828.39344 0 1843600 -828.39344 -828.39344 -0.0036527649 -0.0028206467 -0.0053582984 -0.0027793495 -828.39344 0 1843700 -828.39344 -828.39344 5.1197136e-06 -2.9956998e-06 9.9897032e-06 8.3651376e-06 -828.39344 0 1843800 -828.39344 -828.39344 -1.0568642e-08 -3.7557529e-08 -1.7506641e-08 2.3358245e-08 -828.39344 0 1843814 -828.39344 -828.39344 -4.1475386e-09 -4.1134816e-09 6.5764395e-09 -1.4905574e-08 -828.39344 0 Loop time of 1.21249 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.375666865 -828.393442336 -828.393442336 Force two-norm initial, final = 5.33101 3.12663e-11 Force max component initial, final = 4.53996 1.74822e-11 Final line search alpha, max atom move = 1 1.74822e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93679 | 0.93679 | 0.93679 | 0.0 | 77.26 Neigh | 0.12802 | 0.12802 | 0.12802 | 0.0 | 10.56 Comm | 0.044805 | 0.044805 | 0.044805 | 0.0 | 3.70 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.06 Other | | 0.102 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59757 ave 59757 max 59757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59757 Ave neighs/atom = 515.147 Neighbor list builds = 142 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843814 -828.06693 -828.06693 1422.0798 -1069.0499 1433.6532 3901.6361 -828.06693 0 1843900 -828.08459 -828.08459 29.111133 17.477706 62.602803 7.2528915 -828.08459 0 1844000 -828.08479 -828.08479 -3.2977897 -4.8865174 -5.633201 0.62634939 -828.08479 0 1844100 -828.0848 -828.0848 -2.042371 -0.5230937 -3.1952929 -2.4087264 -828.0848 0 1844200 -828.0848 -828.0848 -0.038416642 -0.029122761 -0.12986596 0.043738796 -828.0848 0 1844300 -828.0848 -828.0848 -0.49476648 -0.15507812 -0.89707731 -0.43214402 -828.0848 0 1844400 -828.0848 -828.0848 -0.11893471 -0.12838327 -0.11510164 -0.11331921 -828.0848 0 1844500 -828.0848 -828.0848 0.082870272 0.084404847 0.094996001 0.069209968 -828.0848 0 1844600 -828.0848 -828.0848 5.9264706e-05 -8.7031525e-05 0.0002236342 4.1191442e-05 -828.0848 0 1844691 -828.0848 -828.0848 2.8541553e-07 -4.7807094e-07 7.8951029e-08 1.2553665e-06 -828.0848 0 Loop time of 1.27046 on 1 procs for 877 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 = -828.066932963 -828.084796724 -828.084796724 Force two-norm initial, final = 5.21053 1.6789e-09 Force max component initial, final = 4.5775 1.47275e-09 Final line search alpha, max atom move = 1 1.47275e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9719 | 0.9719 | 0.9719 | 0.0 | 76.50 Neigh | 0.14439 | 0.14439 | 0.14439 | 0.0 | 11.36 Comm | 0.04725 | 0.04725 | 0.04725 | 0.0 | 3.72 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.06 Other | | 0.106 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 160 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844691 -827.79576 -827.79576 1245.8094 -862.30735 1160.003 3439.7325 -827.79576 0 1844700 -827.80587 -827.80587 -526.90419 1321.0168 -626.59956 -2275.1298 -827.80587 0 1844800 -827.80986 -827.80986 2.8506779 -0.061234659 -11.132135 19.745404 -827.80986 0 1844900 -827.8099 -827.8099 1.809184 -10.814781 4.8933069 11.349026 -827.8099 0 1845000 -827.80991 -827.80991 -1.2194382 -0.95049861 1.9629645 -4.6707806 -827.80991 0 1845100 -827.80991 -827.80991 2.2782549 4.820411 0.63998743 1.3743662 -827.80991 0 1845200 -827.80991 -827.80991 0.18759369 0.49020366 0.041063033 0.031514381 -827.80991 0 1845300 -827.80991 -827.80991 -0.00079798869 0.012704512 -0.013064624 -0.0020338545 -827.80991 0 1845400 -827.80991 -827.80991 -0.0050177221 -0.00034794371 -0.00047888274 -0.01422634 -827.80991 0 1845500 -827.80991 -827.80991 -2.8285398e-07 -1.2119567e-06 1.7732985e-06 -1.4099037e-06 -827.80991 0 1845513 -827.80991 -827.80991 1.3873261e-07 1.4610934e-07 1.3413172e-07 1.3595677e-07 -827.80991 0 Loop time of 1.20532 on 1 procs for 822 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 = -827.795759246 -827.809908096 -827.809908096 Force two-norm initial, final = 4.53682 4.17547e-10 Force max component initial, final = 4.03663 1.71521e-10 Final line search alpha, max atom move = 1 1.71521e-10 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91033 | 0.91033 | 0.91033 | 0.0 | 75.53 Neigh | 0.14923 | 0.14923 | 0.14923 | 0.0 | 12.38 Comm | 0.045343 | 0.045343 | 0.045343 | 0.0 | 3.76 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.06 Other | | 0.09956 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 165 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845513 -827.58035 -827.58035 1021.6471 -601.60602 890.93238 2775.6151 -827.58035 0 1845600 -827.58938 -827.58938 3.8546231 -6.2619074 12.4423 5.383477 -827.58938 0 1845700 -827.58949 -827.58949 -1.8298325 -6.013854 2.79241 -2.2680535 -827.58949 0 1845800 -827.5895 -827.5895 -1.8484332 1.08228 -2.2403817 -4.3871978 -827.5895 0 1845900 -827.5895 -827.5895 -0.43730787 -0.07179298 -0.20732319 -1.0328074 -827.5895 0 1846000 -827.5895 -827.5895 -0.011213742 0.059220867 0.069792015 -0.16265411 -827.5895 0 1846100 -827.5895 -827.5895 -0.021938379 -0.052530895 -0.05883905 0.045554808 -827.5895 0 1846110 -827.5895 -827.5895 0.032320112 0.009141497 0.016115656 0.071703184 -827.5895 0 Loop time of 0.881414 on 1 procs for 597 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 = -827.580354108 -827.589495251 -827.589495251 Force two-norm initial, final = 3.62045 0.000138976 Force max component initial, final = 3.25805 8.4164e-05 Final line search alpha, max atom move = 1 8.4164e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66154 | 0.66154 | 0.66154 | 0.0 | 75.05 Neigh | 0.11385 | 0.11385 | 0.11385 | 0.0 | 12.92 Comm | 0.033122 | 0.033122 | 0.033122 | 0.0 | 3.76 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.06 Other | | 0.07225 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 Neighbor list builds = 125 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846110 -827.4297 -827.4297 695.51859 -442.36842 588.70308 1940.2211 -827.4297 0 1846200 -827.4342 -827.4342 23.844714 68.567726 -30.715033 33.68145 -827.4342 0 1846300 -827.43422 -827.43422 -0.53421433 2.8432783 -3.5431579 -0.90276347 -827.43422 0 1846400 -827.43423 -827.43423 0.48052951 -0.73271512 -0.12213374 2.2964374 -827.43423 0 1846500 -827.43423 -827.43423 0.054592871 0.29099875 0.51490948 -0.64212962 -827.43423 0 1846600 -827.43423 -827.43423 -0.0034978882 0.0011405976 -0.0018150791 -0.0098191832 -827.43423 0 1846700 -827.43423 -827.43423 -1.3849153e-05 -2.3726736e-05 6.1219762e-06 -2.3942699e-05 -827.43423 0 1846773 -827.43423 -827.43423 3.4386138e-06 1.1009233e-06 3.2222758e-06 5.9926424e-06 -827.43423 0 Loop time of 0.992949 on 1 procs for 663 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 = -827.429701832 -827.434226832 -827.434226832 Force two-norm initial, final = 2.52496 1.00466e-08 Force max component initial, final = 2.2779 7.03548e-09 Final line search alpha, max atom move = 1 7.03548e-09 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73539 | 0.73539 | 0.73539 | 0.0 | 74.06 Neigh | 0.13885 | 0.13885 | 0.13885 | 0.0 | 13.98 Comm | 0.037695 | 0.037695 | 0.037695 | 0.0 | 3.80 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.06 Other | | 0.08031 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 153 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846773 -827.34826 -827.34826 375.52106 -239.26211 309.94784 1055.8775 -827.34826 0 1846800 -827.34949 -827.34949 -25.739999 0.99183565 48.059872 -126.27171 -827.34949 0 1846900 -827.34962 -827.34962 6.908478 8.6106029 10.036943 2.0778877 -827.34962 0 1847000 -827.34962 -827.34962 0.044770026 0.32069364 -0.049294432 -0.13708913 -827.34962 0 1847100 -827.34962 -827.34962 -0.18728604 -0.4858044 -0.0068246811 -0.069229039 -827.34962 0 1847200 -827.34962 -827.34962 0.00037097587 0.0035798771 -0.0025425162 7.5566726e-05 -827.34962 0 1847300 -827.34962 -827.34962 -0.00011455887 0.00024064837 0.00040508482 -0.0009894098 -827.34962 0 1847332 -827.34962 -827.34962 2.6728348e-06 1.8607814e-07 1.1074314e-05 -3.2418872e-06 -827.34962 0 Loop time of 0.796778 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.348262599 -827.349621109 -827.349621109 Force two-norm initial, final = 1.37045 2.39544e-08 Force max component initial, final = 1.23981 1.30043e-08 Final line search alpha, max atom move = 1 1.30043e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6182 | 0.6182 | 0.6182 | 0.0 | 77.59 Neigh | 0.079992 | 0.079992 | 0.079992 | 0.0 | 10.04 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 3.72 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.06 Other | | 0.06832 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59623 ave 59623 max 59623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59623 Ave neighs/atom = 513.991 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 : 1847332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847332 -827.33756 -827.33756 85.297373 -23.029969 91.059423 187.86266 -827.33756 0 1847400 -827.33759 -827.33759 -2.081816 -2.1648221 -1.4619498 -2.6186761 -827.33759 0 1847500 -827.33759 -827.33759 0.59520558 -0.090651472 0.34002867 1.5362395 -827.33759 0 1847600 -827.33759 -827.33759 0.2177818 -0.60470068 0.37658866 0.88145742 -827.33759 0 1847700 -827.33759 -827.33759 -0.017037743 -0.11591392 0.11989642 -0.055095729 -827.33759 0 1847800 -827.33759 -827.33759 -0.0027825445 -0.022019406 0.015577239 -0.0019054667 -827.33759 0 1847900 -827.33759 -827.33759 -0.00014518592 -0.00043708506 -0.0012615535 0.0012630808 -827.33759 0 1848000 -827.33759 -827.33759 -2.601594e-07 4.6613829e-07 -6.7251981e-07 -5.740967e-07 -827.33759 0 1848100 -827.33759 -827.33759 -8.6674144e-08 -2.394785e-07 2.0592279e-07 -2.2646672e-07 -827.33759 0 1848140 -827.33759 -827.33759 -1.2139155e-08 -1.3168792e-08 -7.1925379e-09 -1.6056135e-08 -827.33759 0 Loop time of 1.09128 on 1 procs for 808 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 = -827.337555196 -827.3375918 -827.3375918 Force two-norm initial, final = 0.252979 3.97411e-11 Force max component initial, final = 0.220605 1.88546e-11 Final line search alpha, max atom move = 1 1.88546e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92048 | 0.92048 | 0.92048 | 0.0 | 84.35 Neigh | 0.034413 | 0.034413 | 0.034413 | 0.0 | 3.15 Comm | 0.037399 | 0.037399 | 0.037399 | 0.0 | 3.43 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.06 Other | | 0.09814 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1848140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848140 -827.39782 -827.39782 -290.29907 113.78166 -226.34484 -758.33403 -827.39782 0 1848200 -827.39847 -827.39847 0.19129261 -23.860301 3.2402309 21.193948 -827.39847 0 1848300 -827.3985 -827.3985 1.0946976 1.3818801 0.48602044 1.4161923 -827.3985 0 1848400 -827.3985 -827.3985 -0.24380133 -0.37134029 -0.26744497 -0.092618728 -827.3985 0 1848500 -827.3985 -827.3985 0.00020440498 -0.0025395301 0.0034812857 -0.00032854061 -827.3985 0 1848600 -827.3985 -827.3985 -0.00017763172 -0.00016536124 -0.00016760677 -0.00019992714 -827.3985 0 1848700 -827.3985 -827.3985 -1.5602073e-06 -1.7635063e-06 -1.1382265e-06 -1.7788889e-06 -827.3985 0 1848800 -827.3985 -827.3985 1.4970569e-07 -1.0061656e-06 6.7361252e-07 7.8167016e-07 -827.3985 0 1848900 -827.3985 -827.3985 2.8758976e-08 7.0698418e-09 2.5086241e-08 5.4120846e-08 -827.3985 0 1848937 -827.3985 -827.3985 3.1528829e-09 3.6534484e-09 -1.8104938e-09 7.615694e-09 -827.3985 0 Loop time of 1.11697 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.397821584 -827.398498078 -827.398498078 Force two-norm initial, final = 0.970611 1.36806e-11 Force max component initial, final = 0.890518 8.9432e-12 Final line search alpha, max atom move = 1 8.9432e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88637 | 0.88637 | 0.88637 | 0.0 | 79.35 Neigh | 0.09291 | 0.09291 | 0.09291 | 0.0 | 8.32 Comm | 0.040478 | 0.040478 | 0.040478 | 0.0 | 3.62 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.06 Other | | 0.09635 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 103 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 : 1848937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848937 -827.52805 -827.52805 -553.92828 369.27483 -465.0481 -1566.0116 -827.52805 0 1849000 -827.53103 -827.53103 -16.654235 -101.93967 -49.095374 101.07233 -827.53103 0 1849100 -827.53115 -827.53115 -22.35552 -20.260423 -25.404763 -21.401374 -827.53115 0 1849200 -827.53115 -827.53115 -1.1239009 -1.9964428 1.4950779 -2.8703378 -827.53115 0 1849300 -827.53115 -827.53115 0.068902884 0.42724703 -0.56265004 0.34211167 -827.53115 0 1849400 -827.53115 -827.53115 0.26251165 0.52388719 -0.17605625 0.43970402 -827.53115 0 1849500 -827.53115 -827.53115 0.0041489907 0.069629829 0.017271102 -0.074453959 -827.53115 0 1849510 -827.53115 -827.53115 -0.0032122539 0.063089437 -0.05914523 -0.013580969 -827.53115 0 Loop time of 0.876913 on 1 procs for 573 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 = -827.528046922 -827.53115261 -827.53115261 Force two-norm initial, final = 2.03661 0.000186975 Force max component initial, final = 1.83887 7.40712e-05 Final line search alpha, max atom move = 1 7.40712e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6452 | 0.6452 | 0.6452 | 0.0 | 73.58 Neigh | 0.12828 | 0.12828 | 0.12828 | 0.0 | 14.63 Comm | 0.033115 | 0.033115 | 0.033115 | 0.0 | 3.78 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.06 Other | | 0.06971 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849510 -827.72442 -827.72442 -830.19831 547.9424 -714.77944 -2323.7579 -827.72442 0 1849600 -827.73132 -827.73132 22.979825 35.867901 33.308272 -0.23669689 -827.73132 0 1849700 -827.73143 -827.73143 4.5302476 6.5085911 1.6319213 5.4502302 -827.73143 0 1849800 -827.73143 -827.73143 0.093191056 4.4619988 -5.1642722 0.98184654 -827.73143 0 1849900 -827.73143 -827.73143 -0.21546834 0.071192005 -0.032576016 -0.68502102 -827.73143 0 1850000 -827.73143 -827.73143 -0.11930649 -0.26199031 -0.28529921 0.18937006 -827.73143 0 1850100 -827.73143 -827.73143 -0.16758101 0.062824077 -0.13776083 -0.42780629 -827.73143 0 1850200 -827.73143 -827.73143 -0.056448123 -0.17943516 -0.012288811 0.022379601 -827.73143 0 1850300 -827.73143 -827.73143 -0.00053539179 0.00075267407 -0.0012819764 -0.0010768731 -827.73143 0 1850400 -827.73143 -827.73143 -2.121289e-06 -1.644267e-05 -3.1663212e-05 4.1742015e-05 -827.73143 0 1850500 -827.73143 -827.73143 -6.8830516e-08 -1.1982575e-07 5.4255316e-08 -1.4092111e-07 -827.73143 0 1850600 -827.73143 -827.73143 7.4147063e-08 1.2242422e-07 7.9139734e-08 2.0877239e-08 -827.73143 0 1850616 -827.73143 -827.73143 2.5131578e-09 3.1781868e-08 3.677794e-09 -2.7920188e-08 -827.73143 0 Loop time of 1.55815 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.724423128 -827.731429054 -827.731429054 Force two-norm initial, final = 3.03104 6.55956e-11 Force max component initial, final = 2.72834 3.73069e-11 Final line search alpha, max atom move = 1 3.73069e-11 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2309 | 1.2309 | 1.2309 | 0.0 | 79.00 Neigh | 0.1356 | 0.1356 | 0.1356 | 0.0 | 8.70 Comm | 0.05659 | 0.05659 | 0.05659 | 0.0 | 3.63 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.02 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.06 Other | | 0.1337 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59525 ave 59525 max 59525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59525 Ave neighs/atom = 513.147 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850616 -827.97893 -827.97893 -1089.6944 691.70626 -969.06302 -2991.7264 -827.97893 0 1850700 -827.99046 -827.99046 -245.77684 -228.30459 -255.17324 -253.8527 -827.99046 0 1850800 -827.99066 -827.99066 -6.8352515 -6.8047023 -9.5639265 -4.1371258 -827.99066 0 1850900 -827.99066 -827.99066 -0.82007891 -0.65330145 0.8178338 -2.6247691 -827.99066 0 1851000 -827.99066 -827.99066 0.15980359 0.42008124 -0.47603132 0.53536084 -827.99066 0 1851100 -827.99066 -827.99066 0.00040492463 -0.0027157314 0.0008153785 0.0031151268 -827.99066 0 1851200 -827.99066 -827.99066 0.000120625 0.00026417732 -0.0005948174 0.0006925151 -827.99066 0 1851300 -827.99066 -827.99066 1.1203729e-07 -1.0553873e-06 7.2102016e-07 6.7047905e-07 -827.99066 0 1851400 -827.99066 -827.99066 -3.2762601e-08 3.703868e-11 -8.8855437e-08 -9.4694041e-09 -827.99066 0 1851442 -827.99066 -827.99066 -5.3098411e-09 -6.2628505e-09 -1.8785492e-09 -7.7881237e-09 -827.99066 0 Loop time of 1.21053 on 1 procs for 826 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 = -827.978931951 -827.990663466 -827.990663466 Force two-norm initial, final = 3.91356 1.54167e-11 Force max component initial, final = 3.512 9.14282e-12 Final line search alpha, max atom move = 1 9.14282e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91789 | 0.91789 | 0.91789 | 0.0 | 75.83 Neigh | 0.14632 | 0.14632 | 0.14632 | 0.0 | 12.09 Comm | 0.045267 | 0.045267 | 0.045267 | 0.0 | 3.74 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.1002 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851442 -828.27678 -828.27678 -1207.7386 907.16805 -1182.8088 -3347.5752 -828.27678 0 1851500 -828.29156 -828.29156 -141.19328 -278.68486 126.00603 -270.90101 -828.29156 0 1851600 -828.29236 -828.29236 77.020362 -7.6764729 87.295916 151.44164 -828.29236 0 1851700 -828.29246 -828.29246 -4.8006746 -8.876619 -15.636647 10.111243 -828.29246 0 1851800 -828.29246 -828.29246 -1.9315247 -2.233606 -1.4226559 -2.1383122 -828.29246 0 1851900 -828.29247 -828.29247 -9.913916 -15.112783 -12.974561 -1.6544036 -828.29247 0 1852000 -828.29247 -828.29247 -0.99095932 -2.043882 -0.16715816 -0.76183779 -828.29247 0 1852100 -828.29247 -828.29247 -0.00074069317 0.27704897 0.62084499 -0.90011604 -828.29247 0 1852200 -828.29247 -828.29247 0.26266827 -0.22579923 0.51239699 0.50140706 -828.29247 0 1852228 -828.29247 -828.29247 0.00059501054 0.014025451 -0.034098951 0.021858532 -828.29247 0 Loop time of 1.27418 on 1 procs for 786 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 = -828.276777384 -828.292466102 -828.292466102 Force two-norm initial, final = 4.45665 6.03612e-05 Force max component initial, final = 3.92884 4.00124e-05 Final line search alpha, max atom move = 1 4.00124e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87856 | 0.87856 | 0.87856 | 0.0 | 68.95 Neigh | 0.24876 | 0.24876 | 0.24876 | 0.0 | 19.52 Comm | 0.050381 | 0.050381 | 0.050381 | 0.0 | 3.95 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.05 Other | | 0.09567 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 274 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852228 -828.5907 -828.5907 -1275.3755 1099.4144 -1411.6629 -3513.878 -828.5907 0 1852300 -828.60737 -828.60737 -90.379786 -99.447342 -108.87482 -62.817192 -828.60737 0 1852400 -828.60772 -828.60772 -19.824523 -9.8314296 -24.485612 -25.156526 -828.60772 0 1852500 -828.60773 -828.60773 1.3295572 1.8212613 1.671348 0.49606224 -828.60773 0 1852600 -828.60773 -828.60773 1.8688739 3.735442 -0.40209392 2.2732736 -828.60773 0 1852700 -828.60773 -828.60773 0.012760705 0.022805461 0.022143244 -0.0066665917 -828.60773 0 1852800 -828.60773 -828.60773 -0.0002469261 0.0012145841 -0.0020733923 0.00011802992 -828.60773 0 1852900 -828.60773 -828.60773 5.548849e-08 4.4426562e-07 6.0221954e-07 -8.8001969e-07 -828.60773 0 1853000 -828.60773 -828.60773 7.4815986e-08 6.1349102e-08 1.0499424e-07 5.8104618e-08 -828.60773 0 1853016 -828.60773 -828.60773 -6.8298375e-08 1.8332476e-07 7.3166e-08 -4.6138589e-07 -828.60773 0 Loop time of 1.14158 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.590697416 -828.60772907 -828.60772907 Force two-norm initial, final = 4.78404 6.03433e-10 Force max component initial, final = 4.12297 5.41394e-10 Final line search alpha, max atom move = 1 5.41394e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87859 | 0.87859 | 0.87859 | 0.0 | 76.96 Neigh | 0.1243 | 0.1243 | 0.1243 | 0.0 | 10.89 Comm | 0.042094 | 0.042094 | 0.042094 | 0.0 | 3.69 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.06 Other | | 0.09573 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59637 ave 59637 max 59637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59637 Ave neighs/atom = 514.112 Neighbor list builds = 136 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1853016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853016 -828.8748 -828.8748 -1123.6337 1325.4385 -1574.8604 -3121.4791 -828.8748 0 1853100 -828.88828 -828.88828 35.884798 3.6069378 4.2960179 99.751438 -828.88828 0 1853200 -828.88845 -828.88845 -30.515616 -30.127975 -0.64436569 -60.774506 -828.88845 0 1853300 -828.88846 -828.88846 5.5481905 2.7084448 12.106398 1.8297285 -828.88846 0 1853400 -828.88846 -828.88846 0.84099571 -0.18834681 1.5623671 1.1489669 -828.88846 0 1853500 -828.88846 -828.88846 0.027520719 -0.0024647869 0.015207496 0.069819449 -828.88846 0 1853600 -828.88846 -828.88846 0.00027077931 0.0012214903 0.00090554752 -0.0013146999 -828.88846 0 1853700 -828.88846 -828.88846 3.5784001e-07 2.4627645e-06 5.1787537e-07 -1.9071198e-06 -828.88846 0 1853800 -828.88846 -828.88846 -9.3153905e-08 -3.0050962e-07 1.4509745e-07 -1.2404955e-07 -828.88846 0 1853809 -828.88846 -828.88846 -1.3225881e-08 -1.4676668e-08 6.3690225e-09 -3.1369999e-08 -828.88846 0 Loop time of 1.16617 on 1 procs for 793 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 = -828.874796959 -828.88845838 -828.88845838 Force two-norm initial, final = 4.5193 9.10528e-11 Force max component initial, final = 3.66161 3.68005e-11 Final line search alpha, max atom move = 1 3.68005e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88086 | 0.88086 | 0.88086 | 0.0 | 75.53 Neigh | 0.1437 | 0.1437 | 0.1437 | 0.0 | 12.32 Comm | 0.044005 | 0.044005 | 0.044005 | 0.0 | 3.77 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.06 Other | | 0.09677 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 158 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 : 1853809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853809 -829.06144 -829.06144 -722.21217 1511.4669 -1656.1551 -2021.9483 -829.06144 0 1853900 -829.06733 -829.06733 28.478782 76.641911 45.659481 -36.865047 -829.06733 0 1854000 -829.06743 -829.06743 0.14851061 1.0243477 -2.1751394 1.5963235 -829.06743 0 1854100 -829.06743 -829.06743 0.091754059 1.9302675 -0.44169901 -1.2133063 -829.06743 0 1854200 -829.06743 -829.06743 0.20057253 0.23195457 0.2348024 0.13496063 -829.06743 0 1854300 -829.06743 -829.06743 -0.26886258 -0.090418308 -0.4239838 -0.29218564 -829.06743 0 1854400 -829.06743 -829.06743 -0.0045806791 -0.0058853449 8.2576732e-05 -0.0079392692 -829.06743 0 1854500 -829.06743 -829.06743 -0.00019200725 -0.00026532268 -0.0001752495 -0.00013544956 -829.06743 0 1854600 -829.06743 -829.06743 3.3350555e-07 2.7930306e-07 -2.5117354e-07 9.7238713e-07 -829.06743 0 1854666 -829.06743 -829.06743 -1.1073325e-08 6.1517573e-09 8.1230394e-08 -1.2060213e-07 -829.06743 0 Loop time of 1.2334 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.061441894 -829.067432932 -829.067432932 Force two-norm initial, final = 3.61153 1.76154e-10 Force max component initial, final = 2.3713 1.41446e-10 Final line search alpha, max atom move = 1 1.41446e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96314 | 0.96314 | 0.96314 | 0.0 | 78.09 Neigh | 0.11909 | 0.11909 | 0.11909 | 0.0 | 9.66 Comm | 0.045238 | 0.045238 | 0.045238 | 0.0 | 3.67 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.105 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854666 -829.07142 -829.07142 1.2179415 1679.4901 -1593.834 -82.002252 -829.07142 0 1854700 -829.07187 -829.07187 -6.3907297 -6.436281 -17.16927 4.4333613 -829.07187 0 1854800 -829.07187 -829.07187 -0.48198294 -0.097966684 -1.020435 -0.32754712 -829.07187 0 1854900 -829.07187 -829.07187 -0.074844824 -1.0610733 -0.17853887 1.0150777 -829.07187 0 1855000 -829.07187 -829.07187 0.0789012 -0.015025387 0.2606963 -0.0089673095 -829.07187 0 1855100 -829.07187 -829.07187 -0.010775155 0.0058273722 -0.014422171 -0.023730667 -829.07187 0 1855200 -829.07187 -829.07187 -3.1852556e-05 -0.00012772588 -6.6163949e-05 9.833216e-05 -829.07187 0 1855300 -829.07187 -829.07187 -2.0609568e-06 -2.9407259e-06 -1.4726548e-06 -1.7694898e-06 -829.07187 0 1855400 -829.07187 -829.07187 -1.6265979e-08 -6.8687812e-08 4.8252632e-09 1.5064612e-08 -829.07187 0 1855423 -829.07187 -829.07187 -2.1906554e-08 -1.6921999e-08 -2.3546177e-08 -2.5251485e-08 -829.07187 0 Loop time of 1.02398 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.071424683 -829.071866657 -829.071866657 Force two-norm initial, final = 2.71693 6.02563e-11 Force max component initial, final = 1.96941 2.96107e-11 Final line search alpha, max atom move = 1 2.96107e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85107 | 0.85107 | 0.85107 | 0.0 | 83.11 Neigh | 0.0454 | 0.0454 | 0.0454 | 0.0 | 4.43 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 3.47 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.06 Other | | 0.0912 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1855423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855423 -828.84612 -828.84612 951.38689 1688.7859 -1392.8707 2558.2454 -828.84612 0 1855500 -828.85465 -828.85465 -41.938102 -39.288248 -59.575347 -26.950711 -828.85465 0 1855600 -828.85469 -828.85469 -2.1767355 -1.0109311 7.9002312 -13.419507 -828.85469 0 1855700 -828.85469 -828.85469 0.90450359 1.3383614 2.3618005 -0.98665115 -828.85469 0 1855800 -828.85469 -828.85469 -0.13470888 0.068248554 0.3113927 -0.78376789 -828.85469 0 1855900 -828.85469 -828.85469 0.34499176 0.065993169 0.58667778 0.38230435 -828.85469 0 1856000 -828.85469 -828.85469 -0.075232799 -0.067283803 -0.30789944 0.14948484 -828.85469 0 1856100 -828.85469 -828.85469 -0.03100784 0.075516891 -0.11505879 -0.053481616 -828.85469 0 1856200 -828.85469 -828.85469 -0.025762467 -0.018529371 -0.029832685 -0.028925346 -828.85469 0 1856300 -828.85469 -828.85469 -2.1018992e-05 -1.2873923e-05 -3.4058959e-05 -1.6124093e-05 -828.85469 0 1856400 -828.85469 -828.85469 5.5027967e-08 1.5858055e-07 2.1377524e-07 -2.072719e-07 -828.85469 0 1856446 -828.85469 -828.85469 -1.9786183e-07 -3.7236049e-07 -1.094792e-07 -1.1174581e-07 -828.85469 0 Loop time of 1.46054 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.846116805 -828.854693551 -828.854693551 Force two-norm initial, final = 4.05014 4.87121e-10 Force max component initial, final = 2.99985 4.36646e-10 Final line search alpha, max atom move = 1 4.36646e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1476 | 1.1476 | 1.1476 | 0.0 | 78.57 Neigh | 0.13526 | 0.13526 | 0.13526 | 0.0 | 9.26 Comm | 0.053012 | 0.053012 | 0.053012 | 0.0 | 3.63 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.06 Other | | 0.1236 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 149 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1856446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856446 -828.39072 -828.39072 1942.5886 1525.2695 -1071.3964 5373.8928 -828.39072 0 1856500 -828.42376 -828.42376 112.43201 452.86535 2.1670224 -117.73635 -828.42376 0 1856600 -828.42513 -828.42513 -16.716597 -47.171288 20.293544 -23.272046 -828.42513 0 1856700 -828.42518 -828.42518 -23.588229 -22.556981 -1.6408569 -46.566849 -828.42518 0 1856800 -828.42518 -828.42518 -0.70349855 -2.0840807 1.4118843 -1.4382992 -828.42518 0 1856900 -828.42518 -828.42518 -0.43134113 0.19588057 0.5011545 -1.9910584 -828.42518 0 1857000 -828.42518 -828.42518 -0.6658134 -1.074761 -0.30100007 -0.62167914 -828.42518 0 1857100 -828.42518 -828.42518 -0.13366092 -0.11885986 -0.041044689 -0.2410782 -828.42518 0 1857200 -828.42518 -828.42518 -0.02698506 0.082447706 -0.097691219 -0.065711667 -828.42518 0 1857300 -828.42518 -828.42518 -0.0029770215 -0.028172152 0.027181995 -0.0079409077 -828.42518 0 1857400 -828.42518 -828.42518 -0.00016986303 -0.0017496613 0.00053374821 0.00070632403 -828.42518 0 1857409 -828.42518 -828.42518 0.00059430382 0.00099987373 0.00045618262 0.00032685511 -828.42518 0 Loop time of 1.43159 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.390720499 -828.425182731 -828.425182731 Force two-norm initial, final = 6.93286 1.55673e-06 Force max component initial, final = 6.30262 1.17303e-06 Final line search alpha, max atom move = 1 1.17303e-06 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0774 | 1.0774 | 1.0774 | 0.0 | 75.26 Neigh | 0.18257 | 0.18257 | 0.18257 | 0.0 | 12.75 Comm | 0.05366 | 0.05366 | 0.05366 | 0.0 | 3.75 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.06 Other | | 0.1169 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 Neighbor list builds = 201 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1857409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857409 -827.77848 -827.77848 2719.8833 1202.2695 -719.20938 7676.5898 -827.77848 0 1857500 -827.8433 -827.8433 -143.04599 392.59764 -921.13381 99.398216 -827.8433 0 1857600 -827.84423 -827.84423 2.9644635 24.25652 -5.3243922 -10.038738 -827.84423 0 1857700 -827.84424 -827.84424 17.18803 3.4328971 25.751119 22.380074 -827.84424 0 1857800 -827.84425 -827.84425 1.1577282 0.7585403 0.16901731 2.5456269 -827.84425 0 1857900 -827.84425 -827.84425 -0.13834768 0.044575784 -0.71825303 0.25863422 -827.84425 0 1858000 -827.84425 -827.84425 -0.13785275 -0.44643093 -0.063010957 0.095883624 -827.84425 0 1858100 -827.84425 -827.84425 -0.016120063 -0.03843265 0.020857972 -0.030785511 -827.84425 0 1858200 -827.84425 -827.84425 -0.017226749 -0.032003114 -0.0082928146 -0.01138432 -827.84425 0 1858300 -827.84425 -827.84425 9.6612552e-07 -1.45424e-05 -9.8174474e-06 2.7258224e-05 -827.84425 0 1858400 -827.84425 -827.84425 3.3589553e-07 3.2471407e-07 5.3375757e-07 1.4921496e-07 -827.84425 0 1858500 -827.84425 -827.84425 2.0135775e-08 -1.2097211e-08 7.5136663e-08 -2.6321275e-09 -827.84425 0 1858533 -827.84425 -827.84425 -6.4042481e-08 -5.9229652e-08 -8.2374257e-08 -5.0523535e-08 -827.84425 0 Loop time of 1.61219 on 1 procs for 1124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.778475392 -827.844247657 -827.844247657 Force two-norm initial, final = 9.53582 1.43659e-10 Force max component initial, final = 9.00634 9.66952e-11 Final line search alpha, max atom move = 1 9.66952e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2583 | 1.2583 | 1.2583 | 0.0 | 78.05 Neigh | 0.15813 | 0.15813 | 0.15813 | 0.0 | 9.81 Comm | 0.05873 | 0.05873 | 0.05873 | 0.0 | 3.64 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.06 Other | | 0.1358 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 174 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858533 -827.1045 -827.1045 3145.5704 798.27831 -425.10689 9063.5398 -827.1045 0 1858600 -827.18999 -827.18999 21.91837 79.406841 -11.113291 -2.5384401 -827.18999 0 1858700 -827.19144 -827.19144 -54.370748 25.867848 -43.106533 -145.87356 -827.19144 0 1858800 -827.19147 -827.19147 -6.2714781 -10.649235 -3.5680315 -4.5971679 -827.19147 0 1858900 -827.19148 -827.19148 -5.7206045 -10.328759 -4.3844726 -2.4485823 -827.19148 0 1859000 -827.19148 -827.19148 0.37600955 -0.11608223 0.62054204 0.62356884 -827.19148 0 1859100 -827.19148 -827.19148 -0.010876962 -0.025153142 0.01454041 -0.022018153 -827.19148 0 1859200 -827.19148 -827.19148 0.05438 0.085861059 0.019325787 0.057953153 -827.19148 0 1859300 -827.19148 -827.19148 -8.5064224e-06 -8.576251e-06 -8.4013551e-06 -8.541661e-06 -827.19148 0 1859400 -827.19148 -827.19148 -1.0086606e-07 -1.3301285e-07 -1.067651e-09 -1.6851769e-07 -827.19148 0 1859424 -827.19148 -827.19148 -1.0883522e-08 3.7448325e-08 -1.606921e-08 -5.402968e-08 -827.19148 0 Loop time of 1.36587 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.104495258 -827.191477467 -827.191477467 Force two-norm initial, final = 11.1312 1.31357e-10 Force max component initial, final = 10.6387 6.34131e-11 Final line search alpha, max atom move = 1 6.34131e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99822 | 0.99822 | 0.99822 | 0.0 | 73.08 Neigh | 0.20659 | 0.20659 | 0.20659 | 0.0 | 15.12 Comm | 0.051932 | 0.051932 | 0.051932 | 0.0 | 3.80 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.1081 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 Neighbor list builds = 227 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859424 -826.44015 -826.44015 3199.5197 349.10681 -216.14041 9465.5927 -826.44015 0 1859500 -826.53055 -826.53055 -35.158381 -47.916856 -44.108918 -13.44937 -826.53055 0 1859600 -826.53244 -826.53244 -35.767462 -11.548117 -27.663948 -68.09032 -826.53244 0 1859700 -826.53247 -826.53247 -10.386663 -19.909191 -3.2422649 -8.0085344 -826.53247 0 1859800 -826.53247 -826.53247 0.7760727 0.81983103 0.93957991 0.56880716 -826.53247 0 1859900 -826.53247 -826.53247 0.53023086 0.82475475 0.39252543 0.37341238 -826.53247 0 1860000 -826.53247 -826.53247 0.008664293 0.010721166 0.014732632 0.00053908142 -826.53247 0 1860100 -826.53247 -826.53247 1.0291498e-05 1.3746901e-06 1.1784654e-05 1.7715149e-05 -826.53247 0 1860200 -826.53247 -826.53247 -1.0612516e-07 -6.7035824e-09 -1.9040807e-07 -1.2126383e-07 -826.53247 0 1860300 -826.53247 -826.53247 -1.2426951e-07 1.0019541e-07 -1.5705526e-07 -3.159487e-07 -826.53247 0 1860308 -826.53247 -826.53247 -2.7207914e-08 2.2161537e-09 -8.8858952e-08 5.0190567e-09 -826.53247 0 Loop time of 1.37526 on 1 procs for 884 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 = -826.440151768 -826.53246948 -826.53246948 Force two-norm initial, final = 11.576 1.31043e-10 Force max component initial, final = 11.1169 1.04419e-10 Final line search alpha, max atom move = 1 1.04419e-10 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98926 | 0.98926 | 0.98926 | 0.0 | 71.93 Neigh | 0.22431 | 0.22431 | 0.22431 | 0.0 | 16.31 Comm | 0.053122 | 0.053122 | 0.053122 | 0.0 | 3.86 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.1076 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 247 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1860308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860308 -825.8254 -825.8254 3055.224 29.689763 -74.824381 9210.8066 -825.8254 0 1860400 -825.90925 -825.90925 -74.337292 -135.18983 -169.7015 81.879449 -825.90925 0 1860500 -825.91108 -825.91108 2.4220118 1.3211415 0.20305797 5.741836 -825.91108 0 1860600 -825.91109 -825.91109 -0.89703035 -0.77157454 -1.551851 -0.36766556 -825.91109 0 1860700 -825.91109 -825.91109 3.5598754 5.1208307 5.807658 -0.24886243 -825.91109 0 1860800 -825.9111 -825.9111 0.2145534 0.62340789 -0.49262962 0.51288193 -825.9111 0 1860900 -825.9111 -825.9111 0.18869719 0.38628821 -0.34186033 0.52166368 -825.9111 0 1861000 -825.9111 -825.9111 -0.0618733 -0.096393694 -0.055777107 -0.033449099 -825.9111 0 1861100 -825.9111 -825.9111 0.0018120871 0.0065072262 -0.0027422117 0.0016712468 -825.9111 0 1861200 -825.9111 -825.9111 6.587205e-06 1.4620381e-05 2.4190246e-07 4.8993315e-06 -825.9111 0 1861209 -825.9111 -825.9111 -1.0108955e-05 -1.5282905e-05 -3.3875729e-06 -1.1656388e-05 -825.9111 0 Loop time of 1.36303 on 1 procs for 901 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 = -825.825396388 -825.911095072 -825.911095072 Force two-norm initial, final = 11.2463 2.34212e-08 Force max component initial, final = 10.8242 1.79728e-08 Final line search alpha, max atom move = 1 1.79728e-08 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0225 | 1.0225 | 1.0225 | 0.0 | 75.02 Neigh | 0.17781 | 0.17781 | 0.17781 | 0.0 | 13.05 Comm | 0.051256 | 0.051256 | 0.051256 | 0.0 | 3.76 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.05 Other | | 0.1105 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 195 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861209 -825.27724 -825.27724 2775.1921 -161.6461 -20.604235 8507.8267 -825.27724 0 1861300 -825.34851 -825.34851 -73.042384 -253.46538 -48.162802 82.501032 -825.34851 0 1861400 -825.34976 -825.34976 6.1311284 12.769101 0.20047436 5.4238103 -825.34976 0 1861500 -825.34977 -825.34977 -0.63192518 -0.54155709 -0.63380711 -0.72041135 -825.34977 0 1861600 -825.34977 -825.34977 -0.21343872 -0.14641472 -0.19981035 -0.2940911 -825.34977 0 1861700 -825.34977 -825.34977 -0.010811203 0.026668702 0.023081896 -0.082184208 -825.34977 0 1861800 -825.34977 -825.34977 0.010567492 0.0098131418 0.006622401 0.015266933 -825.34977 0 1861855 -825.34977 -825.34977 -2.9715132e-05 -1.80926e-05 -0.0025202033 0.0024491505 -825.34977 0 Loop time of 1.01546 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 = -825.277244735 -825.349771049 -825.349771049 Force two-norm initial, final = 10.3839 6.84582e-06 Force max component initial, final = 10.0041 2.96494e-06 Final line search alpha, max atom move = 1 2.96494e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71844 | 0.71844 | 0.71844 | 0.0 | 70.75 Neigh | 0.17676 | 0.17676 | 0.17676 | 0.0 | 17.41 Comm | 0.040067 | 0.040067 | 0.040067 | 0.0 | 3.95 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.05 Other | | 0.07953 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59518 ave 59518 max 59518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59518 Ave neighs/atom = 513.086 Neighbor list builds = 195 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861855 -824.8009 -824.8009 2480.9552 -246.54061 34.964809 7654.4415 -824.8009 0 1861900 -824.85667 -824.85667 -1056.9552 -1221.2786 -1232.8975 -716.68943 -824.85667 0 1862000 -824.85891 -824.85891 -1.4023385 -3.1818718 21.831052 -22.856195 -824.85891 0 1862100 -824.85894 -824.85894 0.41824337 32.96749 -22.056093 -9.6566664 -824.85894 0 1862200 -824.85894 -824.85894 1.3125162 -0.36090499 7.0171685 -2.7187149 -824.85894 0 1862300 -824.85894 -824.85894 1.4527504 2.0549363 1.3895214 0.91379342 -824.85894 0 1862400 -824.85894 -824.85894 -0.31578447 0.2319997 -0.44102023 -0.73833286 -824.85894 0 1862500 -824.85894 -824.85894 -0.14089239 -1.5304561 0.73304622 0.37473272 -824.85894 0 1862600 -824.85894 -824.85894 -0.054833227 -0.09809334 0.32121529 -0.38762164 -824.85894 0 1862700 -824.85894 -824.85894 0.0028309927 -0.01782442 0.0020433509 0.024274047 -824.85894 0 1862800 -824.85894 -824.85894 0.022921434 0.032527533 0.01441606 0.021820709 -824.85894 0 1862900 -824.85894 -824.85894 0.012127002 0.0044732108 0.0058891612 0.026018635 -824.85894 0 1862991 -824.85894 -824.85894 -3.7583032e-05 -0.00017854401 2.8307261e-05 3.7487651e-05 -824.85894 0 Loop time of 1.64356 on 1 procs for 1136 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 = -824.80090006 -824.858941739 -824.858941739 Force two-norm initial, final = 9.33511 2.25703e-07 Force max component initial, final = 9.00576 2.1019e-07 Final line search alpha, max atom move = 1 2.1019e-07 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2618 | 1.2618 | 1.2618 | 0.0 | 76.77 Neigh | 0.18222 | 0.18222 | 0.18222 | 0.0 | 11.09 Comm | 0.06105 | 0.06105 | 0.06105 | 0.0 | 3.71 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.1373 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 202 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862991 -824.39734 -824.39734 2080.7874 -349.23541 47.220195 6544.3773 -824.39734 0 1863000 -824.43036 -824.43036 -1221.6021 -434.57357 -4780.0144 1549.7816 -824.43036 0 1863100 -824.44037 -824.44037 -111.10929 -13.325855 -198.56333 -121.43867 -824.44037 0 1863200 -824.44054 -824.44054 -4.1338161 -2.8723204 -8.5367014 -0.99242647 -824.44054 0 1863300 -824.44055 -824.44055 -10.302328 -23.796229 -27.789103 20.678347 -824.44055 0 1863400 -824.44055 -824.44055 -0.015412971 -1.5648574 0.50307036 1.0155481 -824.44055 0 1863500 -824.44055 -824.44055 1.0683649 -0.044291852 2.1186875 1.1306991 -824.44055 0 1863600 -824.44055 -824.44055 0.091574553 -0.51172048 0.55666795 0.22977619 -824.44055 0 1863700 -824.44055 -824.44055 0.072799746 0.084868646 0.087929239 0.045601354 -824.44055 0 1863800 -824.44055 -824.44055 0.0094299542 0.026441224 0.015015915 -0.013167276 -824.44055 0 1863900 -824.44055 -824.44055 0.060180959 0.074352476 0.064010733 0.042179668 -824.44055 0 1864000 -824.44055 -824.44055 0.00016116919 -0.00017081865 -0.0003368804 0.00099120663 -824.44055 0 1864100 -824.44055 -824.44055 -0.00016230724 -0.00014785258 -0.00018368735 -0.00015538179 -824.44055 0 1864200 -824.44055 -824.44055 5.2082875e-08 -1.3578566e-07 1.479967e-07 1.4403758e-07 -824.44055 0 1864300 -824.44055 -824.44055 3.2552402e-08 6.8220469e-08 -5.6911222e-08 8.6347958e-08 -824.44055 0 1864331 -824.44055 -824.44055 1.4936431e-08 2.1127178e-08 5.4716993e-09 1.8210416e-08 -824.44055 0 Loop time of 1.901 on 1 procs for 1340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.397343395 -824.44055046 -824.44055046 Force two-norm initial, final = 7.99002 3.76494e-11 Force max component initial, final = 7.70382 2.48831e-11 Final line search alpha, max atom move = 1 2.48831e-11 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4984 | 1.4984 | 1.4984 | 0.0 | 78.82 Neigh | 0.16924 | 0.16924 | 0.16924 | 0.0 | 8.90 Comm | 0.068911 | 0.068911 | 0.068911 | 0.0 | 3.63 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.06 Other | | 0.163 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 186 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864331 -824.06201 -824.06201 1704.1814 -387.5437 27.361851 5472.7262 -824.06201 0 1864400 -824.09185 -824.09185 -139.26558 -245.04966 -61.655278 -111.09179 -824.09185 0 1864500 -824.09257 -824.09257 78.123421 27.680735 38.480128 168.2094 -824.09257 0 1864600 -824.09258 -824.09258 -2.7886425 -5.2879642 1.9974527 -5.0754161 -824.09258 0 1864700 -824.09258 -824.09258 0.0013801726 0.13141258 1.9111866 -2.0384587 -824.09258 0 1864800 -824.09258 -824.09258 -0.0068092409 0.034157016 0.037336337 -0.091921075 -824.09258 0 1864877 -824.09258 -824.09258 -0.014986163 -0.009260325 -0.099826864 0.0641287 -824.09258 0 Loop time of 0.834631 on 1 procs for 546 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 = -824.062010841 -824.092584619 -824.092584619 Force two-norm initial, final = 6.68713 0.000145863 Force max component initial, final = 6.44529 0.000117609 Final line search alpha, max atom move = 1 0.000117609 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60732 | 0.60732 | 0.60732 | 0.0 | 72.77 Neigh | 0.1283 | 0.1283 | 0.1283 | 0.0 | 15.37 Comm | 0.032137 | 0.032137 | 0.032137 | 0.0 | 3.85 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.06 Other | | 0.06631 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 142 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 : 1864877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864877 -823.79185 -823.79185 1392.6295 -324.21146 55.827935 4446.272 -823.79185 0 1864900 -823.81036 -823.81036 22.362943 -45.682761 66.487038 46.284553 -823.81036 0 1865000 -823.81215 -823.81215 -8.2661824 11.147234 -16.170925 -19.774856 -823.81215 0 1865100 -823.81221 -823.81221 -4.7460758 -11.453054 -3.8072503 1.022077 -823.81221 0 1865200 -823.81222 -823.81222 -1.901147 -1.715392 0.94643312 -4.934482 -823.81222 0 1865300 -823.81222 -823.81222 -1.833953 -5.2016412 0.9913347 -1.2915526 -823.81222 0 1865400 -823.81222 -823.81222 0.55005815 0.51775386 0.47492828 0.65749231 -823.81222 0 1865500 -823.81222 -823.81222 -0.31318582 0.036747396 -0.41978294 -0.55652192 -823.81222 0 1865600 -823.81222 -823.81222 -0.054606147 0.10873616 -0.21436446 -0.058190145 -823.81222 0 1865700 -823.81222 -823.81222 -0.0020121805 -0.0039898907 -0.00041252076 -0.00163413 -823.81222 0 1865800 -823.81222 -823.81222 -4.8461626e-06 -7.6452792e-06 4.6429614e-07 -7.3575047e-06 -823.81222 0 1865900 -823.81222 -823.81222 -9.5274292e-07 3.016544e-07 -3.089768e-06 -7.0115133e-08 -823.81222 0 1865965 -823.81222 -823.81222 -1.0214324e-07 -7.4679971e-08 6.0368621e-09 -2.3778662e-07 -823.81222 0 Loop time of 1.57031 on 1 procs for 1088 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 = -823.791852358 -823.812215753 -823.812215753 Force two-norm initial, final = 5.4319 3.1474e-10 Force max component initial, final = 5.23848 2.80155e-10 Final line search alpha, max atom move = 1 2.80155e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2083 | 1.2083 | 1.2083 | 0.0 | 76.95 Neigh | 0.17072 | 0.17072 | 0.17072 | 0.0 | 10.87 Comm | 0.058086 | 0.058086 | 0.058086 | 0.0 | 3.70 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.06 Other | | 0.132 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 190 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1865965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865965 -823.58372 -823.58372 1035.0477 -325.40741 33.886216 3396.6642 -823.58372 0 1866000 -823.59484 -823.59484 -265.14177 -131.2416 -390.69061 -273.49311 -823.59484 0 1866100 -823.5959 -823.5959 29.63064 35.205141 -16.935896 70.622675 -823.5959 0 1866200 -823.59591 -823.59591 -0.22505692 -1.532428 -0.66079893 1.5180561 -823.59591 0 1866300 -823.59592 -823.59592 5.3985411 14.369295 1.2035176 0.62281044 -823.59592 0 1866400 -823.59592 -823.59592 -0.035940185 -0.34356531 0.3593583 -0.12361355 -823.59592 0 1866500 -823.59592 -823.59592 -0.41951394 -0.11050597 -0.77101033 -0.37702553 -823.59592 0 1866600 -823.59592 -823.59592 0.11406974 0.10190758 0.15073447 0.089567168 -823.59592 0 1866700 -823.59592 -823.59592 0.0013652613 0.015100678 -0.024441818 0.013436924 -823.59592 0 1866800 -823.59592 -823.59592 -1.9237235e-06 -1.1121491e-05 5.2019778e-06 1.4834316e-07 -823.59592 0 1866900 -823.59592 -823.59592 2.4789516e-09 -4.489819e-09 3.9674642e-08 -2.7747968e-08 -823.59592 0 1867000 -823.59592 -823.59592 3.7973385e-08 -3.0619916e-08 3.0085453e-08 1.1445462e-07 -823.59592 0 1867013 -823.59592 -823.59592 -1.7468851e-08 -5.8824862e-10 -4.2899151e-08 -8.9191526e-09 -823.59592 0 Loop time of 1.49336 on 1 procs for 1048 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 = -823.583720373 -823.595915879 -823.595915879 Force two-norm initial, final = 4.1584 5.35128e-11 Force max component initial, final = 4.00318 5.05709e-11 Final line search alpha, max atom move = 1 5.05709e-11 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1762 | 1.1762 | 1.1762 | 0.0 | 78.76 Neigh | 0.13521 | 0.13521 | 0.13521 | 0.0 | 9.05 Comm | 0.054071 | 0.054071 | 0.054071 | 0.0 | 3.62 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.06 Other | | 0.1267 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867013 -823.43464 -823.43464 750.99366 -216.48333 24.508863 2444.9555 -823.43464 0 1867100 -823.44097 -823.44097 -11.363318 63.187325 -51.236272 -46.041008 -823.44097 0 1867200 -823.44102 -823.44102 1.5238149 17.484603 -18.087393 5.1742346 -823.44102 0 1867300 -823.44102 -823.44102 -3.3207608 -3.8989918 -4.6604545 -1.402836 -823.44102 0 1867400 -823.44103 -823.44103 -0.078448353 -0.12083689 -0.02465278 -0.089855391 -823.44103 0 1867448 -823.44103 -823.44103 -0.22475165 -0.18451799 -0.27657106 -0.21316591 -823.44103 0 Loop time of 0.683045 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 = -823.434639022 -823.441025136 -823.441025136 Force two-norm initial, final = 2.9899 0.000516561 Force max component initial, final = 2.88227 0.000326095 Final line search alpha, max atom move = 1 0.000326095 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48232 | 0.48232 | 0.48232 | 0.0 | 70.61 Neigh | 0.12126 | 0.12126 | 0.12126 | 0.0 | 17.75 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 3.82 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.05 Other | | 0.05291 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 123 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 : 1867448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867448 -823.3426 -823.3426 458.53734 -137.92552 5.6173839 1507.9202 -823.3426 0 1867500 -823.34491 -823.34491 51.273148 7.3619579 160.77685 -14.319358 -823.34491 0 1867600 -823.34505 -823.34505 -1.3672527 -0.88846562 -0.25558918 -2.9577032 -823.34505 0 1867700 -823.34505 -823.34505 -0.95430196 -0.341451 -0.68512944 -1.8363254 -823.34505 0 1867800 -823.34505 -823.34505 -0.34885558 0.35281259 -1.6253111 0.22593175 -823.34505 0 1867900 -823.34505 -823.34505 -0.002080977 -0.0022346835 -0.0088048587 0.0047966111 -823.34505 0 1867935 -823.34505 -823.34505 -0.0025193778 -0.0021566238 -0.0053598205 -4.1689211e-05 -823.34505 0 Loop time of 0.749296 on 1 procs for 487 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 = -823.342600353 -823.345053557 -823.345053557 Force two-norm initial, final = 1.84394 6.82994e-06 Force max component initial, final = 1.77797 6.32038e-06 Final line search alpha, max atom move = 1 6.32038e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54111 | 0.54111 | 0.54111 | 0.0 | 72.22 Neigh | 0.11836 | 0.11836 | 0.11836 | 0.0 | 15.80 Comm | 0.02912 | 0.02912 | 0.02912 | 0.0 | 3.89 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.06 Other | | 0.06018 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59340 ave 59340 max 59340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59340 Ave neighs/atom = 511.552 Neighbor list builds = 130 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867935 -823.30632 -823.30632 178.26228 -43.846231 -2.4724287 581.1055 -823.30632 0 1868000 -823.3067 -823.3067 3.8800317 -15.694703 15.19163 12.143169 -823.3067 0 1868100 -823.30671 -823.30671 -0.29643289 3.5858313 -8.8034459 4.328316 -823.30671 0 1868172 -823.30671 -823.30671 -0.1336083 -0.13079236 -0.13745695 -0.13257559 -823.30671 0 Loop time of 0.388669 on 1 procs for 237 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 = -823.306322263 -823.306708672 -823.306708672 Force two-norm initial, final = 0.710991 0.000396589 Force max component initial, final = 0.685256 0.0001621 Final line search alpha, max atom move = 1 0.0001621 Iterations, force evaluations = 237 474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26015 | 0.26015 | 0.26015 | 0.0 | 66.93 Neigh | 0.08315 | 0.08315 | 0.08315 | 0.0 | 21.39 Comm | 0.015944 | 0.015944 | 0.015944 | 0.0 | 4.10 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.06 Other | | 0.02916 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 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 : 1868172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868172 -823.32537 -823.32537 -64.954384 57.18294 -0.79485939 -251.25123 -823.32537 0 1868200 -823.32544 -823.32544 -20.553264 -10.782168 -19.242523 -31.635102 -823.32544 0 1868300 -823.32545 -823.32545 0.079732175 0.0084667062 0.097782961 0.13294686 -823.32545 0 1868400 -823.32545 -823.32545 -0.21955741 -0.12651918 -0.3923707 -0.13978235 -823.32545 0 1868500 -823.32545 -823.32545 -0.014492493 0.086752073 -0.069527993 -0.060701558 -823.32545 0 1868600 -823.32545 -823.32545 5.5293823e-05 0.0038588568 0.002608198 -0.0063011734 -823.32545 0 1868700 -823.32545 -823.32545 -3.6917043e-06 -6.7442357e-06 -1.7266404e-06 -2.604237e-06 -823.32545 0 1868800 -823.32545 -823.32545 1.6681438e-08 1.7438553e-07 1.2590846e-07 -2.5024968e-07 -823.32545 0 1868865 -823.32545 -823.32545 8.9398923e-09 1.5460345e-08 1.0836915e-08 5.2241613e-10 -823.32545 0 Loop time of 0.925977 on 1 procs for 693 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 = -823.325365419 -823.325447401 -823.325447401 Force two-norm initial, final = 0.315535 2.51274e-11 Force max component initial, final = 0.296296 1.82317e-11 Final line search alpha, max atom move = 1 1.82317e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76004 | 0.76004 | 0.76004 | 0.0 | 82.08 Neigh | 0.047659 | 0.047659 | 0.047659 | 0.0 | 5.15 Comm | 0.03314 | 0.03314 | 0.03314 | 0.0 | 3.58 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.07 Other | | 0.08439 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59347 ave 59347 max 59347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59347 Ave neighs/atom = 511.612 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 : 1868865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868865 -823.39972 -823.39972 -352.24365 87.260587 -0.53162002 -1143.4599 -823.39972 0 1868900 -823.4011 -823.4011 32.835652 -47.173983 -0.10537155 145.78631 -823.4011 0 1869000 -823.4012 -823.4012 2.6315036 9.6844913 9.9487841 -11.738765 -823.4012 0 1869100 -823.40121 -823.40121 -3.1859665 -2.4008359 -3.3478135 -3.8092501 -823.40121 0 1869200 -823.40121 -823.40121 -0.87187117 -1.3082395 -0.38865172 -0.91872229 -823.40121 0 1869300 -823.40121 -823.40121 -0.022946596 -0.025867352 0.022087033 -0.065059469 -823.40121 0 1869400 -823.40121 -823.40121 -0.0045408763 -0.0080358384 -0.0022881355 -0.0032986549 -823.40121 0 1869500 -823.40121 -823.40121 -2.5770883e-05 -6.9339292e-05 -4.688303e-05 3.8909672e-05 -823.40121 0 1869600 -823.40121 -823.40121 8.710648e-06 5.8217468e-06 3.2374105e-06 1.7072787e-05 -823.40121 0 1869638 -823.40121 -823.40121 -6.9868587e-07 -4.3849158e-07 -9.5687315e-07 -7.0069287e-07 -823.40121 0 Loop time of 1.0727 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 = -823.399719536 -823.401205359 -823.401205359 Force two-norm initial, final = 1.39646 1.49394e-09 Force max component initial, final = 1.34844 1.12831e-09 Final line search alpha, max atom move = 1 1.12831e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84972 | 0.84972 | 0.84972 | 0.0 | 79.21 Neigh | 0.089629 | 0.089629 | 0.089629 | 0.0 | 8.36 Comm | 0.039239 | 0.039239 | 0.039239 | 0.0 | 3.66 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.06 Other | | 0.09333 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59347 ave 59347 max 59347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59347 Ave neighs/atom = 511.612 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869638 -823.5304 -823.5304 -613.14779 171.1436 -25.506144 -1985.0808 -823.5304 0 1869700 -823.53479 -823.53479 -27.677484 108.74946 -84.791244 -106.99066 -823.53479 0 1869800 -823.53496 -823.53496 -1.9130984 -2.6702403 -2.5871983 -0.48185677 -823.53496 0 1869900 -823.53497 -823.53497 -8.3449096 -8.1788622 -5.4663 -11.389567 -823.53497 0 1870000 -823.53497 -823.53497 -0.084476686 -0.19131564 -0.070684242 0.008569826 -823.53497 0 1870100 -823.53497 -823.53497 1.4108056 1.4086913 1.691513 1.1322124 -823.53497 0 1870200 -823.53497 -823.53497 0.0092406001 0.0097209727 0.04441747 -0.026416642 -823.53497 0 1870300 -823.53497 -823.53497 0.047560394 0.061009363 0.041886704 0.039785117 -823.53497 0 1870400 -823.53497 -823.53497 0.00027855403 0.0028732472 -0.0022161745 0.00017858937 -823.53497 0 1870486 -823.53497 -823.53497 -5.4409803e-07 -4.7170734e-07 -4.4184083e-07 -7.1874593e-07 -823.53497 0 Loop time of 1.21467 on 1 procs for 848 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 = -823.530398375 -823.534968664 -823.534968664 Force two-norm initial, final = 2.4265 1.44005e-09 Force max component initial, final = 2.34071 8.47506e-10 Final line search alpha, max atom move = 1 8.47506e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93117 | 0.93117 | 0.93117 | 0.0 | 76.66 Neigh | 0.13486 | 0.13486 | 0.13486 | 0.0 | 11.10 Comm | 0.045357 | 0.045357 | 0.045357 | 0.0 | 3.73 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Other | | 0.1024 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59375 ave 59375 max 59375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59375 Ave neighs/atom = 511.853 Neighbor list builds = 150 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870486 -823.71953 -823.71953 -873.12903 233.13083 -39.072741 -2813.4452 -823.71953 0 1870500 -823.727 -823.727 22.547683 396.45468 -81.757596 -247.05403 -823.727 0 1870600 -823.72885 -823.72885 -26.898315 -47.610025 54.274091 -87.359012 -823.72885 0 1870700 -823.7289 -823.7289 1.6701547 3.7019748 -0.41216743 1.7206566 -823.7289 0 1870800 -823.7289 -823.7289 -0.5973034 0.2736428 -0.41833591 -1.6472171 -823.7289 0 1870900 -823.7289 -823.7289 1.1163591 -0.2733769 1.7255943 1.8968601 -823.7289 0 1871000 -823.7289 -823.7289 0.034617695 0.052795392 -0.028311408 0.0793691 -823.7289 0 1871025 -823.7289 -823.7289 -0.011190358 -0.005588693 -0.050244704 0.022262323 -823.7289 0 Loop time of 0.826752 on 1 procs for 539 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 = -823.71952767 -823.728897751 -823.728897751 Force two-norm initial, final = 3.43852 0.000118291 Force max component initial, final = 3.31693 5.92239e-05 Final line search alpha, max atom move = 1 5.92239e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59139 | 0.59139 | 0.59139 | 0.0 | 71.53 Neigh | 0.13697 | 0.13697 | 0.13697 | 0.0 | 16.57 Comm | 0.032397 | 0.032397 | 0.032397 | 0.0 | 3.92 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.06 Other | | 0.06542 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 153 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871025 -823.9701 -823.9701 -1117.0662 287.60905 -33.516594 -3605.291 -823.9701 0 1871100 -823.98559 -823.98559 -27.934899 -65.448468 -24.50317 6.1469405 -823.98559 0 1871200 -823.98594 -823.98594 -3.6059168 -1.7962541 2.5567637 -11.57826 -823.98594 0 1871300 -823.98595 -823.98595 0.42321035 1.0498846 -0.50282586 0.72257231 -823.98595 0 1871400 -823.98595 -823.98595 -0.053505748 0.23316167 -0.37106518 -0.022613735 -823.98595 0 1871500 -823.98595 -823.98595 0.0055626461 0.03435375 -0.031863215 0.014197403 -823.98595 0 1871558 -823.98595 -823.98595 -0.014499955 -0.011188577 -0.014873725 -0.017437565 -823.98595 0 Loop time of 0.83714 on 1 procs for 533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.970102066 -823.985952707 -823.985952707 Force two-norm initial, final = 4.40729 3.00795e-05 Force max component initial, final = 4.24949 2.05533e-05 Final line search alpha, max atom move = 1 2.05533e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58494 | 0.58494 | 0.58494 | 0.0 | 69.87 Neigh | 0.15371 | 0.15371 | 0.15371 | 0.0 | 18.36 Comm | 0.033237 | 0.033237 | 0.033237 | 0.0 | 3.97 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.05 Other | | 0.0647 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 172 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871558 -824.28499 -824.28499 -1401.2976 283.96838 -54.132244 -4433.7289 -824.28499 0 1871600 -824.3077 -824.3077 -562.12346 -281.72627 -472.14153 -932.50257 -824.3077 0 1871700 -824.30918 -824.30918 -34.226105 -69.296684 -102.33855 68.956922 -824.30918 0 1871800 -824.30927 -824.30927 -2.5116522 -2.7271395 -3.188292 -1.6195252 -824.30927 0 1871900 -824.30928 -824.30928 1.5621243 2.7384617 0.38029063 1.5676206 -824.30928 0 1872000 -824.30928 -824.30928 0.09183198 0.84772192 0.73890215 -1.3111281 -824.30928 0 1872100 -824.30928 -824.30928 0.38131377 0.41969226 0.35511327 0.36913579 -824.30928 0 1872200 -824.30928 -824.30928 0.032172202 -0.0033417363 0.020441143 0.079417198 -824.30928 0 1872300 -824.30928 -824.30928 -0.034342887 -0.027718361 -0.023562038 -0.051748261 -824.30928 0 1872321 -824.30928 -824.30928 0.02418471 0.040948001 0.01338709 0.018219038 -824.30928 0 Loop time of 1.14684 on 1 procs for 763 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 = -824.284988489 -824.309277313 -824.309277313 Force two-norm initial, final = 5.41324 5.92804e-05 Force max component initial, final = 5.22437 4.82302e-05 Final line search alpha, max atom move = 1 4.82302e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83807 | 0.83807 | 0.83807 | 0.0 | 73.08 Neigh | 0.1712 | 0.1712 | 0.1712 | 0.0 | 14.93 Comm | 0.044271 | 0.044271 | 0.044271 | 0.0 | 3.86 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.06 Other | | 0.09249 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 190 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1872321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872321 -824.66758 -824.66758 -1668.4336 284.41268 -68.844433 -5220.8692 -824.66758 0 1872400 -824.70119 -824.70119 176.8538 216.42089 182.28219 131.85833 -824.70119 0 1872500 -824.70197 -824.70197 -1.0552845 -1.7660554 -6.033087 4.6332889 -824.70197 0 1872600 -824.70198 -824.70198 -2.5775642 0.93334237 -5.7504428 -2.9155922 -824.70198 0 1872700 -824.70198 -824.70198 -0.59445958 -0.49938684 -0.64358953 -0.64040237 -824.70198 0 1872800 -824.70198 -824.70198 0.42147124 0.48969037 0.61200876 0.16271458 -824.70198 0 1872900 -824.70198 -824.70198 0.18725618 0.14469127 0.16792371 0.24915355 -824.70198 0 1873000 -824.70198 -824.70198 0.084345227 0.054070308 0.082788582 0.11617679 -824.70198 0 1873100 -824.70198 -824.70198 0.0014237511 0.002467802 -0.0008357478 0.0026391989 -824.70198 0 1873106 -824.70198 -824.70198 0.038500007 0.061371121 0.028937777 0.025191124 -824.70198 0 Loop time of 1.20744 on 1 procs for 785 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 = -824.66757648 -824.701982802 -824.701982802 Force two-norm initial, final = 6.37198 8.53662e-05 Force max component initial, final = 6.14958 7.22524e-05 Final line search alpha, max atom move = 1 7.22524e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86236 | 0.86236 | 0.86236 | 0.0 | 71.42 Neigh | 0.20002 | 0.20002 | 0.20002 | 0.0 | 16.57 Comm | 0.047634 | 0.047634 | 0.047634 | 0.0 | 3.95 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.09656 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59431 ave 59431 max 59431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59431 Ave neighs/atom = 512.336 Neighbor list builds = 222 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873106 -825.12039 -825.12039 -1914.1194 246.56112 -35.137704 -5953.7815 -825.12039 0 1873200 -825.16511 -825.16511 38.674987 97.62719 3.8696463 14.528125 -825.16511 0 1873300 -825.16625 -825.16625 7.2640275 -27.437026 -2.9562672 52.185376 -825.16625 0 1873400 -825.16626 -825.16626 -6.2696135 -4.8234614 -9.517158 -4.4682211 -825.16626 0 1873500 -825.16626 -825.16626 -1.4690738 -0.73037302 -1.0756396 -2.6012088 -825.16626 0 1873600 -825.16626 -825.16626 -0.18340001 -0.085700137 -0.015969276 -0.44853062 -825.16626 0 1873700 -825.16626 -825.16626 -0.62172752 -0.78048116 -0.34950294 -0.73519845 -825.16626 0 1873800 -825.16626 -825.16626 -0.18905095 -0.1296681 -0.23185301 -0.20563174 -825.16626 0 1873900 -825.16626 -825.16626 0.39888878 0.051955288 0.12950478 1.0152063 -825.16626 0 1874000 -825.16626 -825.16626 -0.1279482 -0.54626928 0.035044114 0.12738056 -825.16626 0 1874100 -825.16626 -825.16626 -0.00035894792 -0.00099576053 0.00015115911 -0.00023224234 -825.16626 0 1874182 -825.16626 -825.16626 -0.00029696641 -0.00035009212 -0.00024133976 -0.00029946734 -825.16626 0 Loop time of 1.54522 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.120392558 -825.166263405 -825.166263405 Force two-norm initial, final = 7.26442 8.50186e-07 Force max component initial, final = 7.00976 4.11951e-07 Final line search alpha, max atom move = 1 4.11951e-07 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1809 | 1.1809 | 1.1809 | 0.0 | 76.42 Neigh | 0.17317 | 0.17317 | 0.17317 | 0.0 | 11.21 Comm | 0.058299 | 0.058299 | 0.058299 | 0.0 | 3.77 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.06 Other | | 0.1317 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59428 ave 59428 max 59428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59428 Ave neighs/atom = 512.31 Neighbor list builds = 192 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874182 -825.64391 -825.64391 -2174.2331 155.16962 -0.8899684 -6676.9791 -825.64391 0 1874200 -825.69288 -825.69288 303.27306 146.49225 742.02783 21.299102 -825.69288 0 1874300 -825.70206 -825.70206 8.2484555 -3.1022159 -13.199398 41.046981 -825.70206 0 1874400 -825.70225 -825.70225 -6.8493739 -14.016225 3.4993036 -10.0312 -825.70225 0 1874500 -825.70226 -825.70226 -3.3003359 -4.5209448 0.28569878 -5.6657616 -825.70226 0 1874600 -825.70226 -825.70226 -0.1631733 0.038229189 -0.41392791 -0.11382119 -825.70226 0 1874700 -825.70226 -825.70226 -0.068387522 -0.12960968 -0.51604563 0.44049274 -825.70226 0 1874800 -825.70226 -825.70226 0.058671863 0.028336263 0.09383782 0.053841507 -825.70226 0 1874900 -825.70226 -825.70226 -0.0002625273 -0.0027959609 0.00231801 -0.00030963097 -825.70226 0 1874974 -825.70226 -825.70226 -2.5810035e-06 -3.6025133e-06 -2.0900043e-06 -2.0504928e-06 -825.70226 0 Loop time of 1.19818 on 1 procs for 792 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 = -825.643914686 -825.702261352 -825.702261352 Force two-norm initial, final = 8.14063 5.59124e-09 Force max component initial, final = 7.85729 4.23661e-09 Final line search alpha, max atom move = 1 4.23661e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86869 | 0.86869 | 0.86869 | 0.0 | 72.50 Neigh | 0.1847 | 0.1847 | 0.1847 | 0.0 | 15.42 Comm | 0.046779 | 0.046779 | 0.046779 | 0.0 | 3.90 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.09714 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59530 ave 59530 max 59530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59530 Ave neighs/atom = 513.19 Neighbor list builds = 206 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874974 -826.23333 -826.23333 -2366.4172 18.183218 36.180674 -7153.6154 -826.23333 0 1875000 -826.295 -826.295 346.69554 366.67068 431.0994 242.31655 -826.295 0 1875100 -826.30231 -826.30231 -8.3467301 -58.450477 3.5122172 29.898069 -826.30231 0 1875200 -826.30282 -826.30282 -5.1680591 0.43728256 -13.637917 -2.3035428 -826.30282 0 1875300 -826.30283 -826.30283 3.2258684 17.338128 -5.3137402 -2.3467829 -826.30283 0 1875400 -826.30283 -826.30283 1.1088205 0.043686622 1.8132334 1.4695414 -826.30283 0 1875500 -826.30283 -826.30283 0.036544247 0.08859949 0.11495777 -0.093924515 -826.30283 0 1875600 -826.30283 -826.30283 -0.14022339 -0.15193286 -0.043555337 -0.22518197 -826.30283 0 1875700 -826.30283 -826.30283 0.011721022 0.010443086 0.012614246 0.012105733 -826.30283 0 1875800 -826.30283 -826.30283 0.00030822853 0.00036041163 0.00036661609 0.00019765787 -826.30283 0 1875900 -826.30283 -826.30283 -1.7563277e-07 -1.8471361e-07 -2.1385885e-07 -1.2832585e-07 -826.30283 0 1875997 -826.30283 -826.30283 -3.8507848e-09 4.1315373e-09 -1.5763632e-08 7.9740158e-11 -826.30283 0 Loop time of 1.50717 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.233331506 -826.302833278 -826.302833278 Force two-norm initial, final = 8.72847 5.24167e-11 Force max component initial, final = 8.41349 1.853e-11 Final line search alpha, max atom move = 1 1.853e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1288 | 1.1288 | 1.1288 | 0.0 | 74.90 Neigh | 0.19619 | 0.19619 | 0.19619 | 0.0 | 13.02 Comm | 0.057047 | 0.057047 | 0.057047 | 0.0 | 3.79 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.06 Other | | 0.124 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 Neighbor list builds = 218 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1875997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875997 -826.8732 -826.8732 -2518.7172 -191.57329 128.68076 -7493.2591 -826.8732 0 1876000 -826.88296 -826.88296 666.40155 -2881.8746 -3459.2921 8340.3713 -826.88296 0 1876100 -826.94908 -826.94908 168.84541 -73.403648 422.65685 157.28304 -826.94908 0 1876200 -826.95056 -826.95056 -6.0659201 -2.7868584 -9.1991198 -6.2117822 -826.95056 0 1876300 -826.95057 -826.95057 2.6040294 6.2858871 7.2725045 -5.7463032 -826.95057 0 1876400 -826.95057 -826.95057 0.15086497 1.1133409 -0.037333083 -0.62341291 -826.95057 0 1876500 -826.95057 -826.95057 -0.17969302 -0.33620675 -0.18643256 -0.016439741 -826.95057 0 1876600 -826.95057 -826.95057 0.060084697 -0.10438185 0.13155201 0.15308393 -826.95057 0 1876700 -826.95057 -826.95057 -0.012149233 -0.071845298 0.025381224 0.010016375 -826.95057 0 1876800 -826.95057 -826.95057 -0.00011791766 9.1383035e-05 0.00091311666 -0.0013582527 -826.95057 0 1876900 -826.95057 -826.95057 -1.635439e-06 -3.9503785e-06 1.0303724e-08 -9.6624217e-07 -826.95057 0 1876989 -826.95057 -826.95057 9.3287088e-08 8.8955645e-08 2.6483326e-07 -7.3927645e-08 -826.95057 0 Loop time of 1.42742 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.8731998 -826.950573433 -826.950573433 Force two-norm initial, final = 9.1483 3.52647e-10 Force max component initial, final = 8.80768 3.11115e-10 Final line search alpha, max atom move = 1 3.11115e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0879 | 1.0879 | 1.0879 | 0.0 | 76.21 Neigh | 0.16493 | 0.16493 | 0.16493 | 0.0 | 11.55 Comm | 0.053622 | 0.053622 | 0.053622 | 0.0 | 3.76 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.06 Other | | 0.1199 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 184 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 : 1876989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876989 -827.53275 -827.53275 -2520.509 -488.03042 279.6654 -7353.162 -827.53275 0 1877000 -827.59507 -827.59507 -261.11691 -271.94278 -196.01491 -315.39305 -827.59507 0 1877100 -827.60882 -827.60882 -127.00129 -287.09492 -323.12517 229.21622 -827.60882 0 1877200 -827.60959 -827.60959 -27.94802 -63.569325 -27.433143 7.1584083 -827.60959 0 1877300 -827.60961 -827.60961 -1.6838 0.090798044 5.888867 -11.031065 -827.60961 0 1877400 -827.60961 -827.60961 -0.80416837 -0.14352399 -1.2104571 -1.058524 -827.60961 0 1877500 -827.60961 -827.60961 -0.0015077523 -0.021266236 0.075238495 -0.058495516 -827.60961 0 1877600 -827.60961 -827.60961 -3.0614357e-05 -0.00019754297 -2.9601472e-05 0.00013530137 -827.60961 0 1877700 -827.60961 -827.60961 -3.1026521e-05 -3.1042681e-05 -3.0121865e-05 -3.1915018e-05 -827.60961 0 1877784 -827.60961 -827.60961 1.7897685e-08 6.9509825e-08 -1.7979169e-08 2.1623997e-09 -827.60961 0 Loop time of 1.2083 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.532753697 -827.609614773 -827.609614773 Force two-norm initial, final = 9.00847 9.93471e-11 Force max component initial, final = 8.63774 8.15961e-11 Final line search alpha, max atom move = 1 8.15961e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87415 | 0.87415 | 0.87415 | 0.0 | 72.35 Neigh | 0.18981 | 0.18981 | 0.18981 | 0.0 | 15.71 Comm | 0.04706 | 0.04706 | 0.04706 | 0.0 | 3.89 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.06 Other | | 0.09642 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877784 -828.15712 -828.15712 -2377.4138 -834.34868 469.96712 -6767.86 -828.15712 0 1877800 -828.21212 -828.21212 -85.086863 13.879449 -108.77996 -160.36008 -828.21212 0 1877900 -828.22154 -828.22154 96.491601 -204.77717 344.85739 149.39458 -828.22154 0 1878000 -828.22201 -828.22201 18.398292 19.857794 18.479332 16.857751 -828.22201 0 1878100 -828.22202 -828.22202 -2.0218422 -6.7455742 -1.954269 2.6343166 -828.22202 0 1878200 -828.22202 -828.22202 -0.13570825 0.65525085 -0.44284127 -0.61953434 -828.22202 0 1878300 -828.22202 -828.22202 0.23397845 0.37988727 0.16003101 0.16201707 -828.22202 0 1878400 -828.22202 -828.22202 0.041845367 0.037636538 0.044640662 0.043258899 -828.22202 0 1878466 -828.22202 -828.22202 0.00059563009 -0.0089371038 0.019066156 -0.0083421617 -828.22202 0 Loop time of 1.08758 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.157118876 -828.222022783 -828.222022783 Force two-norm initial, final = 8.34564 2.71555e-05 Force max component initial, final = 7.94554 2.23715e-05 Final line search alpha, max atom move = 1 2.23715e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75093 | 0.75093 | 0.75093 | 0.0 | 69.05 Neigh | 0.20951 | 0.20951 | 0.20951 | 0.0 | 19.26 Comm | 0.043437 | 0.043437 | 0.043437 | 0.0 | 3.99 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.05 Other | | 0.083 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 234 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878466 -828.67019 -828.67019 -1912.1934 -1189.7552 789.82878 -5336.6539 -828.67019 0 1878500 -828.70706 -828.70706 -72.68716 -242.48478 89.079855 -64.656556 -828.70706 0 1878600 -828.71069 -828.71069 -1.1828163 -11.284768 -36.576538 44.312857 -828.71069 0 1878700 -828.71077 -828.71077 3.084605 0.50607692 5.3126864 3.4350517 -828.71077 0 1878800 -828.71078 -828.71078 2.4048967 -0.58984032 5.9379585 1.8665718 -828.71078 0 1878900 -828.71078 -828.71078 -0.75506993 -4.6606107 1.3187162 1.0766848 -828.71078 0 1879000 -828.71078 -828.71078 -1.0860742 -0.40706657 -1.9436152 -0.907541 -828.71078 0 1879100 -828.71078 -828.71078 -0.008147842 -0.12559847 0.0022959838 0.098858957 -828.71078 0 1879200 -828.71078 -828.71078 0.0076274723 0.01222058 -0.019024982 0.029686819 -828.71078 0 1879300 -828.71078 -828.71078 8.5413606e-07 -1.0474783e-05 3.0504674e-05 -1.7467483e-05 -828.71078 0 1879365 -828.71078 -828.71078 -1.2929407e-07 -8.8194353e-07 -3.0513882e-07 7.9920013e-07 -828.71078 0 Loop time of 1.31074 on 1 procs for 899 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 = -828.670185281 -828.710777074 -828.710777074 Force two-norm initial, final = 6.74065 1.5042e-09 Force max component initial, final = 6.26203 1.03447e-09 Final line search alpha, max atom move = 1 1.03447e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99175 | 0.99175 | 0.99175 | 0.0 | 75.66 Neigh | 0.15947 | 0.15947 | 0.15947 | 0.0 | 12.17 Comm | 0.049286 | 0.049286 | 0.049286 | 0.0 | 3.76 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.05 Other | | 0.1093 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879365 -828.98979 -828.98979 -1236.2396 -1545.2554 1155.7055 -3319.1688 -828.98979 0 1879400 -829.00352 -829.00352 -137.87118 -307.00683 -167.93565 61.328938 -829.00352 0 1879500 -829.00474 -829.00474 26.101071 -27.421678 113.34555 -7.6206589 -829.00474 0 1879600 -829.00479 -829.00479 -6.520569 -10.448549 4.6588462 -13.772004 -829.00479 0 1879700 -829.0048 -829.0048 -1.7869837 0.036090643 -0.81494816 -4.5820937 -829.0048 0 1879800 -829.0048 -829.0048 0.84121548 4.3104336 1.0298649 -2.816652 -829.0048 0 1879900 -829.0048 -829.0048 -0.071218825 0.48330591 -0.47412753 -0.22283485 -829.0048 0 1880000 -829.0048 -829.0048 -0.015666209 0.019079934 0.000292193 -0.066370755 -829.0048 0 1880100 -829.0048 -829.0048 -0.0023941644 -0.0010009272 -0.0020850868 -0.0040964792 -829.0048 0 1880200 -829.0048 -829.0048 1.6227555e-05 -2.0427388e-05 8.2255715e-05 -1.3145662e-05 -829.0048 0 1880300 -829.0048 -829.0048 6.5612421e-05 6.2520228e-05 5.1571853e-05 8.2745183e-05 -829.0048 0 1880388 -829.0048 -829.0048 1.8270776e-07 -5.4724972e-08 1.7811814e-07 4.247301e-07 -829.0048 0 Loop time of 1.45149 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.989787393 -829.004796736 -829.004796736 Force two-norm initial, final = 4.64455 6.10843e-10 Force max component initial, final = 3.89317 4.98212e-10 Final line search alpha, max atom move = 1 4.98212e-10 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1279 | 1.1279 | 1.1279 | 0.0 | 77.71 Neigh | 0.14525 | 0.14525 | 0.14525 | 0.0 | 10.01 Comm | 0.053818 | 0.053818 | 0.053818 | 0.0 | 3.71 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.06 Other | | 0.1235 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 162 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1880388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880388 -829.07361 -829.07361 -283.66358 -1675.6219 1558.4935 -733.86231 -829.07361 0 1880400 -829.07463 -829.07463 -84.990681 -101.83388 -72.768265 -80.369897 -829.07463 0 1880500 -829.07477 -829.07477 -3.1385692 -1.2935448 -0.64495065 -7.4772121 -829.07477 0 1880600 -829.07477 -829.07477 0.14016919 0.26009184 -0.20569587 0.3661116 -829.07477 0 1880700 -829.07477 -829.07477 0.028679442 -0.0052081525 0.033671036 0.057575444 -829.07477 0 1880800 -829.07477 -829.07477 0.0019904543 0.020770212 -0.0029805463 -0.011818302 -829.07477 0 1880900 -829.07477 -829.07477 -0.00025725804 -0.00026749471 -0.00011607492 -0.00038820448 -829.07477 0 1881000 -829.07477 -829.07477 -5.8729683e-08 1.2816674e-08 -3.8037081e-08 -1.5096864e-07 -829.07477 0 1881028 -829.07477 -829.07477 -2.2050483e-08 -1.1318308e-08 -2.8260617e-08 -2.6572522e-08 -829.07477 0 Loop time of 0.898408 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 = -829.073608054 -829.074769635 -829.074769635 Force two-norm initial, final = 2.83066 5.31625e-11 Force max component initial, final = 1.96493 3.31308e-11 Final line search alpha, max atom move = 1 3.31308e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71437 | 0.71437 | 0.71437 | 0.0 | 79.52 Neigh | 0.07247 | 0.07247 | 0.07247 | 0.0 | 8.07 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 3.64 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.06 Other | | 0.07822 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 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 : 1881028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881028 -828.94643 -828.94643 542.88986 -1655.0704 1756.794 1526.946 -828.94643 0 1881100 -828.94976 -828.94976 2.5391045 3.4189906 12.156858 -7.9585353 -828.94976 0 1881200 -828.94982 -828.94982 2.4584735 10.154554 -3.100471 0.32133726 -828.94982 0 1881300 -828.94982 -828.94982 -0.85955668 -0.80970926 -1.436521 -0.33243975 -828.94982 0 1881400 -828.94982 -828.94982 -0.86546392 -0.57527825 -0.79124562 -1.2298679 -828.94982 0 1881500 -828.94982 -828.94982 -0.059229654 -0.12140388 -0.061862382 0.005577302 -828.94982 0 1881600 -828.94982 -828.94982 -0.0041285992 0.0099822506 -0.012777713 -0.0095903358 -828.94982 0 1881700 -828.94982 -828.94982 1.6032697e-05 0.00018905605 -3.896497e-05 -0.00010199299 -828.94982 0 1881800 -828.94982 -828.94982 -4.1570443e-07 -1.2298703e-07 -2.7380224e-07 -8.5032401e-07 -828.94982 0 1881883 -828.94982 -828.94982 3.3753489e-08 5.4919519e-08 6.0615051e-08 -1.4274102e-08 -828.94982 0 Loop time of 1.20708 on 1 procs for 855 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 = -828.946429961 -828.949823022 -828.949823022 Force two-norm initial, final = 3.39122 9.87749e-11 Force max component initial, final = 2.06 7.10686e-11 Final line search alpha, max atom move = 1 7.10686e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94845 | 0.94845 | 0.94845 | 0.0 | 78.57 Neigh | 0.10891 | 0.10891 | 0.10891 | 0.0 | 9.02 Comm | 0.044541 | 0.044541 | 0.044541 | 0.0 | 3.69 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.06 Other | | 0.1043 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 120 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 : 1881883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881883 -829.16989 -829.16989 -989.7335 -196.25169 -169.0835 -2603.8653 -829.16989 0 1881900 -829.17753 -829.17753 35.92488 1.9853729 103.01257 2.7766984 -829.17753 0 1882000 -829.17891 -829.17891 12.472113 -3.6986089 31.318915 9.7960348 -829.17891 0 1882100 -829.17893 -829.17893 -0.92161839 -2.4387542 4.7358199 -5.0619208 -829.17893 0 1882200 -829.17893 -829.17893 1.2316328 2.2287412 1.0299856 0.43617173 -829.17893 0 1882300 -829.17893 -829.17893 0.40190951 0.19024327 0.6308407 0.38464457 -829.17893 0 1882400 -829.17893 -829.17893 -0.03931101 -0.0065717307 -0.08311304 -0.02824826 -829.17893 0 1882500 -829.17893 -829.17893 -0.0005079201 -0.00052808474 -0.0012719455 0.00027626989 -829.17893 0 1882600 -829.17893 -829.17893 -2.4732662e-05 -2.7493983e-05 -3.4635556e-05 -1.2068448e-05 -829.17893 0 1882603 -829.17893 -829.17893 -2.926857e-07 7.5016123e-06 7.7358918e-06 -1.6115561e-05 -829.17893 0 Loop time of 1.05091 on 1 procs for 720 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 = -829.16989307 -829.178927507 -829.178927507 Force two-norm initial, final = 3.19624 4.74863e-08 Force max component initial, final = 3.05357 1.88997e-08 Final line search alpha, max atom move = 1 1.88997e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80019 | 0.80019 | 0.80019 | 0.0 | 76.14 Neigh | 0.12208 | 0.12208 | 0.12208 | 0.0 | 11.62 Comm | 0.039573 | 0.039573 | 0.039573 | 0.0 | 3.77 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.06 Other | | 0.08821 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 134 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882603 -828.95173 -828.95173 994.28895 -1622.0235 1957.4994 2647.3908 -828.95173 0 1882700 -828.96075 -828.96075 -98.102127 -132.7247 -15.591772 -145.98991 -828.96075 0 1882800 -828.96079 -828.96079 0.14310566 -0.60575549 1.3587651 -0.32369261 -828.96079 0 1882900 -828.96079 -828.96079 0.48707592 1.8806105 0.087656788 -0.50703953 -828.96079 0 1883000 -828.96079 -828.96079 0.067750552 0.10190915 0.052971131 0.048371374 -828.96079 0 1883100 -828.96079 -828.96079 0.063368955 0.16164695 -0.0036734805 0.032133398 -828.96079 0 1883158 -828.96079 -828.96079 -0.07506088 -0.061583053 -0.071784014 -0.091815574 -828.96079 0 Loop time of 0.820993 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.951734785 -828.960787199 -828.960787199 Force two-norm initial, final = 4.40109 0.000163581 Force max component initial, final = 3.10404 0.000107648 Final line search alpha, max atom move = 1 0.000107648 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61618 | 0.61618 | 0.61618 | 0.0 | 75.05 Neigh | 0.10626 | 0.10626 | 0.10626 | 0.0 | 12.94 Comm | 0.030861 | 0.030861 | 0.030861 | 0.0 | 3.76 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.06 Other | | 0.06711 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 117 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 : 1883158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883158 -828.65711 -828.65711 1310.4791 -1383.3636 1787.5647 3527.2361 -828.65711 0 1883200 -828.67165 -828.67165 106.28406 51.571782 198.23558 69.044806 -828.67165 0 1883300 -828.67244 -828.67244 15.212018 21.313582 39.411828 -15.089356 -828.67244 0 1883400 -828.67247 -828.67247 1.9557702 -0.10533615 3.8413773 2.1312693 -828.67247 0 1883500 -828.67247 -828.67247 -0.88779876 -0.21782176 -1.1366591 -1.3089154 -828.67247 0 1883600 -828.67247 -828.67247 0.16570271 0.88797306 -1.4831951 1.0923302 -828.67247 0 1883700 -828.67247 -828.67247 0.044451843 0.024755676 -0.0081282266 0.11672808 -828.67247 0 1883800 -828.67247 -828.67247 0.007688399 -0.015787574 0.003234625 0.035618146 -828.67247 0 1883900 -828.67247 -828.67247 0.00050678066 0.0032977458 0.011391421 -0.013168824 -828.67247 0 1884000 -828.67247 -828.67247 1.9125289e-07 2.8292965e-07 2.8261264e-07 8.2163683e-09 -828.67247 0 1884095 -828.67247 -828.67247 1.7158106e-08 -8.280028e-10 1.9347587e-08 3.2954734e-08 -828.67247 0 Loop time of 1.37155 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.657109619 -828.67246703 -828.67246703 Force two-norm initial, final = 5.06429 5.57806e-11 Force max component initial, final = 4.13636 3.86435e-11 Final line search alpha, max atom move = 1 3.86435e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 75.91 Neigh | 0.16475 | 0.16475 | 0.16475 | 0.0 | 12.01 Comm | 0.051238 | 0.051238 | 0.051238 | 0.0 | 3.74 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Other | | 0.1135 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59749 ave 59749 max 59749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59749 Ave neighs/atom = 515.078 Neighbor list builds = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884095 -828.35704 -828.35704 1374.643 -1156.7629 1574.311 3706.3809 -828.35704 0 1884100 -828.3667 -828.3667 -3136.6765 -4768.4187 -941.30479 -3700.3059 -828.3667 0 1884200 -828.37341 -828.37341 5.1999917 34.55862 -10.60458 -8.3540645 -828.37341 0 1884300 -828.37346 -828.37346 -5.9875504 0.52012823 -11.901725 -6.5810549 -828.37346 0 1884400 -828.37347 -828.37347 0.79655318 1.8341113 1.0885786 -0.53303032 -828.37347 0 1884500 -828.37347 -828.37347 -0.063650239 0.025276501 -0.11778892 -0.098438301 -828.37347 0 1884600 -828.37347 -828.37347 -0.060237851 -0.10887123 -0.0076360605 -0.064206263 -828.37347 0 1884638 -828.37347 -828.37347 0.0048767695 0.0045778371 -0.0244154 0.034467872 -828.37347 0 Loop time of 0.81696 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.357036809 -828.373468378 -828.373468378 Force two-norm initial, final = 5.0785 5.58272e-05 Force max component initial, final = 4.34746 4.04275e-05 Final line search alpha, max atom move = 1 4.04275e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60223 | 0.60223 | 0.60223 | 0.0 | 73.72 Neigh | 0.11715 | 0.11715 | 0.11715 | 0.0 | 14.34 Comm | 0.031082 | 0.031082 | 0.031082 | 0.0 | 3.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.06 Other | | 0.06586 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 130 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 : 1884638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884638 -828.08927 -828.08927 1253.2495 -901.01258 1308.1661 3352.595 -828.08927 0 1884700 -828.10217 -828.10217 -35.757814 -40.991525 -86.403426 20.121507 -828.10217 0 1884800 -828.10273 -828.10273 -16.915519 -22.635067 -19.025111 -9.0863785 -828.10273 0 1884900 -828.10274 -828.10274 1.8018663 -1.902319 3.5274843 3.7804337 -828.10274 0 1885000 -828.10274 -828.10274 -1.9101818 -3.2915319 -1.2564033 -1.1826101 -828.10274 0 1885100 -828.10274 -828.10274 -0.0088746934 -0.056034511 0.042619814 -0.013209383 -828.10274 0 1885200 -828.10274 -828.10274 -0.083297033 -0.089821614 -0.022079812 -0.13798967 -828.10274 0 1885300 -828.10274 -828.10274 -0.0010720527 0.0013042962 -0.0022572236 -0.0022632308 -828.10274 0 1885400 -828.10274 -828.10274 8.8918309e-05 0.00010210397 7.6712119e-05 8.7938844e-05 -828.10274 0 1885500 -828.10274 -828.10274 -2.0856396e-08 8.409386e-09 -3.8100965e-08 -3.2877609e-08 -828.10274 0 1885521 -828.10274 -828.10274 9.92901e-09 -9.3049772e-09 2.7375625e-08 1.1716382e-08 -828.10274 0 Loop time of 1.26477 on 1 procs for 883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.089267676 -828.102738683 -828.102738683 Force two-norm initial, final = 4.50389 3.77914e-11 Force max component initial, final = 3.93345 3.2124e-11 Final line search alpha, max atom move = 1 3.2124e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9778 | 0.9778 | 0.9778 | 0.0 | 77.31 Neigh | 0.13245 | 0.13245 | 0.13245 | 0.0 | 10.47 Comm | 0.046713 | 0.046713 | 0.046713 | 0.0 | 3.69 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.06 Other | | 0.1069 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 147 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 : 1885521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885521 -827.87473 -827.87473 991.52352 -682.38947 964.27603 2692.684 -827.87473 0 1885600 -827.88338 -827.88338 -14.252165 -34.229928 -62.405702 53.879134 -827.88338 0 1885700 -827.88352 -827.88352 1.6904795 4.2495454 5.7294515 -4.9075583 -827.88352 0 1885800 -827.88352 -827.88352 2.5046933 11.553297 -5.3929772 1.3537604 -827.88352 0 1885900 -827.88352 -827.88352 0.15603318 0.066309637 0.093407403 0.30838251 -827.88352 0 1886000 -827.88352 -827.88352 -0.28305591 -0.14818502 -0.26557984 -0.43540288 -827.88352 0 1886100 -827.88352 -827.88352 -0.099248167 0.08539434 -0.15877861 -0.22436024 -827.88352 0 1886110 -827.88352 -827.88352 -0.063126503 -0.15536954 -0.03416904 0.00015907341 -827.88352 0 Loop time of 0.918032 on 1 procs for 589 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 = -827.874733274 -827.88352314 -827.88352314 Force two-norm initial, final = 3.57408 0.000237952 Force max component initial, final = 3.15993 0.000182376 Final line search alpha, max atom move = 1 0.000182376 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65313 | 0.65313 | 0.65313 | 0.0 | 71.14 Neigh | 0.15672 | 0.15672 | 0.15672 | 0.0 | 17.07 Comm | 0.035886 | 0.035886 | 0.035886 | 0.0 | 3.91 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.05 Other | | 0.07167 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 174 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 : 1886110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886110 -827.72399 -827.72399 699.29724 -445.64396 637.13618 1906.3995 -827.72399 0 1886200 -827.72835 -827.72835 -25.675747 15.952134 36.913633 -129.89301 -827.72835 0 1886300 -827.72841 -827.72841 -1.9342158 -0.98802714 -3.1131971 -1.7014232 -827.72841 0 1886400 -827.72841 -827.72841 0.73297672 -2.111673 4.3975274 -0.086924227 -827.72841 0 1886500 -827.72841 -827.72841 0.11495764 0.21797418 0.16895128 -0.042052537 -827.72841 0 1886600 -827.72841 -827.72841 0.08632387 0.15413326 0.029636308 0.075202036 -827.72841 0 1886651 -827.72841 -827.72841 -0.09536966 -0.090525923 0.023648675 -0.21923173 -827.72841 0 Loop time of 0.822345 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 = -827.72398777 -827.728408079 -827.728408079 Force two-norm initial, final = 2.50361 0.000310023 Force max component initial, final = 2.23762 0.000257317 Final line search alpha, max atom move = 1 0.000257317 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60571 | 0.60571 | 0.60571 | 0.0 | 73.66 Neigh | 0.11919 | 0.11919 | 0.11919 | 0.0 | 14.49 Comm | 0.031236 | 0.031236 | 0.031236 | 0.0 | 3.80 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.06 Other | | 0.06564 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 1886651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886651 -827.6428 -827.6428 396.59785 -242.47026 370.14287 1062.1209 -827.6428 0 1886700 -827.64408 -827.64408 -38.318911 -30.264851 -22.700595 -61.991287 -827.64408 0 1886800 -827.64415 -827.64415 0.78255165 2.6009446 -0.10152119 -0.15176846 -827.64415 0 1886900 -827.64415 -827.64415 0.64963625 -0.37495393 4.1080375 -1.7841748 -827.64415 0 1887000 -827.64415 -827.64415 -0.053802775 -0.20238485 0.16753946 -0.12656293 -827.64415 0 1887100 -827.64415 -827.64415 -0.00012148051 -0.024152233 0.013380969 0.010406823 -827.64415 0 1887200 -827.64415 -827.64415 -0.0001864708 -0.00033824593 0.00060386195 -0.00082502843 -827.64415 0 1887300 -827.64415 -827.64415 -2.4596669e-05 -3.5378029e-05 -4.8044034e-05 9.6320546e-06 -827.64415 0 1887400 -827.64415 -827.64415 -2.439798e-08 -7.6058501e-09 -1.9968119e-08 -4.5619971e-08 -827.64415 0 1887468 -827.64415 -827.64415 1.7408667e-08 4.0776963e-08 1.4454571e-08 -3.0055312e-09 -827.64415 0 Loop time of 1.1441 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.642796265 -827.644145815 -827.644145815 Force two-norm initial, final = 1.39685 5.48864e-11 Force max component initial, final = 1.24682 4.78729e-11 Final line search alpha, max atom move = 1 4.78729e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90352 | 0.90352 | 0.90352 | 0.0 | 78.97 Neigh | 0.098024 | 0.098024 | 0.098024 | 0.0 | 8.57 Comm | 0.042018 | 0.042018 | 0.042018 | 0.0 | 3.67 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.06 Other | | 0.09966 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1887468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887468 -827.63306 -827.63306 53.038163 -33.106487 48.210213 144.01076 -827.63306 0 1887500 -827.63309 -827.63309 2.6254945 -7.0980117 3.785444 11.189051 -827.63309 0 1887600 -827.63309 -827.63309 -0.10373565 -0.19434389 0.19411054 -0.31097359 -827.63309 0 1887700 -827.63309 -827.63309 -0.018727544 -0.50882908 0.13054997 0.32209647 -827.63309 0 1887788 -827.63309 -827.63309 0.13764204 -0.010721606 0.25867569 0.16497202 -827.63309 0 Loop time of 0.466696 on 1 procs for 320 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 = -827.633063802 -827.633090955 -827.633090955 Force two-norm initial, final = 0.189473 0.000364037 Force max component initial, final = 0.169068 0.000303686 Final line search alpha, max atom move = 1 0.000303686 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37485 | 0.37485 | 0.37485 | 0.0 | 80.32 Neigh | 0.036229 | 0.036229 | 0.036229 | 0.0 | 7.76 Comm | 0.016327 | 0.016327 | 0.016327 | 0.0 | 3.50 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.06 Other | | 0.03897 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 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 : 1887788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887788 -827.69471 -827.69471 -295.61602 126.18323 -253.04055 -759.99074 -827.69471 0 1887800 -827.69527 -827.69527 58.474037 32.05839 109.33707 34.026654 -827.69527 0 1887900 -827.69539 -827.69539 -21.401798 -24.528057 -5.607883 -34.069454 -827.69539 0 1888000 -827.69539 -827.69539 1.3094791 0.86264872 2.7967376 0.26905104 -827.69539 0 1888100 -827.69539 -827.69539 -1.3043621 -3.2428865 0.92197816 -1.5921779 -827.69539 0 1888182 -827.69539 -827.69539 0.00016409162 -0.0075833924 0.004100352 0.0039753152 -827.69539 0 Loop time of 0.601537 on 1 procs for 394 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 = -827.694705278 -827.695394083 -827.695394083 Force two-norm initial, final = 0.983895 2.96183e-05 Force max component initial, final = 0.892233 8.90233e-06 Final line search alpha, max atom move = 1 8.90233e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4393 | 0.4393 | 0.4393 | 0.0 | 73.03 Neigh | 0.090792 | 0.090792 | 0.090792 | 0.0 | 15.09 Comm | 0.023071 | 0.023071 | 0.023071 | 0.0 | 3.84 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.06 Other | | 0.04795 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59597 ave 59597 max 59597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59597 Ave neighs/atom = 513.767 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1888182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888182 -827.82644 -827.82644 -559.74387 395.63669 -520.11888 -1554.7494 -827.82644 0 1888200 -827.82911 -827.82911 28.220778 -29.252667 22.161648 91.753353 -827.82911 0 1888300 -827.82953 -827.82953 1.8361546 0.54174112 0.33893818 4.6277844 -827.82953 0 1888400 -827.82954 -827.82954 0.10560605 -0.1777043 -0.49786467 0.99238711 -827.82954 0 1888500 -827.82954 -827.82954 -2.3696602 -1.6920901 -2.6369197 -2.7799707 -827.82954 0 1888600 -827.82954 -827.82954 -0.11453178 0.037121452 -0.3953002 0.014583405 -827.82954 0 1888700 -827.82954 -827.82954 -0.0086446202 -0.1126361 -0.13547295 0.22217518 -827.82954 0 1888800 -827.82954 -827.82954 0.29434955 0.39855281 0.30549491 0.17900093 -827.82954 0 1888900 -827.82954 -827.82954 -0.16397134 -0.19639898 -0.15572355 -0.1397915 -827.82954 0 1889000 -827.82954 -827.82954 0.00059186184 0.0051530223 0.006951987 -0.010329424 -827.82954 0 1889100 -827.82954 -827.82954 0.00030407196 0.00047045302 0.00031636696 0.0001253959 -827.82954 0 1889175 -827.82954 -827.82954 1.6593039e-07 1.9849184e-07 2.1684726e-07 8.2452075e-08 -827.82954 0 Loop time of 1.38328 on 1 procs for 993 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 = -827.82643925 -827.829541466 -827.829541466 Force two-norm initial, final = 2.0494 3.84908e-10 Force max component initial, final = 1.82518 2.5454e-10 Final line search alpha, max atom move = 1 2.5454e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 79.70 Neigh | 0.11035 | 0.11035 | 0.11035 | 0.0 | 7.98 Comm | 0.049891 | 0.049891 | 0.049891 | 0.0 | 3.61 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.06 Other | | 0.1196 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59557 ave 59557 max 59557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59557 Ave neighs/atom = 513.422 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1889175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889175 -828.02373 -828.02373 -850.25981 571.08821 -806.69832 -2315.1693 -828.02373 0 1889200 -828.03 -828.03 -58.933609 -157.07711 274.86771 -294.59142 -828.03 0 1889300 -828.03068 -828.03068 -4.148759 -7.8009958 -2.6620414 -1.9832398 -828.03068 0 1889400 -828.03069 -828.03069 -0.81133697 -1.3604126 -0.096665666 -0.97693265 -828.03069 0 1889500 -828.03069 -828.03069 -0.80581517 -3.5379857 -1.9124875 3.0330276 -828.03069 0 1889600 -828.03069 -828.03069 -0.30370417 -0.067386853 -0.58321044 -0.2605152 -828.03069 0 1889700 -828.03069 -828.03069 -0.089880847 0.0028522947 -0.16808363 -0.10441121 -828.03069 0 1889800 -828.03069 -828.03069 -0.1006073 -0.18423847 0.012469241 -0.13005268 -828.03069 0 1889900 -828.03069 -828.03069 -0.010483891 0.025735394 -0.063036446 0.0058493791 -828.03069 0 1890000 -828.03069 -828.03069 -0.0060955623 0.0048864887 0.00087184539 -0.024045021 -828.03069 0 1890100 -828.03069 -828.03069 -0.027590093 -0.010764765 -0.034330014 -0.0376755 -828.03069 0 1890200 -828.03069 -828.03069 0.0058615584 -0.0041431269 0.0057056929 0.016022109 -828.03069 0 1890300 -828.03069 -828.03069 -0.0055505588 -0.0092041344 -0.0041962803 -0.0032512618 -828.03069 0 1890400 -828.03069 -828.03069 0.00061439096 0.00046928004 0.0028056446 -0.0014317517 -828.03069 0 1890500 -828.03069 -828.03069 0.00082502748 0.0010762857 0.00045430565 0.00094449105 -828.03069 0 1890600 -828.03069 -828.03069 -2.592239e-06 7.1777469e-05 -6.8641873e-05 -1.0912312e-05 -828.03069 0 1890694 -828.03069 -828.03069 6.3075652e-08 5.8098578e-08 7.1945973e-08 5.9182406e-08 -828.03069 0 Loop time of 2.06217 on 1 procs for 1519 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 = -828.023733075 -828.030688041 -828.030688041 Force two-norm initial, final = 3.05774 1.30735e-10 Force max component initial, final = 2.71755 8.44386e-11 Final line search alpha, max atom move = 1 8.44386e-11 Iterations, force evaluations = 1519 3038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.687 | 1.687 | 1.687 | 0.0 | 81.81 Neigh | 0.11758 | 0.11758 | 0.11758 | 0.0 | 5.70 Comm | 0.072892 | 0.072892 | 0.072892 | 0.0 | 3.53 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.01 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.07 Other | | 0.183 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 130 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 : 1890694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890694 -828.27733 -828.27733 -1066.9832 769.38691 -1068.7909 -2901.5457 -828.27733 0 1890700 -828.28495 -828.28495 -507.27982 -296.0458 -748.39813 -477.39552 -828.28495 0 1890800 -828.28838 -828.28838 -64.405448 -23.063609 -23.338065 -146.81467 -828.28838 0 1890900 -828.2886 -828.2886 1.091038 1.183636 3.5487095 -1.4592316 -828.2886 0 1891000 -828.28861 -828.28861 -7.0094126 -13.571181 -1.5808403 -5.8762161 -828.28861 0 1891100 -828.28861 -828.28861 -0.87144676 -1.2811005 -0.89258561 -0.4406542 -828.28861 0 1891200 -828.28861 -828.28861 -0.28587589 -0.032056419 -0.47480159 -0.35076967 -828.28861 0 1891300 -828.28861 -828.28861 -0.35135216 -0.81054473 -0.060115408 -0.18339633 -828.28861 0 1891400 -828.28861 -828.28861 0.13964354 0.16384511 0.067153554 0.18793196 -828.28861 0 1891500 -828.28861 -828.28861 -0.17342046 -0.13063084 -0.11006447 -0.27956608 -828.28861 0 1891600 -828.28861 -828.28861 0.015177854 0.0069478633 0.018211594 0.020374104 -828.28861 0 1891619 -828.28861 -828.28861 -0.023038107 -0.029519983 -0.024675537 -0.0149188 -828.28861 0 Loop time of 1.36254 on 1 procs for 925 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.277332828 -828.288605934 -828.288605934 Force two-norm initial, final = 3.87043 5.10141e-05 Force max component initial, final = 3.40526 3.46342e-05 Final line search alpha, max atom move = 1 3.46342e-05 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0291 | 1.0291 | 1.0291 | 0.0 | 75.53 Neigh | 0.16982 | 0.16982 | 0.16982 | 0.0 | 12.46 Comm | 0.051062 | 0.051062 | 0.051062 | 0.0 | 3.75 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.06 Other | | 0.1116 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 188 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891619 -828.56912 -828.56912 -1222.1811 976.00812 -1312.1837 -3330.3679 -828.56912 0 1891700 -828.58361 -828.58361 138.18118 244.42673 10.123707 159.99311 -828.58361 0 1891800 -828.5839 -828.5839 -4.6960088 8.2444791 -2.3384569 -19.994049 -828.5839 0 1891900 -828.58392 -828.58392 5.3844656 7.4286215 4.441672 4.2831031 -828.58392 0 1892000 -828.58392 -828.58392 -1.2336477 -1.5310146 -2.3963429 0.22641434 -828.58392 0 1892100 -828.58392 -828.58392 0.8054053 0.28717386 -0.98850407 3.1175461 -828.58392 0 1892200 -828.58392 -828.58392 0.040419376 -0.051852404 -0.016725195 0.18983573 -828.58392 0 1892300 -828.58392 -828.58392 0.04100109 0.11679129 -0.072131613 0.078343593 -828.58392 0 1892400 -828.58392 -828.58392 0.018970063 -0.0076297716 0.037502829 0.027037132 -828.58392 0 1892500 -828.58392 -828.58392 0.0006248833 0.00037491302 0.0011480879 0.00035164899 -828.58392 0 1892587 -828.58392 -828.58392 -0.00014750288 -0.00043634113 9.4938354e-05 -0.00010110586 -828.58392 0 Loop time of 1.44537 on 1 procs for 968 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 = -828.569119091 -828.583919482 -828.583919482 Force two-norm initial, final = 4.49898 5.60895e-07 Force max component initial, final = 3.90769 5.11791e-07 Final line search alpha, max atom move = 1 5.11791e-07 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0758 | 1.0758 | 1.0758 | 0.0 | 74.43 Neigh | 0.19676 | 0.19676 | 0.19676 | 0.0 | 13.61 Comm | 0.054563 | 0.054563 | 0.054563 | 0.0 | 3.77 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.06 Other | | 0.1173 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59589 ave 59589 max 59589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59589 Ave neighs/atom = 513.698 Neighbor list builds = 216 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892587 -828.86844 -828.86844 -1232.8357 1195.3502 -1546.5362 -3347.321 -828.86844 0 1892600 -828.88087 -828.88087 11.408289 -320.09441 55.302379 299.0169 -828.88087 0 1892700 -828.88358 -828.88358 18.461426 18.146708 17.467785 19.769785 -828.88358 0 1892800 -828.88368 -828.88368 8.6266669 18.738075 -3.2781731 10.420099 -828.88368 0 1892900 -828.88368 -828.88368 0.24492434 2.9964755 0.37202827 -2.6337308 -828.88368 0 1893000 -828.88369 -828.88369 -0.028474846 -0.2901536 0.17954009 0.025188966 -828.88369 0 1893100 -828.88369 -828.88369 0.4625318 -0.011814524 0.89277243 0.5066375 -828.88369 0 1893200 -828.88369 -828.88369 0.56530722 -0.20218958 1.085722 0.81238926 -828.88369 0 1893300 -828.88369 -828.88369 -0.13451503 -0.15313299 -0.093408095 -0.15700402 -828.88369 0 1893400 -828.88369 -828.88369 0.019876887 0.025273197 0.045768136 -0.011410672 -828.88369 0 1893415 -828.88369 -828.88369 -0.0042330558 -0.00467754 0.00073802253 -0.0087596499 -828.88369 0 Loop time of 1.24544 on 1 procs for 828 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 = -828.868442769 -828.883686445 -828.883686445 Force two-norm initial, final = 4.69008 1.55136e-05 Force max component initial, final = 3.92663 1.02763e-05 Final line search alpha, max atom move = 1 1.02763e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92054 | 0.92054 | 0.92054 | 0.0 | 73.91 Neigh | 0.17622 | 0.17622 | 0.17622 | 0.0 | 14.15 Comm | 0.047488 | 0.047488 | 0.047488 | 0.0 | 3.81 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.06 Other | | 0.1003 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 194 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893415 -829.1239 -829.1239 -1010.0893 1448.4531 -1718.4124 -2760.3086 -829.1239 0 1893500 -829.13456 -829.13456 100.40444 55.014291 35.043159 211.15586 -829.13456 0 1893600 -829.13477 -829.13477 -4.4429588 -15.162742 -6.9931159 8.8269814 -829.13477 0 1893700 -829.13478 -829.13478 7.6955402 9.249716 6.0673522 7.7695524 -829.13478 0 1893800 -829.13478 -829.13478 0.069260706 0.085524272 -0.0069075603 0.1291654 -829.13478 0 1893900 -829.13478 -829.13478 -0.01561923 -0.015971133 0.024754128 -0.055640685 -829.13478 0 1894000 -829.13478 -829.13478 -0.053009015 -0.034332073 -0.094326312 -0.03036866 -829.13478 0 1894100 -829.13478 -829.13478 -0.0013907031 -0.00066008643 -0.0042530587 0.00074103576 -829.13478 0 1894200 -829.13478 -829.13478 2.7318712e-06 6.050759e-06 -6.9971788e-07 2.8445723e-06 -829.13478 0 1894221 -829.13478 -829.13478 4.1156571e-06 1.690622e-06 6.6219605e-06 4.0343889e-06 -829.13478 0 Loop time of 1.17874 on 1 procs for 806 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 = -829.123899407 -829.134776639 -829.134776639 Force two-norm initial, final = 4.28573 9.34293e-09 Force max component initial, final = 3.23725 7.76599e-09 Final line search alpha, max atom move = 1 7.76599e-09 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89646 | 0.89646 | 0.89646 | 0.0 | 76.05 Neigh | 0.13845 | 0.13845 | 0.13845 | 0.0 | 11.75 Comm | 0.044196 | 0.044196 | 0.044196 | 0.0 | 3.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.06 Other | | 0.09876 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 152 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894221 -829.2631 -829.2631 -530.99639 1685.7789 -1800.8163 -1477.9518 -829.2631 0 1894300 -829.26655 -829.26655 16.565844 39.315175 16.209322 -5.826964 -829.26655 0 1894400 -829.26658 -829.26658 3.5850557 2.3176898 1.9414289 6.4960485 -829.26658 0 1894500 -829.26658 -829.26658 -3.3536804 0.80701171 -3.4611215 -7.4069313 -829.26658 0 1894600 -829.26658 -829.26658 0.00038054237 -0.051208467 -0.02029565 0.072645744 -829.26658 0 1894622 -829.26658 -829.26658 0.19037382 0.33256036 0.28570851 -0.04714742 -829.26658 0 Loop time of 0.628635 on 1 procs for 401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.263098388 -829.266581193 -829.266581193 Force two-norm initial, final = 3.41211 0.000519802 Force max component initial, final = 2.11157 0.000389808 Final line search alpha, max atom move = 1 0.000389808 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45419 | 0.45419 | 0.45419 | 0.0 | 72.25 Neigh | 0.10023 | 0.10023 | 0.10023 | 0.0 | 15.94 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 3.85 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.06 Other | | 0.04955 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894622 -829.20744 -829.20744 260.58863 1851.2874 -1715.0226 645.50105 -829.20744 0 1894700 -829.20848 -829.20848 -0.24057045 -4.8469349 29.911138 -25.785914 -829.20848 0 1894800 -829.20848 -829.20848 -1.7995178 -0.017393778 -2.4089348 -2.9722247 -829.20848 0 1894900 -829.20848 -829.20848 -0.70176146 -1.3427076 0.147359 -0.90993575 -829.20848 0 1895000 -829.20848 -829.20848 -0.007617939 0.061157689 0.014219898 -0.098231404 -829.20848 0 1895100 -829.20848 -829.20848 -0.18498572 -0.37173622 -0.14700101 -0.036219944 -829.20848 0 1895200 -829.20848 -829.20848 -0.013509104 -0.022241791 -0.017114909 -0.0011706107 -829.20848 0 1895300 -829.20848 -829.20848 -0.010578604 -0.015400065 -0.010302719 -0.006033028 -829.20848 0 1895400 -829.20848 -829.20848 2.6599217e-05 0.00045913808 -0.00049448971 0.00011514928 -829.20848 0 1895500 -829.20848 -829.20848 -5.0236111e-07 -9.0352284e-07 -7.4638449e-08 -5.2892205e-07 -829.20848 0 1895600 -829.20848 -829.20848 8.3906212e-08 3.9008887e-08 1.2746857e-07 8.5241179e-08 -829.20848 0 1895665 -829.20848 -829.20848 1.0008542e-08 -1.1774236e-08 2.9739556e-08 1.2060305e-08 -829.20848 0 Loop time of 1.43781 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.207443889 -829.208479747 -829.208479747 Force two-norm initial, final = 3.0626 4.16283e-11 Force max component initial, final = 2.17054 3.48781e-11 Final line search alpha, max atom move = 1 3.48781e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1903 | 1.1903 | 1.1903 | 0.0 | 82.79 Neigh | 0.070787 | 0.070787 | 0.070787 | 0.0 | 4.92 Comm | 0.0496 | 0.0496 | 0.0496 | 0.0 | 3.45 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.07 Other | | 0.126 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 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 : 1895665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895665 -828.90931 -828.90931 1251.978 1843.8122 -1478.561 3390.6828 -828.90931 0 1895700 -828.92285 -828.92285 -212.37824 -0.49511634 -360.7207 -275.91892 -828.92285 0 1895800 -828.92392 -828.92392 -7.434148 -12.575836 7.0853181 -16.811927 -828.92392 0 1895900 -828.92394 -828.92394 -0.71071223 -0.54781288 2.230251 -3.8145748 -828.92394 0 1896000 -828.92394 -828.92394 0.34935369 0.49609133 0.51198206 0.039987681 -828.92394 0 1896100 -828.92394 -828.92394 0.070580922 0.02061678 0.10654979 0.084576196 -828.92394 0 1896200 -828.92394 -828.92394 0.00013956549 0.002513676 0.001608934 -0.0037039135 -828.92394 0 1896300 -828.92394 -828.92394 -0.00016747623 -9.4453243e-05 -0.0002936797 -0.00011429576 -828.92394 0 1896400 -828.92394 -828.92394 3.6588706e-07 5.3936126e-07 3.2588188e-07 2.3241805e-07 -828.92394 0 1896500 -828.92394 -828.92394 4.8753066e-08 1.0170621e-09 1.1555262e-07 2.9689513e-08 -828.92394 0 1896564 -828.92394 -828.92394 -8.697552e-09 -1.5984648e-08 -2.1011937e-08 1.0903929e-08 -828.92394 0 Loop time of 1.27652 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.909305835 -828.923939459 -828.923939459 Force two-norm initial, final = 4.99267 4.31539e-11 Force max component initial, final = 3.97558 2.4647e-11 Final line search alpha, max atom move = 1 2.4647e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 79.07 Neigh | 0.1108 | 0.1108 | 0.1108 | 0.0 | 8.68 Comm | 0.04647 | 0.04647 | 0.04647 | 0.0 | 3.64 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.06 Other | | 0.109 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896564 -828.39077 -828.39077 2255.687 1661.3797 -1116.6131 6222.2943 -828.39077 0 1896600 -828.43255 -828.43255 112.57405 658.6986 -605.91371 284.93725 -828.43255 0 1896700 -828.43547 -828.43547 13.629782 64.334286 -54.910367 31.465427 -828.43547 0 1896800 -828.43556 -828.43556 4.4243682 -4.9817811 15.640135 2.6147506 -828.43556 0 1896900 -828.43557 -828.43557 1.147848 1.1027844 0.79676908 1.5439905 -828.43557 0 1897000 -828.43557 -828.43557 1.5282214 2.398425 -0.0075041448 2.1937434 -828.43557 0 1897100 -828.43557 -828.43557 0.072224926 0.38900288 0.22908439 -0.4014125 -828.43557 0 1897200 -828.43557 -828.43557 -0.042907964 -0.030778767 -0.20894175 0.11099663 -828.43557 0 1897300 -828.43557 -828.43557 -0.095437031 -0.17640334 -0.12255203 0.012644275 -828.43557 0 1897400 -828.43557 -828.43557 -0.042232896 -0.02570903 0.038824151 -0.13981381 -828.43557 0 1897500 -828.43557 -828.43557 0.023489202 0.025805806 0.096866846 -0.052205047 -828.43557 0 1897600 -828.43557 -828.43557 0.050642476 0.050586607 0.13651123 -0.035170409 -828.43557 0 1897700 -828.43557 -828.43557 0.063354722 0.04028179 0.10759138 0.042190999 -828.43557 0 1897800 -828.43557 -828.43557 -0.0025708874 -0.0019505508 -0.0023810775 -0.0033810339 -828.43557 0 1897900 -828.43557 -828.43557 0.0034105938 0.0044831221 -0.00049431548 0.0062429748 -828.43557 0 1898000 -828.43557 -828.43557 -1.2477836e-07 -7.1686522e-06 8.1162681e-06 -1.321951e-06 -828.43557 0 1898100 -828.43557 -828.43557 -8.3638044e-09 1.4646362e-08 -1.494474e-08 -2.4793036e-08 -828.43557 0 1898113 -828.43557 -828.43557 6.1992472e-09 2.605606e-09 6.2037871e-09 9.7883485e-09 -828.43557 0 Loop time of 2.22615 on 1 procs for 1549 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 = -828.390768852 -828.435570037 -828.435570037 Force two-norm initial, final = 7.96703 6.10216e-11 Force max component initial, final = 7.29721 1.49063e-11 Final line search alpha, max atom move = 1 1.49063e-11 Iterations, force evaluations = 1549 3098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7372 | 1.7372 | 1.7372 | 0.0 | 78.03 Neigh | 0.21853 | 0.21853 | 0.21853 | 0.0 | 9.82 Comm | 0.081227 | 0.081227 | 0.081227 | 0.0 | 3.65 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.01 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.06 Other | | 0.1876 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 241 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898113 -827.73623 -827.73623 2957.0088 1265.0993 -750.73677 8356.6639 -827.73623 0 1898200 -827.81192 -827.81192 -0.90891092 34.389385 47.056888 -84.173005 -827.81192 0 1898300 -827.81264 -827.81264 -2.5121594 -2.6240605 3.5817071 -8.4941247 -827.81264 0 1898400 -827.81265 -827.81265 2.1614245 8.6966353 23.594464 -25.806826 -827.81265 0 1898500 -827.81266 -827.81266 5.6187464 3.5688123 8.0493259 5.2381012 -827.81266 0 1898600 -827.81266 -827.81266 0.62446333 0.35190296 2.5607608 -1.0392738 -827.81266 0 1898700 -827.81266 -827.81266 0.93439899 -0.87482832 2.1269679 1.5510574 -827.81266 0 1898772 -827.81266 -827.81266 0.013251246 -0.051542677 -0.017785524 0.10908194 -827.81266 0 Loop time of 1.04196 on 1 procs for 659 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 = -827.736229526 -827.812658236 -827.812658236 Force two-norm initial, final = 10.3649 0.000180244 Force max component initial, final = 9.80408 0.000127961 Final line search alpha, max atom move = 1 0.000127961 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73799 | 0.73799 | 0.73799 | 0.0 | 70.83 Neigh | 0.18248 | 0.18248 | 0.18248 | 0.0 | 17.51 Comm | 0.040471 | 0.040471 | 0.040471 | 0.0 | 3.88 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.06 Other | | 0.08032 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 200 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898772 -827.03965 -827.03965 3288.6425 840.22085 -458.39188 9484.0986 -827.03965 0 1898800 -827.12663 -827.12663 -542.3921 -2171.8541 -829.04082 1373.7187 -827.12663 0 1898900 -827.13393 -827.13393 -11.613531 -18.719413 27.822154 -43.943336 -827.13393 0 1899000 -827.13403 -827.13403 3.3477068 1.8977602 5.0620245 3.0833358 -827.13403 0 1899100 -827.13404 -827.13404 1.8116745 1.5812874 7.6152432 -3.761507 -827.13404 0 1899200 -827.13404 -827.13404 0.39438427 0.19987697 1.0722949 -0.089019028 -827.13404 0 1899300 -827.13404 -827.13404 0.30931476 0.024169022 0.67228667 0.23148859 -827.13404 0 1899315 -827.13404 -827.13404 -0.06775998 -0.0012448102 -0.11672161 -0.085313517 -827.13404 0 Loop time of 0.897927 on 1 procs for 543 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 = -827.039649009 -827.134043122 -827.134043122 Force two-norm initial, final = 11.6484 0.000211845 Force max component initial, final = 11.1326 0.00013709 Final line search alpha, max atom move = 1 0.00013709 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61219 | 0.61219 | 0.61219 | 0.0 | 68.18 Neigh | 0.18328 | 0.18328 | 0.18328 | 0.0 | 20.41 Comm | 0.035553 | 0.035553 | 0.035553 | 0.0 | 3.96 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.05 Other | | 0.06634 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 202 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899315 -826.36493 -826.36493 3280.6497 373.07133 -247.41598 9716.2938 -826.36493 0 1899400 -826.45949 -826.45949 394.06627 -105.47779 1026.6648 261.01182 -826.45949 0 1899500 -826.46153 -826.46153 25.965587 16.662833 52.561615 8.6723122 -826.46153 0 1899600 -826.46163 -826.46163 -7.5891295 -18.895767 9.0148541 -12.886476 -826.46163 0 1899700 -826.46165 -826.46165 -1.3832497 -0.97919538 -0.48456187 -2.6859918 -826.46165 0 1899800 -826.46165 -826.46165 -0.39312841 -0.59279758 0.68506779 -1.2716554 -826.46165 0 1899900 -826.46165 -826.46165 -0.12978273 0.12824495 -0.069847727 -0.44774542 -826.46165 0 1900000 -826.46165 -826.46165 -0.065697141 0.11149441 -0.21061585 -0.097969981 -826.46165 0 1900100 -826.46165 -826.46165 0.0023536121 0.022276209 -0.011282485 -0.0039328875 -826.46165 0 1900200 -826.46165 -826.46165 0.00023171529 0.00021085386 0.00026017492 0.00022411708 -826.46165 0 1900274 -826.46165 -826.46165 1.2041465e-06 -7.1114204e-06 1.1525605e-05 -8.0174483e-07 -826.46165 0 Loop time of 1.43957 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.364933221 -826.461649519 -826.461649519 Force two-norm initial, final = 11.8832 3.27383e-08 Force max component initial, final = 11.4119 1.35448e-08 Final line search alpha, max atom move = 1 1.35448e-08 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0705 | 1.0705 | 1.0705 | 0.0 | 74.37 Neigh | 0.1978 | 0.1978 | 0.1978 | 0.0 | 13.74 Comm | 0.054268 | 0.054268 | 0.054268 | 0.0 | 3.77 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.06 Other | | 0.116 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 217 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900274 -825.74697 -825.74697 3082.821 45.404516 -109.51454 9312.5731 -825.74697 0 1900300 -825.82664 -825.82664 178.65689 771.03809 -529.17146 294.10403 -825.82664 0 1900400 -825.83422 -825.83422 2.6937145 -245.85238 78.716608 175.21692 -825.83422 0 1900500 -825.83443 -825.83443 1.9519146 -1.3134535 4.2044872 2.96471 -825.83443 0 1900600 -825.83444 -825.83444 1.041384 6.0659126 -3.2942582 0.35249746 -825.83444 0 1900700 -825.83444 -825.83444 -0.61084247 -0.48749559 -0.36956691 -0.97546492 -825.83444 0 1900800 -825.83444 -825.83444 -0.012543246 0.034130212 -0.11841593 0.046655981 -825.83444 0 1900900 -825.83444 -825.83444 -0.0011435806 -0.0038096678 -0.0013304888 0.0017094149 -825.83444 0 1901000 -825.83444 -825.83444 -3.3281456e-07 -3.904042e-07 -5.1183331e-06 4.5102937e-06 -825.83444 0 1901008 -825.83444 -825.83444 6.2942069e-07 7.16607e-07 2.7892593e-07 8.9272915e-07 -825.83444 0 Loop time of 1.13668 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.746973097 -825.834439391 -825.834439391 Force two-norm initial, final = 11.3728 1.39767e-08 Force max component initial, final = 10.9446 2.71223e-09 Final line search alpha, max atom move = 1 2.71223e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81984 | 0.81984 | 0.81984 | 0.0 | 72.13 Neigh | 0.18162 | 0.18162 | 0.18162 | 0.0 | 15.98 Comm | 0.044074 | 0.044074 | 0.044074 | 0.0 | 3.88 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.05 Other | | 0.09037 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 197 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901008 -825.19828 -825.19828 2797.0529 -144.32895 -36.501453 8571.9892 -825.19828 0 1901100 -825.27107 -825.27107 -42.901113 30.416738 -124.71746 -34.402618 -825.27107 0 1901200 -825.27162 -825.27162 -14.539286 -30.86446 6.7823884 -19.535787 -825.27162 0 1901300 -825.27165 -825.27165 -12.754883 -22.867743 6.8261255 -22.223033 -825.27165 0 1901400 -825.27165 -825.27165 -0.14634069 -0.42330454 -0.32761363 0.31189611 -825.27165 0 1901500 -825.27165 -825.27165 0.22499995 0.44026509 -0.47296921 0.70770395 -825.27165 0 1901600 -825.27165 -825.27165 0.55879568 1.3007727 0.15397692 0.22163747 -825.27165 0 1901700 -825.27165 -825.27165 0.050879046 0.58009146 0.066462477 -0.4939168 -825.27165 0 1901800 -825.27165 -825.27165 -0.20811578 -0.13889481 -0.17878445 -0.30666807 -825.27165 0 1901900 -825.27165 -825.27165 0.00016950104 0.00043647759 0.00061462778 -0.00054260226 -825.27165 0 1902000 -825.27165 -825.27165 -2.8179199e-07 4.9951084e-07 -2.2074062e-07 -1.1241462e-06 -825.27165 0 1902100 -825.27165 -825.27165 -3.8729189e-08 -1.05363e-08 -4.2142652e-08 -6.3508615e-08 -825.27165 0 1902137 -825.27165 -825.27165 -3.7289561e-08 -9.9111808e-09 -4.3757463e-08 -5.8200039e-08 -825.27165 0 Loop time of 1.65919 on 1 procs for 1129 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.198277944 -825.271650469 -825.271650469 Force two-norm initial, final = 10.4611 1.31647e-10 Force max component initial, final = 10.0803 6.8439e-11 Final line search alpha, max atom move = 1 6.8439e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2726 | 1.2726 | 1.2726 | 0.0 | 76.70 Neigh | 0.18551 | 0.18551 | 0.18551 | 0.0 | 11.18 Comm | 0.061477 | 0.061477 | 0.061477 | 0.0 | 3.71 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.01 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.06 Other | | 0.1384 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59486 ave 59486 max 59486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59486 Ave neighs/atom = 512.81 Neighbor list builds = 204 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902137 -824.72349 -824.72349 2489.3301 -224.36363 0.83840053 7691.5156 -824.72349 0 1902200 -824.78049 -824.78049 11.871251 0.55902956 -50.806037 85.86076 -824.78049 0 1902300 -824.78143 -824.78143 -44.833959 -59.936666 -63.653579 -10.911632 -824.78143 0 1902400 -824.78171 -824.78171 -1.8721134 1.8634619 -4.6656116 -2.8141905 -824.78171 0 1902500 -824.78171 -824.78171 -6.6523852 -7.6373999 -12.037357 -0.28239846 -824.78171 0 1902600 -824.78171 -824.78171 -5.2308039 -5.4586303 -10.908075 0.6742937 -824.78171 0 1902700 -824.78171 -824.78171 -0.22568719 -0.5385616 -0.012003789 -0.12649617 -824.78171 0 1902800 -824.78171 -824.78171 0.038328635 0.036191627 0.053495918 0.025298359 -824.78171 0 1902900 -824.78171 -824.78171 0.00057294225 0.0033001262 0.0041568683 -0.0057381677 -824.78171 0 1903000 -824.78171 -824.78171 2.4308893e-05 0.00098161617 -0.00087622593 -3.2463559e-05 -824.78171 0 1903100 -824.78171 -824.78171 1.4603628e-05 -0.00019232021 -0.00023190457 0.00046803566 -824.78171 0 1903200 -824.78171 -824.78171 -3.859455e-07 -2.681803e-06 -2.7196324e-06 4.243599e-06 -824.78171 0 1903300 -824.78171 -824.78171 -5.6071249e-07 -4.7884024e-07 -7.4961086e-07 -4.5368637e-07 -824.78171 0 1903336 -824.78171 -824.78171 1.9845241e-08 9.7177188e-09 -3.1258939e-08 8.1076941e-08 -824.78171 0 Loop time of 1.75526 on 1 procs for 1199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.723486803 -824.781710871 -824.781710871 Force two-norm initial, final = 9.37774 1.10308e-10 Force max component initial, final = 9.05013 9.53971e-11 Final line search alpha, max atom move = 1 9.53971e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 76.28 Neigh | 0.20463 | 0.20463 | 0.20463 | 0.0 | 11.66 Comm | 0.065326 | 0.065326 | 0.065326 | 0.0 | 3.72 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.06 Other | | 0.1451 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 226 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903336 -824.32205 -824.32205 2077.0016 -340.65312 27.226045 6544.4319 -824.32205 0 1903400 -824.36357 -824.36357 -383.14198 -508.51803 -511.92284 -128.98508 -824.36357 0 1903500 -824.36513 -824.36513 -24.561402 -38.678824 -69.584508 34.579126 -824.36513 0 1903600 -824.36516 -824.36516 -20.643808 -53.051905 1.1458028 -10.025323 -824.36516 0 1903700 -824.36518 -824.36518 0.61793235 -0.53174706 2.160845 0.22469905 -824.36518 0 1903800 -824.36518 -824.36518 1.264488 3.3083237 -3.327235 3.8123753 -824.36518 0 1903900 -824.36518 -824.36518 0.24950037 0.42333389 -0.38873388 0.71390111 -824.36518 0 1904000 -824.36518 -824.36518 0.082212041 0.10394103 -0.12205735 0.26475245 -824.36518 0 1904100 -824.36518 -824.36518 -0.0027841728 -0.0068272764 0.01622651 -0.017751752 -824.36518 0 1904200 -824.36518 -824.36518 -0.00026046614 -0.00011484911 -0.00085423474 0.00018768545 -824.36518 0 1904300 -824.36518 -824.36518 -7.177196e-05 -2.943545e-05 -0.0001052311 -8.0649324e-05 -824.36518 0 1904397 -824.36518 -824.36518 2.661409e-06 1.6702891e-06 1.1119318e-06 5.2020062e-06 -824.36518 0 Loop time of 1.57404 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.322051859 -824.365179208 -824.365179208 Force two-norm initial, final = 7.98897 6.58941e-09 Force max component initial, final = 7.70453 6.12412e-09 Final line search alpha, max atom move = 1 6.12412e-09 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1773 | 1.1773 | 1.1773 | 0.0 | 74.80 Neigh | 0.20772 | 0.20772 | 0.20772 | 0.0 | 13.20 Comm | 0.059354 | 0.059354 | 0.059354 | 0.0 | 3.77 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.06 Other | | 0.1285 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 230 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904397 -823.98886 -823.98886 1709.1621 -375.26924 32.830131 5469.9255 -823.98886 0 1904400 -823.99273 -823.99273 1854.8654 687.68133 369.56924 4507.3456 -823.99273 0 1904500 -824.01913 -824.01913 25.858167 74.460981 -19.221655 22.335173 -824.01913 0 1904600 -824.01932 -824.01932 -2.4091141 1.0495195 -4.5309429 -3.7459188 -824.01932 0 1904700 -824.01932 -824.01932 6.3881499 8.2718673 12.235654 -1.3430713 -824.01932 0 1904800 -824.01932 -824.01932 -0.43536696 -0.21158836 -0.48777255 -0.60673998 -824.01932 0 1904900 -824.01932 -824.01932 -0.00082333589 0.00087726741 -0.00058258795 -0.0027646871 -824.01932 0 1905000 -824.01932 -824.01932 -6.9740184e-05 -8.7008103e-05 -6.2410403e-05 -5.9802045e-05 -824.01932 0 1905100 -824.01932 -824.01932 -8.7910272e-07 -3.6526291e-06 1.5911613e-06 -5.7584035e-07 -824.01932 0 1905138 -824.01932 -824.01932 -2.7895938e-07 -3.0926931e-07 -1.8239844e-07 -3.4521038e-07 -824.01932 0 Loop time of 1.11206 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.98886257 -824.019321939 -824.019321939 Force two-norm initial, final = 6.68195 7.48133e-10 Force max component initial, final = 6.44254 4.06593e-10 Final line search alpha, max atom move = 1 4.06593e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82195 | 0.82195 | 0.82195 | 0.0 | 73.91 Neigh | 0.15737 | 0.15737 | 0.15737 | 0.0 | 14.15 Comm | 0.042205 | 0.042205 | 0.042205 | 0.0 | 3.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.06 Other | | 0.08974 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59420 ave 59420 max 59420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59420 Ave neighs/atom = 512.241 Neighbor list builds = 174 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905138 -823.72076 -823.72076 1385.3695 -317.89376 43.503573 4430.4986 -823.72076 0 1905200 -823.74036 -823.74036 18.720544 118.65793 -46.451126 -16.045174 -823.74036 0 1905300 -823.74095 -823.74095 2.6365804 -5.6113572 1.9888764 11.532222 -823.74095 0 1905400 -823.74095 -823.74095 -3.6425063 -3.332288 -4.8538071 -2.7414239 -823.74095 0 1905500 -823.74096 -823.74096 -0.18039474 0.22448013 0.042572534 -0.80823689 -823.74096 0 1905600 -823.74096 -823.74096 -0.006359899 -0.072287465 0.075449214 -0.022241446 -823.74096 0 1905700 -823.74096 -823.74096 -7.9125232e-05 -0.00037300769 0.00027511175 -0.00013947976 -823.74096 0 1905800 -823.74096 -823.74096 -2.0553607e-06 -4.2312644e-06 1.3236352e-06 -3.258453e-06 -823.74096 0 1905893 -823.74096 -823.74096 -2.5920956e-08 -6.7295942e-07 4.1242269e-07 1.8277386e-07 -823.74096 0 Loop time of 1.09798 on 1 procs for 755 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 = -823.720757112 -823.740955231 -823.740955231 Force two-norm initial, final = 5.41179 9.93351e-10 Force max component initial, final = 5.22036 7.93218e-10 Final line search alpha, max atom move = 1 7.93218e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84776 | 0.84776 | 0.84776 | 0.0 | 77.21 Neigh | 0.11785 | 0.11785 | 0.11785 | 0.0 | 10.73 Comm | 0.040132 | 0.040132 | 0.040132 | 0.0 | 3.66 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.09144 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905893 -823.51451 -823.51451 1033.5487 -302.37354 5.4899831 3397.5297 -823.51451 0 1905900 -823.52233 -823.52233 257.10558 219.83916 217.88768 333.5899 -823.52233 0 1906000 -823.52653 -823.52653 -25.366133 -103.45137 59.269421 -31.916448 -823.52653 0 1906100 -823.52661 -823.52661 -3.0176287 -12.348647 -1.1731135 4.4688745 -823.52661 0 1906200 -823.52661 -823.52661 0.82375227 1.6140896 0.36465247 0.4925147 -823.52661 0 1906300 -823.52661 -823.52661 0.093615113 0.52043864 0.24964981 -0.48924311 -823.52661 0 1906400 -823.52661 -823.52661 -0.0030814188 0.012851486 -0.002436749 -0.019658993 -823.52661 0 1906500 -823.52661 -823.52661 0.00032477803 0.0002462151 0.00035603085 0.00037208813 -823.52661 0 1906600 -823.52661 -823.52661 -8.6499554e-07 -9.3433116e-07 -3.0101757e-07 -1.3596379e-06 -823.52661 0 1906700 -823.52661 -823.52661 -2.3358969e-07 -3.3689514e-07 -1.3759189e-07 -2.2628203e-07 -823.52661 0 1906718 -823.52661 -823.52661 -1.4722073e-07 -1.1987707e-07 -1.5281819e-07 -1.6896695e-07 -823.52661 0 Loop time of 1.18852 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.514514549 -823.526608809 -823.526608809 Force two-norm initial, final = 4.15535 3.05337e-10 Force max component initial, final = 4.00455 1.99156e-10 Final line search alpha, max atom move = 1 1.99156e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91785 | 0.91785 | 0.91785 | 0.0 | 77.23 Neigh | 0.12631 | 0.12631 | 0.12631 | 0.0 | 10.63 Comm | 0.043826 | 0.043826 | 0.043826 | 0.0 | 3.69 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.06 Other | | 0.09966 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 140 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 : 1906718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906718 -823.3669 -823.3669 739.20083 -215.81042 21.692235 2411.7207 -823.3669 0 1906800 -823.37305 -823.37305 -7.6694517 -20.825129 34.502966 -36.686192 -823.37305 0 1906900 -823.37314 -823.37314 -5.7654653 -8.4407966 -12.562202 3.7066026 -823.37314 0 1907000 -823.37314 -823.37314 1.2094798 0.58520265 1.2417195 1.8015172 -823.37314 0 1907100 -823.37314 -823.37314 -0.1257932 0.22987104 -0.46564817 -0.14160248 -823.37314 0 1907200 -823.37314 -823.37314 0.0095266793 0.0015956884 0.041443266 -0.014458917 -823.37314 0 1907300 -823.37314 -823.37314 0.025717346 0.049047285 0.030740154 -0.0026354023 -823.37314 0 1907400 -823.37314 -823.37314 -0.0013111638 -0.0097022339 -0.008001165 0.013769908 -823.37314 0 1907500 -823.37314 -823.37314 0.00060532159 0.00030515101 0.00095472353 0.00055609024 -823.37314 0 1907514 -823.37314 -823.37314 0.0013274056 -0.00044075029 -0.0042090172 0.0086319841 -823.37314 0 Loop time of 1.18162 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.3668981 -823.373141103 -823.373141103 Force two-norm initial, final = 2.9506 1.14167e-05 Force max component initial, final = 2.84334 1.01769e-05 Final line search alpha, max atom move = 1 1.01769e-05 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88461 | 0.88461 | 0.88461 | 0.0 | 74.86 Neigh | 0.15503 | 0.15503 | 0.15503 | 0.0 | 13.12 Comm | 0.044632 | 0.044632 | 0.044632 | 0.0 | 3.78 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.06 Other | | 0.09648 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 172 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907514 -823.27592 -823.27592 431.1023 -166.34491 -2.4870815 1462.1389 -823.27592 0 1907600 -823.27826 -823.27826 7.5575288 3.5653245 13.672815 5.4344468 -823.27826 0 1907700 -823.27829 -823.27829 0.080729072 2.1835923 -1.2423459 -0.69905914 -823.27829 0 1907800 -823.27829 -823.27829 0.31832403 -0.17473595 0.30602672 0.82368133 -823.27829 0 1907900 -823.27829 -823.27829 -0.26091924 -0.1001393 -0.33857654 -0.34404187 -823.27829 0 1908000 -823.27829 -823.27829 -0.044565906 -0.046984956 0.09842462 -0.18513738 -823.27829 0 1908100 -823.27829 -823.27829 0.009441776 0.02631511 0.0076477536 -0.0056375357 -823.27829 0 1908183 -823.27829 -823.27829 -0.00053127821 -0.005393613 0.00027080504 0.0035289733 -823.27829 0 Loop time of 0.929229 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.275923465 -823.278288911 -823.278288911 Force two-norm initial, final = 1.79383 1.20441e-05 Force max component initial, final = 1.72413 6.36086e-06 Final line search alpha, max atom move = 1 6.36086e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74415 | 0.74415 | 0.74415 | 0.0 | 80.08 Neigh | 0.068939 | 0.068939 | 0.068939 | 0.0 | 7.42 Comm | 0.033644 | 0.033644 | 0.033644 | 0.0 | 3.62 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.06 Other | | 0.08176 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59358 ave 59358 max 59358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59358 Ave neighs/atom = 511.707 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 : 1908183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908183 -823.24059 -823.24059 191.27171 -24.508211 2.6972865 595.62606 -823.24059 0 1908200 -823.24092 -823.24092 -35.834756 -40.976425 -36.487361 -30.040482 -823.24092 0 1908300 -823.24098 -823.24098 8.8835132 10.869267 -3.6402136 19.421486 -823.24098 0 1908400 -823.24098 -823.24098 0.24304818 1.7963915 1.0943289 -2.1615759 -823.24098 0 1908500 -823.24098 -823.24098 -0.16280395 0.042135437 0.50801577 -1.0385631 -823.24098 0 1908600 -823.24098 -823.24098 0.60564758 0.48042784 0.43477412 0.90174078 -823.24098 0 1908700 -823.24098 -823.24098 0.0046046367 0.0053551036 0.0049756787 0.0034831278 -823.24098 0 1908800 -823.24098 -823.24098 4.2673244e-05 -2.2556974e-05 -6.4013609e-05 0.00021459032 -823.24098 0 1908900 -823.24098 -823.24098 -5.2310725e-07 -1.8839629e-05 2.6814556e-05 -9.5442492e-06 -823.24098 0 1908985 -823.24098 -823.24098 2.2112741e-08 2.4290591e-08 4.7264846e-08 -5.2172131e-09 -823.24098 0 Loop time of 1.1055 on 1 procs for 802 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 = -823.240592434 -823.240976371 -823.240976371 Force two-norm initial, final = 0.725599 1.2869e-10 Force max component initial, final = 0.702433 5.57429e-11 Final line search alpha, max atom move = 1 5.57429e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88551 | 0.88551 | 0.88551 | 0.0 | 80.10 Neigh | 0.08087 | 0.08087 | 0.08087 | 0.0 | 7.32 Comm | 0.040197 | 0.040197 | 0.040197 | 0.0 | 3.64 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.09809 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59379 ave 59379 max 59379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59379 Ave neighs/atom = 511.888 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 : 1908985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908985 -823.25996 -823.25996 -61.505327 50.674582 23.600181 -258.79074 -823.25996 0 1909000 -823.26003 -823.26003 -33.733064 -25.35377 -27.219903 -48.625517 -823.26003 0 1909100 -823.26005 -823.26005 4.9746211 5.1802753 9.7302566 0.013331471 -823.26005 0 1909200 -823.26005 -823.26005 -0.012700348 0.18401189 0.14464869 -0.36676163 -823.26005 0 1909300 -823.26005 -823.26005 -0.12462872 -0.16485581 -0.026463294 -0.18256706 -823.26005 0 1909400 -823.26005 -823.26005 -0.063985649 -0.098522057 -0.044928534 -0.048506356 -823.26005 0 1909461 -823.26005 -823.26005 -0.0033414526 0.0055177888 -0.0076167263 -0.0079254203 -823.26005 0 Loop time of 0.650146 on 1 procs for 476 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 = -823.259956934 -823.260046415 -823.260046415 Force two-norm initial, final = 0.32422 1.56408e-05 Force max component initial, final = 0.305212 9.34708e-06 Final line search alpha, max atom move = 1 9.34708e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52487 | 0.52487 | 0.52487 | 0.0 | 80.73 Neigh | 0.043125 | 0.043125 | 0.043125 | 0.0 | 6.63 Comm | 0.023672 | 0.023672 | 0.023672 | 0.0 | 3.64 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.06 Other | | 0.05801 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59395 ave 59395 max 59395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59395 Ave neighs/atom = 512.026 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 : 1909461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909461 -823.33435 -823.33435 -336.63229 97.108637 3.2295381 -1110.235 -823.33435 0 1909500 -823.33573 -823.33573 33.875649 -86.28914 -16.046971 203.96306 -823.33573 0 1909600 -823.33582 -823.33582 -8.4430274 -18.275378 -2.0157805 -5.0379233 -823.33582 0 1909700 -823.33582 -823.33582 0.21009598 0.24344794 0.030975779 0.35586422 -823.33582 0 1909800 -823.33582 -823.33582 0.26281799 0.63095587 0.25222615 -0.094728041 -823.33582 0 1909899 -823.33582 -823.33582 -0.007373131 0.0021459338 0.0031146448 -0.027379972 -823.33582 0 Loop time of 0.656535 on 1 procs for 438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.334354517 -823.335822756 -823.335822756 Force two-norm initial, final = 1.35982 4.82321e-05 Force max component initial, final = 1.30936 3.22906e-05 Final line search alpha, max atom move = 1 3.22906e-05 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.481 | 0.481 | 0.481 | 0.0 | 73.26 Neigh | 0.096708 | 0.096708 | 0.096708 | 0.0 | 14.73 Comm | 0.025269 | 0.025269 | 0.025269 | 0.0 | 3.85 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.06 Other | | 0.05309 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59315 ave 59315 max 59315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59315 Ave neighs/atom = 511.336 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 : 1909899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909899 -823.46486 -823.46486 -625.15605 159.86502 -36.703645 -1998.6295 -823.46486 0 1909900 -823.46509 -823.46509 292.97851 459.88389 386.10132 32.950321 -823.46509 0 1910000 -823.46943 -823.46943 -106.83063 11.486508 -220.48388 -111.49453 -823.46943 0 1910100 -823.46947 -823.46947 -3.3052714 -21.333424 -7.0446889 18.462299 -823.46947 0 1910200 -823.46947 -823.46947 0.61383483 0.98500086 -0.12439745 0.98090108 -823.46947 0 1910300 -823.46947 -823.46947 0.7023032 0.83730445 0.3951588 0.87444635 -823.46947 0 1910400 -823.46947 -823.46947 0.19109662 0.18970635 -0.13728372 0.52086723 -823.46947 0 1910500 -823.46947 -823.46947 0.039533571 0.18983701 -0.11057544 0.039339137 -823.46947 0 1910600 -823.46947 -823.46947 0.06295231 0.082947246 0.084047137 0.021862545 -823.46947 0 1910700 -823.46947 -823.46947 0.00062406195 0.00069785916 0.00076820015 0.00040612652 -823.46947 0 1910785 -823.46947 -823.46947 1.3309812e-07 8.368591e-08 1.1103537e-07 2.0457308e-07 -823.46947 0 Loop time of 1.25108 on 1 procs for 886 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 = -823.464856428 -823.469468733 -823.469468733 Force two-norm initial, final = 2.44154 3.64173e-10 Force max component initial, final = 2.35688 2.4124e-10 Final line search alpha, max atom move = 1 2.4124e-10 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97639 | 0.97639 | 0.97639 | 0.0 | 78.04 Neigh | 0.12013 | 0.12013 | 0.12013 | 0.0 | 9.60 Comm | 0.046235 | 0.046235 | 0.046235 | 0.0 | 3.70 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.07 Other | | 0.1073 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59335 ave 59335 max 59335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59335 Ave neighs/atom = 511.509 Neighbor list builds = 134 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 : 1910785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910785 -823.65371 -823.65371 -856.25753 241.90359 -17.778487 -2792.8977 -823.65371 0 1910800 -823.6614 -823.6614 762.22396 720.1661 860.85118 705.6546 -823.6614 0 1910900 -823.66303 -823.66303 -1.3907272 -30.092269 28.391799 -2.4717118 -823.66303 0 1911000 -823.66304 -823.66304 3.6452648 1.768056 4.7515574 4.4161812 -823.66304 0 1911100 -823.66304 -823.66304 -0.84699861 0.40841633 -3.6408612 0.69144909 -823.66304 0 1911200 -823.66304 -823.66304 -0.12849712 0.0052084662 0.16893895 -0.55963878 -823.66304 0 1911300 -823.66304 -823.66304 -0.093747097 -0.017082932 -0.22301874 -0.041139617 -823.66304 0 1911400 -823.66304 -823.66304 0.0024932797 -0.0034149423 0.043308623 -0.032413841 -823.66304 0 1911500 -823.66304 -823.66304 0.0058669731 0.051763719 -0.047400439 0.013237639 -823.66304 0 1911600 -823.66304 -823.66304 0.00027556031 -0.0018256961 -0.002169496 0.0048218731 -823.66304 0 1911700 -823.66304 -823.66304 0.0014085939 0.00094184965 0.0020260665 0.0012578657 -823.66304 0 1911800 -823.66304 -823.66304 5.5838411e-05 0.00072856996 -7.6615487e-05 -0.00048443924 -823.66304 0 1911900 -823.66304 -823.66304 -9.7043274e-06 -1.191137e-05 -8.9170985e-06 -8.2845137e-06 -823.66304 0 1912000 -823.66304 -823.66304 -4.609601e-09 -5.5667126e-09 -1.1715953e-08 3.4538629e-09 -823.66304 0 1912014 -823.66304 -823.66304 -1.5519457e-08 -1.3423512e-08 -1.3125918e-08 -2.0008943e-08 -823.66304 0 Loop time of 1.67936 on 1 procs for 1229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.653709583 -823.663041277 -823.663041277 Force two-norm initial, final = 3.41575 4.04897e-11 Force max component initial, final = 3.29296 2.35914e-11 Final line search alpha, max atom move = 1 2.35914e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3495 | 1.3495 | 1.3495 | 0.0 | 80.36 Neigh | 0.11989 | 0.11989 | 0.11989 | 0.0 | 7.14 Comm | 0.060728 | 0.060728 | 0.060728 | 0.0 | 3.62 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.01 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.06 Other | | 0.1479 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59351 ave 59351 max 59351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59351 Ave neighs/atom = 511.647 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 : 1912014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912014 -823.90363 -823.90363 -1127.9983 273.01784 -28.561674 -3628.4511 -823.90363 0 1912100 -823.91921 -823.91921 13.885556 290.79634 -87.666204 -161.47347 -823.91921 0 1912200 -823.91955 -823.91955 -1.6384085 -4.3658816 -2.9768253 2.4274813 -823.91955 0 1912300 -823.91956 -823.91956 -0.87612636 -4.840538 3.2140486 -1.0018897 -823.91956 0 1912400 -823.91956 -823.91956 -1.1579816 -0.70246642 -0.79307061 -1.9784077 -823.91956 0 1912500 -823.91956 -823.91956 0.097937462 0.043648834 0.3401238 -0.089960252 -823.91956 0 1912600 -823.91956 -823.91956 0.29644762 0.27577568 0.012013454 0.60155372 -823.91956 0 1912700 -823.91956 -823.91956 0.086639498 0.085843533 0.16989094 0.0041840217 -823.91956 0 1912800 -823.91956 -823.91956 0.007188125 0.010021217 0.0053560717 0.006187086 -823.91956 0 1912900 -823.91956 -823.91956 5.8729249e-05 -0.00068698624 0.00031278125 0.00055039274 -823.91956 0 1913000 -823.91956 -823.91956 1.9276351e-07 -7.7543188e-08 2.6734964e-07 3.8848408e-07 -823.91956 0 1913079 -823.91956 -823.91956 -1.3223959e-08 -2.4947532e-08 -7.3577339e-09 -7.3666105e-09 -823.91956 0 Loop time of 1.48493 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.903626962 -823.919560348 -823.919560348 Force two-norm initial, final = 4.43259 3.97713e-11 Force max component initial, final = 4.27713 2.93978e-11 Final line search alpha, max atom move = 1 2.93978e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1719 | 1.1719 | 1.1719 | 0.0 | 78.92 Neigh | 0.1288 | 0.1288 | 0.1288 | 0.0 | 8.67 Comm | 0.054459 | 0.054459 | 0.054459 | 0.0 | 3.67 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.06 Other | | 0.1286 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59351 ave 59351 max 59351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59351 Ave neighs/atom = 511.647 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913079 -824.21795 -824.21795 -1407.1126 283.32044 -57.10437 -4447.554 -824.21795 0 1913100 -824.23868 -824.23868 -721.27963 -71.563414 -510.16063 -1582.1148 -824.23868 0 1913200 -824.24218 -824.24218 -33.628792 -32.056107 -14.069514 -54.760756 -824.24218 0 1913300 -824.24232 -824.24232 -7.513069 -18.98495 8.0371644 -11.591421 -824.24232 0 1913400 -824.24233 -824.24233 -5.1372474 -1.3537711 -17.216461 3.1584897 -824.24233 0 1913500 -824.24233 -824.24233 2.0110001 -1.1188497 8.1541221 -1.0022721 -824.24233 0 1913600 -824.24233 -824.24233 0.25730315 0.24985805 -0.10158713 0.62363853 -824.24233 0 1913700 -824.24233 -824.24233 0.033180414 0.032220261 0.029250196 0.038070785 -824.24233 0 1913800 -824.24233 -824.24233 0.002333134 0.033266639 0.0066446699 -0.032911906 -824.24233 0 1913900 -824.24233 -824.24233 -0.0083052364 -0.0094540756 -0.024258048 0.0087964145 -824.24233 0 1914000 -824.24233 -824.24233 0.00063946808 0.0022405407 -0.0039083323 0.0035861959 -824.24233 0 1914100 -824.24233 -824.24233 0.0011068406 0.00035008555 0.0024039945 0.00056644175 -824.24233 0 1914188 -824.24233 -824.24233 -7.8117106e-06 -7.5618214e-06 -6.8018339e-06 -9.0714766e-06 -824.24233 0 Loop time of 1.62067 on 1 procs for 1109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.217946983 -824.242329432 -824.242329432 Force two-norm initial, final = 5.42935 6.2007e-08 Force max component initial, final = 5.24107 1.54021e-08 Final line search alpha, max atom move = 1 1.54021e-08 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 75.65 Neigh | 0.1982 | 0.1982 | 0.1982 | 0.0 | 12.23 Comm | 0.060979 | 0.060979 | 0.060979 | 0.0 | 3.76 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.06 Other | | 0.1342 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59383 ave 59383 max 59383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59383 Ave neighs/atom = 511.922 Neighbor list builds = 221 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914188 -824.60027 -824.60027 -1647.7878 279.82633 -13.099671 -5210.09 -824.60027 0 1914200 -824.62758 -824.62758 268.629 27.204132 392.71629 385.96658 -824.62758 0 1914300 -824.6345 -824.6345 -45.071641 44.986449 11.238125 -191.4395 -824.6345 0 1914400 -824.63471 -824.63471 -2.5270409 -2.5369546 -1.8324818 -3.2116862 -824.63471 0 1914500 -824.63471 -824.63471 -1.9952493 5.1961631 2.4849096 -13.666821 -824.63471 0 1914600 -824.63471 -824.63471 -5.040935 1.5106079 4.4100743 -21.043487 -824.63471 0 1914700 -824.63471 -824.63471 0.055046276 -0.41704697 0.14788069 0.43430511 -824.63471 0 1914800 -824.63471 -824.63471 0.086164453 0.10158282 -0.061358275 0.21826882 -824.63471 0 1914900 -824.63471 -824.63471 -0.0014941412 0.046560663 0.052182208 -0.10322529 -824.63471 0 1914950 -824.63471 -824.63471 -0.0018534685 -0.0021655807 -0.0024941387 -0.00090068604 -824.63471 0 Loop time of 1.17244 on 1 procs for 762 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 = -824.600265313 -824.634714925 -824.634714925 Force two-norm initial, final = 6.35932 5.94946e-06 Force max component initial, final = 6.13732 2.93686e-06 Final line search alpha, max atom move = 1 2.93686e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84164 | 0.84164 | 0.84164 | 0.0 | 71.79 Neigh | 0.18928 | 0.18928 | 0.18928 | 0.0 | 16.14 Comm | 0.046176 | 0.046176 | 0.046176 | 0.0 | 3.94 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.06 Other | | 0.09445 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59407 ave 59407 max 59407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59407 Ave neighs/atom = 512.129 Neighbor list builds = 210 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914950 -825.05345 -825.05345 -1885.6199 259.71422 27.814534 -5944.3886 -825.05345 0 1915000 -825.09636 -825.09636 -369.00572 -65.491147 -422.02173 -619.50429 -825.09636 0 1915100 -825.09944 -825.09944 11.18922 -14.699208 -4.3375389 52.604407 -825.09944 0 1915200 -825.09952 -825.09952 1.9756133 1.6642819 1.5723587 2.6901994 -825.09952 0 1915300 -825.09953 -825.09953 0.90137977 0.17945627 1.0087556 1.5159275 -825.09953 0 1915400 -825.09953 -825.09953 -0.050188787 0.0054066194 -0.018203635 -0.13776935 -825.09953 0 1915500 -825.09953 -825.09953 0.00017479798 0.00035851717 0.00016296061 2.9161462e-06 -825.09953 0 1915600 -825.09953 -825.09953 0.0012064647 0.0011915963 0.0015192174 0.00090858055 -825.09953 0 1915700 -825.09953 -825.09953 -2.1662644e-05 -1.072502e-05 -1.4349147e-05 -3.9913765e-05 -825.09953 0 1915744 -825.09953 -825.09953 -1.0850353e-08 -2.5969853e-08 8.82848e-09 -1.5409688e-08 -825.09953 0 Loop time of 1.19415 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 = -825.053452861 -825.099525805 -825.099525805 Force two-norm initial, final = 7.25546 5.53177e-11 Force max component initial, final = 6.9992 3.05607e-11 Final line search alpha, max atom move = 1 3.05607e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87424 | 0.87424 | 0.87424 | 0.0 | 73.21 Neigh | 0.17484 | 0.17484 | 0.17484 | 0.0 | 14.64 Comm | 0.046471 | 0.046471 | 0.046471 | 0.0 | 3.89 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.06 Other | | 0.09775 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 192 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915744 -825.57851 -825.57851 -2185.6343 122.1999 24.303352 -6703.4061 -825.57851 0 1915800 -825.63526 -825.63526 29.625192 -28.01467 -162.81133 279.70157 -825.63526 0 1915900 -825.63753 -825.63753 -43.433115 41.784454 -136.83731 -35.246492 -825.63753 0 1916000 -825.63764 -825.63764 -15.071219 -2.3811111 -9.4786776 -33.353868 -825.63764 0 1916100 -825.63765 -825.63765 0.83481559 -0.43167365 2.0211608 0.91495957 -825.63765 0 1916200 -825.63766 -825.63766 0.16206879 -1.10456 -0.4368955 2.0276619 -825.63766 0 1916300 -825.63766 -825.63766 1.3252025 0.51287722 1.4404965 2.0222338 -825.63766 0 1916400 -825.63766 -825.63766 -0.63696184 -1.3075797 -0.98876274 0.38545691 -825.63766 0 1916500 -825.63766 -825.63766 0.063777744 0.12135153 0.14035407 -0.070372369 -825.63766 0 1916600 -825.63766 -825.63766 0.0026019302 0.0034208993 0.0012606559 0.0031242353 -825.63766 0 1916700 -825.63766 -825.63766 0.00022264547 -0.00078109811 4.1411921e-05 0.0014076226 -825.63766 0 1916800 -825.63766 -825.63766 7.7930011e-09 -3.6397629e-07 -9.5861678e-08 4.8321697e-07 -825.63766 0 1916900 -825.63766 -825.63766 -5.0553193e-07 1.9969456e-06 -1.015209e-06 -2.4983324e-06 -825.63766 0 1917000 -825.63766 -825.63766 -7.9821383e-08 -7.3733622e-08 -7.2556609e-08 -9.3173918e-08 -825.63766 0 1917006 -825.63766 -825.63766 -4.4067778e-08 -2.335265e-08 -4.3808659e-08 -6.5042024e-08 -825.63766 0 Loop time of 1.86738 on 1 procs for 1262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.578510012 -825.63765761 -825.63765761 Force two-norm initial, final = 8.17308 1.0999e-10 Force max component initial, final = 7.88894 7.65467e-11 Final line search alpha, max atom move = 1 7.65467e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4046 | 1.4046 | 1.4046 | 0.0 | 75.22 Neigh | 0.23612 | 0.23612 | 0.23612 | 0.0 | 12.64 Comm | 0.070716 | 0.070716 | 0.070716 | 0.0 | 3.79 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.06 Other | | 0.1546 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59494 ave 59494 max 59494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59494 Ave neighs/atom = 512.879 Neighbor list builds = 264 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917006 -826.17272 -826.17272 -2389.7621 2.45441 59.161259 -7230.902 -826.17272 0 1917100 -826.2427 -826.2427 -405.5451 -511.02994 -585.40098 -120.20438 -826.2427 0 1917200 -826.24365 -826.24365 11.953098 62.580133 23.266409 -49.987247 -826.24365 0 1917300 -826.24367 -826.24367 5.7161181 6.3354156 -3.2092504 14.022189 -826.24367 0 1917400 -826.24367 -826.24367 0.47028855 0.30196993 1.1064526 0.0024431036 -826.24367 0 1917493 -826.24367 -826.24367 0.021871574 0.061591455 0.020661927 -0.01663866 -826.24367 0 Loop time of 0.817044 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.172724728 -826.243669189 -826.243669189 Force two-norm initial, final = 8.82241 0.000133346 Force max component initial, final = 8.50491 7.23922e-05 Final line search alpha, max atom move = 1 7.23922e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53346 | 0.53346 | 0.53346 | 0.0 | 65.29 Neigh | 0.18992 | 0.18992 | 0.18992 | 0.0 | 23.24 Comm | 0.033626 | 0.033626 | 0.033626 | 0.0 | 4.12 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.05 Other | | 0.05955 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 212 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917493 -826.82209 -826.82209 -2560.1393 -228.33635 136.48966 -7588.5712 -826.82209 0 1917500 -826.87592 -826.87592 327.55718 292.07407 313.75102 376.84645 -826.87592 0 1917600 -826.90204 -826.90204 -98.684259 -68.710572 -149.63983 -77.702378 -826.90204 0 1917700 -826.90237 -826.90237 3.5120666 4.2398091 0.81141641 5.4849744 -826.90237 0 1917800 -826.90239 -826.90239 3.5300633 0.40066039 6.0875746 4.1019548 -826.90239 0 1917900 -826.90239 -826.90239 -0.11757566 -0.029571532 -0.023991836 -0.29916362 -826.90239 0 1918000 -826.90239 -826.90239 -0.73234854 -0.42576255 -0.94032694 -0.83095612 -826.90239 0 1918100 -826.90239 -826.90239 -0.096637384 -0.35979586 -0.35931525 0.42919895 -826.90239 0 1918200 -826.90239 -826.90239 -0.11446106 -0.14211633 -0.19646675 -0.0048000835 -826.90239 0 1918275 -826.90239 -826.90239 0.18602543 0.31018989 0.034104484 0.21378192 -826.90239 0 Loop time of 1.20059 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.822085495 -826.902392473 -826.902392473 Force two-norm initial, final = 9.26853 0.00045123 Force max component initial, final = 8.92024 0.000364351 Final line search alpha, max atom move = 1 0.000364351 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85952 | 0.85952 | 0.85952 | 0.0 | 71.59 Neigh | 0.19811 | 0.19811 | 0.19811 | 0.0 | 16.50 Comm | 0.047021 | 0.047021 | 0.047021 | 0.0 | 3.92 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.06 Other | | 0.09511 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 220 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918275 -827.50071 -827.50071 -2600.0776 -502.86333 291.07167 -7588.441 -827.50071 0 1918300 -827.57402 -827.57402 -892.10882 -2501.9416 540.63141 -715.01627 -827.57402 0 1918400 -827.58228 -827.58228 25.30046 58.931953 15.414912 1.5545142 -827.58228 0 1918500 -827.58233 -827.58233 0.51483428 -3.081098 12.868502 -8.2429009 -827.58233 0 1918600 -827.58234 -827.58234 3.2866344 1.0291401 8.49494 0.33582298 -827.58234 0 1918700 -827.58234 -827.58234 -0.03142418 -0.27174271 -0.04007779 0.21754796 -827.58234 0 1918783 -827.58234 -827.58234 0.0061868033 -0.080194074 0.10156405 -0.0028095622 -827.58234 0 Loop time of 0.829612 on 1 procs for 508 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 = -827.50070863 -827.582344102 -827.582344102 Force two-norm initial, final = 9.29477 0.000196659 Force max component initial, final = 8.91448 0.000119243 Final line search alpha, max atom move = 1 0.000119243 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55747 | 0.55747 | 0.55747 | 0.0 | 67.20 Neigh | 0.17582 | 0.17582 | 0.17582 | 0.0 | 21.19 Comm | 0.033733 | 0.033733 | 0.033733 | 0.0 | 4.07 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.05 Other | | 0.06205 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 196 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918783 -828.15699 -828.15699 -2484.9104 -873.06179 499.70817 -7081.3777 -828.15699 0 1918800 -828.2173 -828.2173 -171.52251 -184.39431 -118.05166 -212.12157 -828.2173 0 1918900 -828.22835 -828.22835 -100.30302 -84.934239 22.707211 -238.68204 -828.22835 0 1919000 -828.2289 -828.2289 0.50561134 1.362453 3.36778 -3.213399 -828.2289 0 1919100 -828.22891 -828.22891 0.43221923 0.21216364 0.25078794 0.83370611 -828.22891 0 1919200 -828.22891 -828.22891 0.14563324 -0.74090545 0.56247536 0.61532982 -828.22891 0 1919300 -828.22891 -828.22891 0.14930177 0.11804858 0.30027521 0.02958152 -828.22891 0 1919400 -828.22891 -828.22891 0.67570646 0.80672549 1.0097011 0.21069275 -828.22891 0 1919500 -828.22891 -828.22891 1.4057972 0.8502494 1.3316948 2.0354473 -828.22891 0 1919600 -828.22891 -828.22891 0.039980923 0.0097273375 0.072028996 0.038186436 -828.22891 0 1919700 -828.22891 -828.22891 0.0019164044 -0.00099334034 0.0026973836 0.00404517 -828.22891 0 1919800 -828.22891 -828.22891 5.0139768e-05 -9.1842179e-05 0.00019862595 4.3635534e-05 -828.22891 0 1919900 -828.22891 -828.22891 6.0697279e-07 6.8721109e-07 6.9121003e-07 4.4249726e-07 -828.22891 0 1919973 -828.22891 -828.22891 -3.6471353e-08 -1.8005881e-07 6.9844075e-08 8.0067249e-10 -828.22891 0 Loop time of 1.71291 on 1 procs for 1190 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 = -828.156987967 -828.228905876 -828.228905876 Force two-norm initial, final = 8.73507 2.2886e-10 Force max component initial, final = 8.31379 2.11262e-10 Final line search alpha, max atom move = 1 2.11262e-10 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3101 | 1.3101 | 1.3101 | 0.0 | 76.49 Neigh | 0.19371 | 0.19371 | 0.19371 | 0.0 | 11.31 Comm | 0.064138 | 0.064138 | 0.064138 | 0.0 | 3.74 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.06 Other | | 0.1437 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59698 ave 59698 max 59698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59698 Ave neighs/atom = 514.638 Neighbor list builds = 216 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919973 -828.71846 -828.71846 -2087.2722 -1255.2064 822.67413 -5829.2843 -828.71846 0 1920000 -828.76352 -828.76352 -392.43149 -580.33946 -197.23442 -399.72058 -828.76352 0 1920100 -828.76745 -828.76745 -0.23899021 -11.041091 91.874474 -81.550354 -828.76745 0 1920200 -828.76758 -828.76758 -25.712096 -24.664452 -9.629613 -42.842222 -828.76758 0 1920300 -828.76758 -828.76758 -0.052716565 -1.2187112 1.3787126 -0.3181511 -828.76758 0 1920400 -828.76758 -828.76758 -0.46397659 -0.62664205 -0.7283879 -0.036899805 -828.76758 0 1920500 -828.76758 -828.76758 -0.0026213535 -0.055107572 0.067031537 -0.019788026 -828.76758 0 1920600 -828.76758 -828.76758 0.00058003314 0.00092629675 0.00043097416 0.00038282852 -828.76758 0 1920700 -828.76758 -828.76758 -2.5635573e-07 6.6712343e-05 -6.154367e-05 -5.93774e-06 -828.76758 0 1920800 -828.76758 -828.76758 -1.3292249e-08 -3.3711791e-08 5.0476705e-08 -5.6641662e-08 -828.76758 0 1920900 -828.76758 -828.76758 -9.5056809e-09 9.082956e-08 -3.3036615e-08 -8.6309988e-08 -828.76758 0 1920902 -828.76758 -828.76758 -2.184229e-09 -9.2253518e-09 -1.1360925e-08 1.403359e-08 -828.76758 0 Loop time of 1.33734 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.718463581 -828.767584714 -828.767584714 Force two-norm initial, final = 7.34592 3.03974e-11 Force max component initial, final = 6.84003 1.64687e-11 Final line search alpha, max atom move = 1 1.64687e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 76.55 Neigh | 0.15047 | 0.15047 | 0.15047 | 0.0 | 11.25 Comm | 0.050008 | 0.050008 | 0.050008 | 0.0 | 3.74 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.06 Other | | 0.1121 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920902 -829.10084 -829.10084 -1460.7924 -1641.1202 1203.9522 -3945.2091 -829.10084 0 1921000 -829.12216 -829.12216 14.513922 22.714582 20.187995 0.63918807 -829.12216 0 1921100 -829.12248 -829.12248 3.4645012 -9.2543253 4.6967559 14.951073 -829.12248 0 1921200 -829.12248 -829.12248 6.528157 15.904476 6.5945931 -2.9145975 -829.12248 0 1921300 -829.12248 -829.12248 -0.68334746 -0.65283598 -0.13841362 -1.2587928 -829.12248 0 1921400 -829.12248 -829.12248 0.0084970854 -0.074257814 0.016996169 0.082752902 -829.12248 0 1921483 -829.12248 -829.12248 -0.033712348 -0.063475562 -0.012366086 -0.025295394 -829.12248 0 Loop time of 0.904405 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.10083587 -829.122483023 -829.122483023 Force two-norm initial, final = 5.3809 9.18414e-05 Force max component initial, final = 4.62726 7.44368e-05 Final line search alpha, max atom move = 1 7.44368e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6433 | 0.6433 | 0.6433 | 0.0 | 71.13 Neigh | 0.15458 | 0.15458 | 0.15458 | 0.0 | 17.09 Comm | 0.035369 | 0.035369 | 0.035369 | 0.0 | 3.91 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.06 Other | | 0.07054 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 172 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921483 -829.24998 -829.24998 -592.69439 -1832.717 1539.3235 -1484.6897 -829.24998 0 1921500 -829.25284 -829.25284 -21.833884 435.4328 -441.11963 -59.814818 -829.25284 0 1921600 -829.25329 -829.25329 -21.923734 -19.637576 -20.04501 -26.088615 -829.25329 0 1921700 -829.25329 -829.25329 -0.11667608 -0.42196393 0.042780419 0.029155279 -829.25329 0 1921800 -829.25329 -829.25329 0.51579617 -0.029601442 0.68201018 0.89497976 -829.25329 0 1921900 -829.25329 -829.25329 -0.39563819 -0.31037287 -0.084049422 -0.79249227 -829.25329 0 1922000 -829.25329 -829.25329 -0.024410462 -0.065272797 0.015632084 -0.023590672 -829.25329 0 1922100 -829.25329 -829.25329 -0.060594721 0.032247225 -0.13019104 -0.083840347 -829.25329 0 1922200 -829.25329 -829.25329 -0.012830373 -0.020488227 -0.016737683 -0.001265208 -829.25329 0 1922300 -829.25329 -829.25329 -0.036097617 -0.028199012 -0.019754818 -0.06033902 -829.25329 0 1922400 -829.25329 -829.25329 -0.011872354 -0.030604642 -0.00079297849 -0.0042194424 -829.25329 0 1922500 -829.25329 -829.25329 2.0115985e-05 0.00017347113 0.00032158774 -0.00043471091 -829.25329 0 1922600 -829.25329 -829.25329 3.8118581e-06 5.9371855e-06 1.8896104e-06 3.6087783e-06 -829.25329 0 1922647 -829.25329 -829.25329 -1.3996777e-06 -1.4323622e-06 -5.6865445e-07 -2.1980164e-06 -829.25329 0 Loop time of 1.60689 on 1 procs for 1164 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 = -829.249980827 -829.253291193 -829.253291193 Force two-norm initial, final = 3.34151 3.16762e-09 Force max component initial, final = 2.14895 2.57734e-09 Final line search alpha, max atom move = 1 2.57734e-09 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2973 | 1.2973 | 1.2973 | 0.0 | 80.74 Neigh | 0.10855 | 0.10855 | 0.10855 | 0.0 | 6.76 Comm | 0.057728 | 0.057728 | 0.057728 | 0.0 | 3.59 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0009799 | 0.0009799 | 0.0009799 | 0.0 | 0.06 Other | | 0.142 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59754 ave 59754 max 59754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59754 Ave neighs/atom = 515.121 Neighbor list builds = 120 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922647 -829.17552 -829.17552 311.83804 -1796.357 1828.846 903.02515 -829.17552 0 1922700 -829.17708 -829.17708 5.4099244 110.56386 -14.001302 -80.332786 -829.17708 0 1922800 -829.17712 -829.17712 2.6978152 0.79987653 4.9944631 2.299106 -829.17712 0 1922900 -829.17712 -829.17712 -0.3375833 -1.0263501 0.54389012 -0.53028993 -829.17712 0 1923000 -829.17712 -829.17712 0.15422446 -0.1101508 2.3712107 -1.7983865 -829.17712 0 1923100 -829.17712 -829.17712 0.019695731 0.15599429 0.016646994 -0.11355409 -829.17712 0 1923200 -829.17712 -829.17712 0.00036521751 -0.0017153291 -0.011385509 0.01419649 -829.17712 0 1923300 -829.17712 -829.17712 -0.0026825025 -0.0063299131 0.0055981079 -0.0073157022 -829.17712 0 1923366 -829.17712 -829.17712 -0.00053088447 -0.00035712231 -0.00070476863 -0.00053076247 -829.17712 0 Loop time of 1.00569 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 = -829.175521751 -829.177121352 -829.177121352 Force two-norm initial, final = 3.20263 1.33724e-06 Force max component initial, final = 2.14418 8.26139e-07 Final line search alpha, max atom move = 1 8.26139e-07 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79927 | 0.79927 | 0.79927 | 0.0 | 79.47 Neigh | 0.081323 | 0.081323 | 0.081323 | 0.0 | 8.09 Comm | 0.036507 | 0.036507 | 0.036507 | 0.0 | 3.63 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.06 Other | | 0.0878 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 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 : 1923366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923366 -829.34833 -829.34833 -734.36759 -132.71896 -121.80989 -1948.5739 -829.34833 0 1923400 -829.35309 -829.35309 146.71604 399.14805 -36.874718 77.874786 -829.35309 0 1923500 -829.35356 -829.35356 -2.4538348 -0.92155915 -9.4894242 3.049479 -829.35356 0 1923600 -829.35356 -829.35356 -2.3378396 -1.7494893 -2.1053487 -3.1586807 -829.35356 0 1923700 -829.35356 -829.35356 -0.094007251 0.072781269 -0.34256976 -0.012233259 -829.35356 0 1923800 -829.35356 -829.35356 -0.46091455 -0.22809203 -0.49451757 -0.66013405 -829.35356 0 1923900 -829.35356 -829.35356 -0.021016057 -0.032528412 -0.028218361 -0.0023013971 -829.35356 0 1924000 -829.35356 -829.35356 2.8715179e-05 -0.0023655435 -0.001830409 0.004282098 -829.35356 0 1924100 -829.35356 -829.35356 8.9971822e-07 -3.9729037e-05 1.1336916e-05 3.1091276e-05 -829.35356 0 1924200 -829.35356 -829.35356 1.6808622e-08 -2.4959678e-08 1.0026662e-07 -2.4881075e-08 -829.35356 0 1924226 -829.35356 -829.35356 5.3262682e-08 -8.1537538e-08 5.9237945e-08 1.8208764e-07 -829.35356 0 Loop time of 1.28697 on 1 procs for 860 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 = -829.348325031 -829.353559129 -829.353559129 Force two-norm initial, final = 2.39554 2.4927e-10 Force max component initial, final = 2.28468 2.13505e-10 Final line search alpha, max atom move = 1 2.13505e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99083 | 0.99083 | 0.99083 | 0.0 | 76.99 Neigh | 0.14243 | 0.14243 | 0.14243 | 0.0 | 11.07 Comm | 0.047037 | 0.047037 | 0.047037 | 0.0 | 3.65 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.06 Other | | 0.1058 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 158 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 : 1924226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924226 -829.15566 -829.15566 844.61097 -1744.6201 2046.4425 2232.0105 -829.15566 0 1924300 -829.16242 -829.16242 28.538265 44.363162 12.418014 28.83362 -829.16242 0 1924400 -829.16252 -829.16252 -2.1898101 17.245963 -41.268454 17.453061 -829.16252 0 1924500 -829.16252 -829.16252 0.4234707 0.84707159 -0.91358231 1.3369228 -829.16252 0 1924600 -829.16252 -829.16252 -4.5531646 -11.147793 -0.75158117 -1.7601197 -829.16252 0 1924700 -829.16252 -829.16252 0.0031559784 0.065612321 0.14324513 -0.19938951 -829.16252 0 1924800 -829.16252 -829.16252 -0.053201243 0.019463229 -0.0035026659 -0.17556429 -829.16252 0 1924900 -829.16252 -829.16252 0.093421742 -0.00086696149 0.03723567 0.24389652 -829.16252 0 1925000 -829.16252 -829.16252 -0.046646476 -0.045680847 -0.030003796 -0.064254785 -829.16252 0 1925100 -829.16252 -829.16252 -0.036494991 -0.075566497 0.073092641 -0.10701112 -829.16252 0 1925200 -829.16252 -829.16252 -0.0092773496 -0.023325348 -0.0091820295 0.0046753285 -829.16252 0 1925300 -829.16252 -829.16252 0.00077968916 0.0021439815 -0.0017560055 0.0019510914 -829.16252 0 1925400 -829.16252 -829.16252 6.244602e-08 8.0689811e-07 -8.6447914e-07 2.4491909e-07 -829.16252 0 1925500 -829.16252 -829.16252 2.5230339e-08 3.3893274e-08 1.334251e-08 2.8455234e-08 -829.16252 0 1925558 -829.16252 -829.16252 1.9293007e-08 -6.6547872e-09 4.4420266e-08 2.0113542e-08 -829.16252 0 Loop time of 1.82753 on 1 procs for 1332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.155661485 -829.162524219 -829.162524219 Force two-norm initial, final = 4.17301 5.83718e-11 Force max component initial, final = 2.61666 5.20718e-11 Final line search alpha, max atom move = 1 5.20718e-11 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4815 | 1.4815 | 1.4815 | 0.0 | 81.06 Neigh | 0.11889 | 0.11889 | 0.11889 | 0.0 | 6.51 Comm | 0.065052 | 0.065052 | 0.065052 | 0.0 | 3.56 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.06 Other | | 0.1607 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59765 ave 59765 max 59765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59765 Ave neighs/atom = 515.216 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925558 -828.87679 -828.87679 1275.6351 -1447.0237 1970.008 3303.9211 -828.87679 0 1925600 -828.88954 -828.88954 -268.55411 -156.98217 -394.61231 -254.06783 -828.88954 0 1925700 -828.89032 -828.89032 25.600832 27.290116 15.625929 33.88645 -828.89032 0 1925800 -828.89035 -828.89035 -1.2647042 0.30083437 -0.30930731 -3.7856398 -828.89035 0 1925900 -828.89036 -828.89036 0.6774153 0.77421728 0.14143899 1.1165896 -828.89036 0 1926000 -828.89036 -828.89036 -0.50187975 -0.66706802 -0.81250895 -0.02606227 -828.89036 0 1926100 -828.89036 -828.89036 -0.22633677 -0.11854565 -0.39593999 -0.16452465 -828.89036 0 1926200 -828.89036 -828.89036 -0.029207816 -0.14460143 0.029994625 0.026983356 -828.89036 0 1926268 -828.89036 -828.89036 0.075128872 0.063822967 0.10693443 0.054629218 -828.89036 0 Loop time of 1.06461 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.876793312 -828.890355516 -828.890355516 Force two-norm initial, final = 4.95348 0.000166836 Force max component initial, final = 3.87386 0.000125389 Final line search alpha, max atom move = 1 0.000125389 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78803 | 0.78803 | 0.78803 | 0.0 | 74.02 Neigh | 0.14928 | 0.14928 | 0.14928 | 0.0 | 14.02 Comm | 0.040465 | 0.040465 | 0.040465 | 0.0 | 3.80 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.06 Other | | 0.08607 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59717 ave 59717 max 59717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59717 Ave neighs/atom = 514.802 Neighbor list builds = 166 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 : 1926268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926268 -828.58455 -828.58455 1328.4961 -1244.1003 1688.0928 3541.4959 -828.58455 0 1926300 -828.59873 -828.59873 -54.059438 -79.91313 -8.8055827 -73.459601 -828.59873 0 1926400 -828.59989 -828.59989 21.921551 -28.865508 40.02736 54.602801 -828.59989 0 1926500 -828.59991 -828.59991 -1.4806026 -5.1773959 0.48476658 0.25082143 -828.59991 0 1926600 -828.59991 -828.59991 0.84490331 1.0318975 0.33450433 1.1683081 -828.59991 0 1926700 -828.59991 -828.59991 -1.5731301 -1.3928811 -0.93135302 -2.3951563 -828.59991 0 1926800 -828.59991 -828.59991 -0.11760949 -0.042609476 -0.18167768 -0.12854131 -828.59991 0 1926900 -828.59991 -828.59991 -0.16508129 -0.036280929 0.034789678 -0.49375262 -828.59991 0 1927000 -828.59991 -828.59991 0.049794209 0.039798495 0.063855594 0.045728537 -828.59991 0 1927100 -828.59991 -828.59991 0.00042319399 0.00014150447 -0.00028880017 0.0014168777 -828.59991 0 1927200 -828.59991 -828.59991 1.0559265e-05 -0.00026729987 0.00029704131 1.9363574e-06 -828.59991 0 1927300 -828.59991 -828.59991 4.1444032e-06 9.0850352e-06 -9.8260082e-06 1.3174183e-05 -828.59991 0 1927400 -828.59991 -828.59991 -5.6524715e-08 -2.1301693e-07 -3.143925e-07 3.5783529e-07 -828.59991 0 1927452 -828.59991 -828.59991 -2.3122302e-08 -4.143263e-08 4.3474652e-08 -7.1408929e-08 -828.59991 0 Loop time of 1.67089 on 1 procs for 1184 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 = -828.584553431 -828.599908332 -828.599908332 Force two-norm initial, final = 4.98097 1.22172e-10 Force max component initial, final = 4.15334 8.37412e-11 Final line search alpha, max atom move = 1 8.37412e-11 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3121 | 1.3121 | 1.3121 | 0.0 | 78.52 Neigh | 0.15364 | 0.15364 | 0.15364 | 0.0 | 9.19 Comm | 0.060881 | 0.060881 | 0.060881 | 0.0 | 3.64 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.01 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.06 Other | | 0.143 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1927452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927452 -828.3205 -828.3205 1233.5295 -954.9844 1406.0417 3249.5311 -828.3205 0 1927500 -828.33271 -828.33271 -25.528054 33.440638 -75.432406 -34.592393 -828.33271 0 1927600 -828.33332 -828.33332 63.175296 34.5167 124.68004 30.329146 -828.33332 0 1927700 -828.33335 -828.33335 -1.0865292 -1.0583198 -1.2389142 -0.96235343 -828.33335 0 1927800 -828.33336 -828.33336 -3.7412896 -9.3094169 0.79051998 -2.704972 -828.33336 0 1927900 -828.33336 -828.33336 0.012988799 0.088594905 -0.066107783 0.016479274 -828.33336 0 1928000 -828.33336 -828.33336 0.08840073 -0.030824381 0.18948179 0.10654478 -828.33336 0 1928028 -828.33336 -828.33336 -0.025613536 0.018637041 -0.0037945892 -0.091683059 -828.33336 0 Loop time of 0.882877 on 1 procs for 576 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 = -828.320503551 -828.33335561 -828.33335561 Force two-norm initial, final = 4.44735 0.00012581 Force max component initial, final = 3.81184 0.000107544 Final line search alpha, max atom move = 1 0.000107544 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63905 | 0.63905 | 0.63905 | 0.0 | 72.38 Neigh | 0.13886 | 0.13886 | 0.13886 | 0.0 | 15.73 Comm | 0.034127 | 0.034127 | 0.034127 | 0.0 | 3.87 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.06 Other | | 0.0702 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 154 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928028 -828.10715 -828.10715 983.65352 -718.96943 1039.5559 2630.3741 -828.10715 0 1928100 -828.11553 -828.11553 -56.601409 -159.90136 5.8565372 -15.759404 -828.11553 0 1928200 -828.11565 -828.11565 -3.3712001 18.498088 -50.481633 21.869945 -828.11565 0 1928300 -828.11566 -828.11566 -1.8898566 -1.054393 -2.9701164 -1.6450604 -828.11566 0 1928400 -828.11566 -828.11566 -0.01451307 0.30000985 -0.22374006 -0.119809 -828.11566 0 1928500 -828.11566 -828.11566 0.028138991 0.24140577 0.15927424 -0.31626304 -828.11566 0 1928600 -828.11566 -828.11566 0.0012450874 0.01132994 -0.016564802 0.0089701243 -828.11566 0 1928700 -828.11566 -828.11566 1.4543533e-05 -7.3609155e-05 0.0001934077 -7.616795e-05 -828.11566 0 1928730 -828.11566 -828.11566 2.8569607e-05 3.38745e-05 2.5774919e-05 2.6059403e-05 -828.11566 0 Loop time of 1.08912 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 = -828.107148181 -828.115656468 -828.115656468 Force two-norm initial, final = 3.54424 7.88352e-08 Force max component initial, final = 3.08623 3.97551e-08 Final line search alpha, max atom move = 1 3.97551e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77682 | 0.77682 | 0.77682 | 0.0 | 71.33 Neigh | 0.18382 | 0.18382 | 0.18382 | 0.0 | 16.88 Comm | 0.042499 | 0.042499 | 0.042499 | 0.0 | 3.90 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.06 Other | | 0.08524 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 204 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1928730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928730 -827.9568 -827.9568 707.61976 -478.55892 725.72127 1875.6969 -827.9568 0 1928800 -827.96103 -827.96103 -38.007675 -4.1380656 -49.142035 -60.742925 -827.96103 0 1928900 -827.96112 -827.96112 -13.676146 -7.6016119 -20.507935 -12.91889 -827.96112 0 1929000 -827.96113 -827.96113 0.45614405 -1.2395267 1.6440512 0.96390771 -827.96113 0 1929100 -827.96113 -827.96113 0.072205832 0.065131085 0.074034048 0.077452363 -827.96113 0 1929200 -827.96113 -827.96113 -0.0024444488 0.02353575 -0.0092696894 -0.021599407 -827.96113 0 1929300 -827.96113 -827.96113 -0.00078273154 -0.0009937374 -0.0014199677 6.5510493e-05 -827.96113 0 1929400 -827.96113 -827.96113 0.0015148955 0.0024843315 0.00034230779 0.0017180474 -827.96113 0 1929500 -827.96113 -827.96113 -1.5616207e-08 -3.6394569e-07 -2.6824561e-07 5.8534267e-07 -827.96113 0 1929600 -827.96113 -827.96113 -3.3507842e-08 -3.1088449e-08 -7.9309161e-08 9.874085e-09 -827.96113 0 1929602 -827.96113 -827.96113 8.4220637e-08 9.2070608e-08 1.2548997e-07 3.510133e-08 -827.96113 0 Loop time of 1.23561 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.956804471 -827.961125809 -827.961125809 Force two-norm initial, final = 2.51058 1.88399e-10 Force max component initial, final = 2.20116 1.47281e-10 Final line search alpha, max atom move = 1 1.47281e-10 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96664 | 0.96664 | 0.96664 | 0.0 | 78.23 Neigh | 0.11727 | 0.11727 | 0.11727 | 0.0 | 9.49 Comm | 0.045289 | 0.045289 | 0.045289 | 0.0 | 3.67 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.06 Other | | 0.1055 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59685 ave 59685 max 59685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59685 Ave neighs/atom = 514.526 Neighbor list builds = 130 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 : 1929602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929602 -827.87634 -827.87634 387.99287 -243.33695 381.70196 1025.6136 -827.87634 0 1929700 -827.87762 -827.87762 9.4992115 31.900398 51.904863 -55.307627 -827.87762 0 1929800 -827.87763 -827.87763 0.56452179 3.0797801 0.59847668 -1.9846914 -827.87763 0 1929900 -827.87763 -827.87763 0.066002799 0.58755528 -0.42908814 0.03954126 -827.87763 0 1929996 -827.87763 -827.87763 -0.014557008 -0.033064713 -0.068176992 0.057570682 -827.87763 0 Loop time of 0.62016 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.876338394 -827.877631354 -827.877631354 Force two-norm initial, final = 1.36162 0.000139915 Force max component initial, final = 1.20374 8.00227e-05 Final line search alpha, max atom move = 1 8.00227e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.436 | 0.436 | 0.436 | 0.0 | 70.30 Neigh | 0.11059 | 0.11059 | 0.11059 | 0.0 | 17.83 Comm | 0.024519 | 0.024519 | 0.024519 | 0.0 | 3.95 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.05 Other | | 0.04867 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929996 -827.86739 -827.86739 38.020297 -53.577262 42.695207 124.94295 -827.86739 0 1930000 -827.8674 -827.8674 -161.88449 -229.43704 -201.02874 -55.187682 -827.8674 0 1930100 -827.86741 -827.86741 -0.083497423 -0.053153718 0.10352268 -0.30086123 -827.86741 0 1930200 -827.86741 -827.86741 -0.029847046 -0.096133486 -0.021372318 0.027964666 -827.86741 0 1930300 -827.86741 -827.86741 -0.00064696272 -0.00051929053 -0.00063960759 -0.00078199004 -827.86741 0 1930400 -827.86741 -827.86741 -6.1319212e-06 -0.00010432911 0.00019460805 -0.00010867471 -827.86741 0 1930421 -827.86741 -827.86741 2.5753447e-07 -9.3274142e-08 -5.34063e-07 1.3999405e-06 -827.86741 0 Loop time of 0.564358 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 = -827.867390852 -827.86741295 -827.86741295 Force two-norm initial, final = 0.173643 1.76801e-09 Force max component initial, final = 0.146653 1.64319e-09 Final line search alpha, max atom move = 1 1.64319e-09 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47258 | 0.47258 | 0.47258 | 0.0 | 83.74 Neigh | 0.019942 | 0.019942 | 0.019942 | 0.0 | 3.53 Comm | 0.019685 | 0.019685 | 0.019685 | 0.0 | 3.49 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.07 Other | | 0.05166 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59653 ave 59653 max 59653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59653 Ave neighs/atom = 514.25 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 : 1930421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930421 -827.9302 -827.9302 -289.17544 158.46867 -271.00059 -754.99441 -827.9302 0 1930500 -827.93087 -827.93087 1.6560657 -12.995983 18.933177 -0.96899618 -827.93087 0 1930600 -827.93089 -827.93089 -4.0225182 -5.4032569 -6.7008027 0.036505135 -827.93089 0 1930700 -827.93089 -827.93089 -1.3131661 -0.49739712 -1.4382271 -2.0038739 -827.93089 0 1930800 -827.93089 -827.93089 -0.26372808 -0.41687327 -0.025565669 -0.34874529 -827.93089 0 1930900 -827.93089 -827.93089 -0.10027852 -0.19789144 -0.021842234 -0.081101875 -827.93089 0 1931000 -827.93089 -827.93089 -0.042633848 -0.076201456 -0.0025447802 -0.049155306 -827.93089 0 1931100 -827.93089 -827.93089 -0.052154238 -0.019415747 -0.10261635 -0.034430612 -827.93089 0 1931200 -827.93089 -827.93089 -0.00026507105 0.0010230524 0.0010047078 -0.0028229734 -827.93089 0 1931300 -827.93089 -827.93089 -8.8809627e-05 -0.00033503254 3.5999294e-05 3.2604364e-05 -827.93089 0 1931400 -827.93089 -827.93089 1.3620987e-07 6.8780345e-08 -1.5881774e-07 4.98667e-07 -827.93089 0 1931500 -827.93089 -827.93089 -5.4106283e-09 4.1565658e-08 -3.5737766e-08 -2.2059777e-08 -827.93089 0 1931570 -827.93089 -827.93089 8.3049734e-09 -8.0981443e-09 -8.6224295e-10 3.3875307e-08 -827.93089 0 Loop time of 1.58375 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.930199526 -827.930893596 -827.930893596 Force two-norm initial, final = 0.991794 4.62558e-11 Force max component initial, final = 0.88619 3.97621e-11 Final line search alpha, max atom move = 1 3.97621e-11 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2773 | 1.2773 | 1.2773 | 0.0 | 80.65 Neigh | 0.11007 | 0.11007 | 0.11007 | 0.0 | 6.95 Comm | 0.056592 | 0.056592 | 0.056592 | 0.0 | 3.57 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.06 Other | | 0.1386 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59613 ave 59613 max 59613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59613 Ave neighs/atom = 513.905 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931570 -828.06309 -828.06309 -564.43547 418.50072 -567.49655 -1544.3106 -828.06309 0 1931600 -828.06589 -828.06589 -21.636471 -28.518828 -29.612719 -6.7778665 -828.06589 0 1931700 -828.06618 -828.06618 -62.625289 -62.222441 -63.655112 -61.998314 -828.06618 0 1931800 -828.06618 -828.06618 -2.1119692 -1.6360934 -1.5879689 -3.1118454 -828.06618 0 1931900 -828.06618 -828.06618 -0.11787814 -0.31643581 0.16369125 -0.20088985 -828.06618 0 1932000 -828.06618 -828.06618 0.15836535 0.35239887 0.047262224 0.075434962 -828.06618 0 1932100 -828.06618 -828.06618 9.2460645e-05 -0.0066316717 0.0057056582 0.0012033955 -828.06618 0 1932200 -828.06618 -828.06618 0.002140731 0.013677405 -0.0070225795 -0.00023263249 -828.06618 0 1932300 -828.06618 -828.06618 0.00028641025 0.00029533959 0.00028650223 0.00027738892 -828.06618 0 1932400 -828.06618 -828.06618 7.5087989e-08 6.9831704e-08 7.2724552e-08 8.2707709e-08 -828.06618 0 1932406 -828.06618 -828.06618 6.1673883e-08 8.1962079e-08 3.9100313e-08 6.3959255e-08 -828.06618 0 Loop time of 1.16234 on 1 procs for 836 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 = -828.063087679 -828.066184788 -828.066184788 Force two-norm initial, final = 2.06157 1.42258e-10 Force max component initial, final = 1.81256 9.61848e-11 Final line search alpha, max atom move = 1 9.61848e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92993 | 0.92993 | 0.92993 | 0.0 | 80.01 Neigh | 0.088579 | 0.088579 | 0.088579 | 0.0 | 7.62 Comm | 0.041888 | 0.041888 | 0.041888 | 0.0 | 3.60 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.06 Other | | 0.101 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 1932406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932406 -828.26106 -828.26106 -852.25833 606.40157 -877.12152 -2286.055 -828.26106 0 1932500 -828.26782 -828.26782 24.597566 71.826942 -17.955887 19.921644 -828.26782 0 1932600 -828.26792 -828.26792 2.8653814 -8.262466 12.569082 4.2895282 -828.26792 0 1932700 -828.26792 -828.26792 1.2468015 1.7933803 2.8560085 -0.90898425 -828.26792 0 1932800 -828.26792 -828.26792 -0.96708236 -0.94546477 -1.1888048 -0.76697756 -828.26792 0 1932900 -828.26792 -828.26792 -0.36005384 -0.40882302 -0.50514236 -0.16619616 -828.26792 0 1933000 -828.26792 -828.26792 -0.25750671 -0.31582161 -0.21555086 -0.24114766 -828.26792 0 1933100 -828.26792 -828.26792 -0.11957852 -0.0088052316 -0.060914038 -0.2890163 -828.26792 0 1933200 -828.26792 -828.26792 0.0085486175 -0.0064435487 0.079245802 -0.0471564 -828.26792 0 1933266 -828.26792 -828.26792 0.036274243 0.010450593 0.014383905 0.083988231 -828.26792 0 Loop time of 1.25585 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 = -828.261063438 -828.267921408 -828.267921408 Force two-norm initial, final = 3.06167 0.000111327 Force max component initial, final = 2.68285 9.85691e-05 Final line search alpha, max atom move = 1 9.85691e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95598 | 0.95598 | 0.95598 | 0.0 | 76.12 Neigh | 0.14824 | 0.14824 | 0.14824 | 0.0 | 11.80 Comm | 0.046712 | 0.046712 | 0.046712 | 0.0 | 3.72 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.06 Other | | 0.104 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59549 ave 59549 max 59549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59549 Ave neighs/atom = 513.353 Neighbor list builds = 164 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933266 -828.51316 -828.51316 -1060.2854 820.51845 -1160.9325 -2840.4423 -828.51316 0 1933300 -828.52342 -828.52342 -408.31427 -344.68382 -329.50433 -550.75466 -828.52342 0 1933400 -828.52407 -828.52407 5.9045427 25.496765 -2.3221225 -5.4610144 -828.52407 0 1933500 -828.52409 -828.52409 -0.84444658 -1.0291242 -1.0384682 -0.46574736 -828.52409 0 1933600 -828.52409 -828.52409 -0.16600018 0.72021271 0.31412625 -1.5323395 -828.52409 0 1933700 -828.52409 -828.52409 -0.29710405 -1.0427078 0.23747465 -0.086079051 -828.52409 0 1933800 -828.52409 -828.52409 0.58530582 0.70499351 0.24390752 0.80701644 -828.52409 0 1933900 -828.52409 -828.52409 -0.65226559 -0.26351816 -0.1986259 -1.4946527 -828.52409 0 1934000 -828.52409 -828.52409 0.10869573 -0.068241757 0.030017188 0.36431177 -828.52409 0 1934100 -828.52409 -828.52409 0.031206849 -0.24079225 0.15531099 0.17910181 -828.52409 0 1934200 -828.52409 -828.52409 -0.052139061 -0.019553583 -0.12653049 -0.010333108 -828.52409 0 1934300 -828.52409 -828.52409 -0.0087026765 -0.0089967199 0.0065168317 -0.023628141 -828.52409 0 1934400 -828.52409 -828.52409 2.4386266e-05 -0.00019553544 0.0011176038 -0.00084890953 -828.52409 0 1934500 -828.52409 -828.52409 -1.922625e-07 -8.9767966e-07 3.3046494e-07 -9.5727777e-09 -828.52409 0 1934594 -828.52409 -828.52409 -6.2687444e-08 -1.383511e-07 -1.2522143e-08 -3.7189092e-08 -828.52409 0 Loop time of 1.87479 on 1 procs for 1328 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 = -828.513159423 -828.52408985 -828.52408985 Force two-norm initial, final = 3.85441 1.86072e-10 Force max component initial, final = 3.3329 1.62288e-10 Final line search alpha, max atom move = 1 1.62288e-10 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 79.18 Neigh | 0.16084 | 0.16084 | 0.16084 | 0.0 | 8.58 Comm | 0.067688 | 0.067688 | 0.067688 | 0.0 | 3.61 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.06 Other | | 0.1604 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 Neighbor list builds = 178 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934594 -828.79924 -828.79924 -1204.301 1045.8489 -1439.587 -3219.1649 -828.79924 0 1934600 -828.80862 -828.80862 -625.68117 -392.16908 -1011.9684 -472.90601 -828.80862 0 1934700 -828.81308 -828.81308 -35.217958 -129.16282 -12.318571 35.827518 -828.81308 0 1934800 -828.81321 -828.81321 1.6757426 16.453942 -6.0158973 -5.4108165 -828.81321 0 1934900 -828.81322 -828.81322 0.62149892 1.8135419 -2.1942853 2.2452401 -828.81322 0 1935000 -828.81322 -828.81322 -0.50669788 -0.69681844 -0.14941802 -0.6738572 -828.81322 0 1935100 -828.81322 -828.81322 0.092985418 -0.051229599 0.19154625 0.1386396 -828.81322 0 1935200 -828.81322 -828.81322 -0.0016286277 0.0011318149 -0.015776526 0.0097588283 -828.81322 0 1935300 -828.81322 -828.81322 0.0027965312 0.0028576215 0.0027972505 0.0027347215 -828.81322 0 1935400 -828.81322 -828.81322 2.9041717e-07 -6.5393366e-07 1.2135458e-06 3.1163934e-07 -828.81322 0 1935500 -828.81322 -828.81322 4.0712853e-08 -4.1258624e-08 3.3529891e-07 -1.7190172e-07 -828.81322 0 1935552 -828.81322 -828.81322 3.1714602e-08 7.7946071e-08 -1.8233076e-08 3.5430811e-08 -828.81322 0 Loop time of 1.38596 on 1 procs for 958 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 = -828.799238971 -828.813218111 -828.813218111 Force two-norm initial, final = 4.45381 1.04196e-10 Force max component initial, final = 3.7765 9.14068e-11 Final line search alpha, max atom move = 1 9.14068e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.064 | 1.064 | 1.064 | 0.0 | 76.77 Neigh | 0.1538 | 0.1538 | 0.1538 | 0.0 | 11.10 Comm | 0.051336 | 0.051336 | 0.051336 | 0.0 | 3.70 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.06 Other | | 0.1158 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59605 ave 59605 max 59605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59605 Ave neighs/atom = 513.836 Neighbor list builds = 170 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 : 1935552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935552 -829.08532 -829.08532 -1185.4806 1287.4364 -1687.3546 -3156.5234 -829.08532 0 1935600 -829.09837 -829.09837 22.792434 -37.306154 -6.7906065 112.47406 -829.09837 0 1935700 -829.09901 -829.09901 -3.9083411 2.0930944 -21.450117 7.6319994 -829.09901 0 1935800 -829.09902 -829.09902 -0.9365702 -0.21164977 -0.31374673 -2.2843141 -829.09902 0 1935900 -829.09902 -829.09902 0.26961187 -1.1270478 -0.90696479 2.8428482 -829.09902 0 1936000 -829.09902 -829.09902 0.03717862 0.055402292 0.18565631 -0.12952275 -829.09902 0 1936100 -829.09902 -829.09902 -0.0025862988 -0.0035940038 -0.0030385252 -0.0011263675 -829.09902 0 1936125 -829.09902 -829.09902 -0.001189535 -0.0033187044 -0.002372475 0.0021225745 -829.09902 0 Loop time of 0.866796 on 1 procs for 573 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 = -829.085321422 -829.099024852 -829.099024852 Force two-norm initial, final = 4.59214 5.4133e-06 Force max component initial, final = 3.70215 3.89074e-06 Final line search alpha, max atom move = 1 3.89074e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63833 | 0.63833 | 0.63833 | 0.0 | 73.64 Neigh | 0.1251 | 0.1251 | 0.1251 | 0.0 | 14.43 Comm | 0.033126 | 0.033126 | 0.033126 | 0.0 | 3.82 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.06 Other | | 0.06959 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59677 ave 59677 max 59677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59677 Ave neighs/atom = 514.457 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 : 1936125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936125 -829.31561 -829.31561 -917.19545 1563.8487 -1863.0901 -2452.3449 -829.31561 0 1936200 -829.32414 -829.32414 15.078791 31.504985 10.469956 3.26143 -829.32414 0 1936300 -829.32438 -829.32438 7.0676939 -13.716726 18.287073 16.632734 -829.32438 0 1936400 -829.32438 -829.32438 1.1730933 2.4388245 5.0892423 -4.0087871 -829.32438 0 1936500 -829.32438 -829.32438 -0.29450355 0.011104539 -0.82832973 -0.066285462 -829.32438 0 1936600 -829.32438 -829.32438 -0.035148987 -0.024091364 -0.033346611 -0.048008987 -829.32438 0 1936700 -829.32438 -829.32438 0.001659812 0.0086103797 0.0010493672 -0.004680311 -829.32438 0 1936800 -829.32438 -829.32438 4.3208721e-05 -3.8647722e-05 -4.0342989e-05 0.00020861687 -829.32438 0 1936900 -829.32438 -829.32438 -2.2163302e-07 -7.054388e-07 1.5230217e-07 -1.1176242e-07 -829.32438 0 1936911 -829.32438 -829.32438 -2.0902389e-08 1.0050682e-07 -7.1237944e-08 -9.1976047e-08 -829.32438 0 Loop time of 1.13437 on 1 procs for 786 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 = -829.315612596 -829.324382438 -829.324382438 Force two-norm initial, final = 4.14182 1.99665e-10 Force max component initial, final = 2.8756 1.17805e-10 Final line search alpha, max atom move = 1 1.17805e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87442 | 0.87442 | 0.87442 | 0.0 | 77.08 Neigh | 0.12068 | 0.12068 | 0.12068 | 0.0 | 10.64 Comm | 0.042189 | 0.042189 | 0.042189 | 0.0 | 3.72 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.09619 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 132 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936911 -829.41457 -829.41457 -374.09704 1820.4193 -1919.055 -1023.6555 -829.41457 0 1937000 -829.41657 -829.41657 -34.819049 -16.661554 -81.141589 -6.6540035 -829.41657 0 1937100 -829.41658 -829.41658 -2.5726032 0.23262883 5.0536883 -13.004127 -829.41658 0 1937200 -829.41658 -829.41658 -0.02712748 -0.062223756 -1.5396679 1.5205092 -829.41658 0 1937300 -829.41658 -829.41658 0.070431119 0.10074569 0.017798382 0.092749284 -829.41658 0 1937400 -829.41658 -829.41658 -0.022044471 -0.020545814 -0.0037075908 -0.04188001 -829.41658 0 1937500 -829.41658 -829.41658 -9.2238328e-05 -6.2090293e-05 -0.00010737341 -0.00010725128 -829.41658 0 1937600 -829.41658 -829.41658 -6.5855624e-06 -9.8119115e-06 -8.4651562e-06 -1.4796195e-06 -829.41658 0 1937625 -829.41658 -829.41658 -2.135095e-07 -3.6269194e-07 -4.6761118e-07 1.8977463e-07 -829.41658 0 Loop time of 1.01647 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.414574258 -829.416576683 -829.416576683 Force two-norm initial, final = 3.34509 8.79118e-10 Force max component initial, final = 2.24989 5.48322e-10 Final line search alpha, max atom move = 1 5.48322e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80188 | 0.80188 | 0.80188 | 0.0 | 78.89 Neigh | 0.089583 | 0.089583 | 0.089583 | 0.0 | 8.81 Comm | 0.036948 | 0.036948 | 0.036948 | 0.0 | 3.63 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.0873 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 1937625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937625 -829.30549 -829.30549 466.72494 1978.8469 -1814.3222 1235.6501 -829.30549 0 1937700 -829.30798 -829.30798 1.2028255 -46.844718 50.640455 -0.18726077 -829.30798 0 1937800 -829.30802 -829.30802 -3.7821616 -0.451103 0.52793918 -11.423321 -829.30802 0 1937900 -829.30802 -829.30802 -0.11847965 2.2750702 -1.6659472 -0.96456201 -829.30802 0 1938000 -829.30802 -829.30802 0.73010006 0.74049626 0.86461774 0.58518617 -829.30802 0 1938100 -829.30802 -829.30802 -0.010877613 -0.012591614 -0.0055554051 -0.014485821 -829.30802 0 1938200 -829.30802 -829.30802 -0.00026521312 -0.00090111814 -0.00030190814 0.00040738694 -829.30802 0 1938300 -829.30802 -829.30802 -0.00016312885 -3.2780546e-05 0.00024093557 -0.00069754159 -829.30802 0 1938400 -829.30802 -829.30802 3.3876817e-06 -8.7687446e-06 -2.5410601e-06 2.147285e-05 -829.30802 0 1938485 -829.30802 -829.30802 -4.2425471e-09 -4.6935939e-09 -1.4620247e-08 6.5861993e-09 -829.30802 0 Loop time of 1.21161 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.305485108 -829.308019968 -829.308019968 Force two-norm initial, final = 3.49248 2.65026e-11 Force max component initial, final = 2.31983 1.71454e-11 Final line search alpha, max atom move = 1 1.71454e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96722 | 0.96722 | 0.96722 | 0.0 | 79.83 Neigh | 0.096345 | 0.096345 | 0.096345 | 0.0 | 7.95 Comm | 0.043339 | 0.043339 | 0.043339 | 0.0 | 3.58 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.06 Other | | 0.1038 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 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 : 1938485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938485 -828.95089 -828.95089 1494.1182 1975.0963 -1536.4059 4043.664 -828.95089 0 1938500 -828.96775 -828.96775 -433.31939 1132.9377 -1213.5355 -1219.3603 -828.96775 0 1938600 -828.97125 -828.97125 11.992242 3.9346605 15.269781 16.772285 -828.97125 0 1938700 -828.97143 -828.97143 -3.2062468 -18.766907 7.4785052 1.6696616 -828.97143 0 1938800 -828.97144 -828.97144 -0.41801632 -0.91516642 0.38679063 -0.72567317 -828.97144 0 1938900 -828.97144 -828.97144 -0.027477127 -0.00010707659 -0.048097405 -0.034226901 -828.97144 0 1939000 -828.97144 -828.97144 -0.0025190191 -0.0027098225 -0.0021320928 -0.0027151421 -828.97144 0 1939100 -828.97144 -828.97144 -3.1481785e-05 -5.5194308e-05 -0.00010656926 6.731821e-05 -828.97144 0 1939200 -828.97144 -828.97144 -5.881492e-07 -2.4737324e-06 8.2998517e-07 -1.2070036e-07 -828.97144 0 1939300 -828.97144 -828.97144 2.5849332e-08 5.2223963e-08 3.1911353e-08 -6.5873207e-09 -828.97144 0 1939371 -828.97144 -828.97144 3.4399519e-09 1.1149058e-09 6.5839965e-09 2.6209534e-09 -828.97144 0 Loop time of 1.26753 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.950887412 -828.971437919 -828.971437919 Force two-norm initial, final = 5.75712 1.45126e-11 Force max component initial, final = 4.74083 7.7228e-12 Final line search alpha, max atom move = 1 7.7228e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9938 | 0.9938 | 0.9938 | 0.0 | 78.40 Neigh | 0.11988 | 0.11988 | 0.11988 | 0.0 | 9.46 Comm | 0.045985 | 0.045985 | 0.045985 | 0.0 | 3.63 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.06 Other | | 0.1069 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 132 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 : 1939371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939371 -828.38611 -828.38611 2469.7853 1746.7138 -1155.8468 6818.4887 -828.38611 0 1939400 -828.43559 -828.43559 98.198786 -54.605087 103.5157 245.68575 -828.43559 0 1939500 -828.43938 -828.43938 -30.265861 8.1426972 -69.40723 -29.53305 -828.43938 0 1939600 -828.43945 -828.43945 -0.47231535 7.9806648 -15.801195 6.4035844 -828.43945 0 1939700 -828.43946 -828.43946 -1.5789622 2.0328692 -0.3296956 -6.4400602 -828.43946 0 1939800 -828.43946 -828.43946 -1.7811897 -1.5670767 -0.20961303 -3.5668794 -828.43946 0 1939900 -828.43946 -828.43946 0.075265393 0.076001426 1.1298555 -0.98006078 -828.43946 0 1939947 -828.43946 -828.43946 -0.0083415619 -0.0064185595 -0.05939161 0.040785484 -828.43946 0 Loop time of 0.899452 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 = -828.386109905 -828.439459527 -828.439459527 Force two-norm initial, final = 8.69774 0.000209336 Force max component initial, final = 7.99609 6.96878e-05 Final line search alpha, max atom move = 1 6.96878e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64549 | 0.64549 | 0.64549 | 0.0 | 71.77 Neigh | 0.14878 | 0.14878 | 0.14878 | 0.0 | 16.54 Comm | 0.034586 | 0.034586 | 0.034586 | 0.0 | 3.85 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.05 Other | | 0.07 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 Neighbor list builds = 164 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939947 -827.70203 -827.70203 3116.2542 1323.6781 -785.35817 8810.4426 -827.70203 0 1940000 -827.78243 -827.78243 -51.22483 -55.607024 -16.165058 -81.902409 -827.78243 0 1940100 -827.78623 -827.78623 0.35682296 -4.3301338 -1.8962527 7.2968554 -827.78623 0 1940200 -827.78627 -827.78627 -8.2363037 -14.069884 -8.8214586 -1.8175686 -827.78627 0 1940300 -827.78627 -827.78627 -6.5728697 -6.8720532 0.12650276 -12.973059 -827.78627 0 1940400 -827.78627 -827.78627 0.066703648 0.16554904 1.9453278 -1.9107659 -827.78627 0 1940500 -827.78627 -827.78627 0.010016994 0.018174764 -0.017157894 0.029034111 -827.78627 0 1940600 -827.78627 -827.78627 0.0021985328 0.0048142774 -0.00014296793 0.001924289 -827.78627 0 1940700 -827.78627 -827.78627 0.00012442218 5.2977966e-05 5.044792e-05 0.00026984066 -827.78627 0 1940732 -827.78627 -827.78627 -3.9264938e-07 -5.0258679e-07 -1.3062586e-07 -5.4473548e-07 -827.78627 0 Loop time of 1.21823 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 = -827.70202972 -827.786270671 -827.786270671 Force two-norm initial, final = 10.9257 8.86472e-10 Force max component initial, final = 10.3364 6.39006e-10 Final line search alpha, max atom move = 1 6.39006e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87921 | 0.87921 | 0.87921 | 0.0 | 72.17 Neigh | 0.19631 | 0.19631 | 0.19631 | 0.0 | 16.11 Comm | 0.046613 | 0.046613 | 0.046613 | 0.0 | 3.83 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.06 Other | | 0.09523 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 216 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940732 -826.98991 -826.98991 3389.3896 868.05467 -481.45822 9781.5724 -826.98991 0 1940800 -827.0873 -827.0873 10.523513 -108.30354 -48.405447 188.27953 -827.0873 0 1940900 -827.08962 -827.08962 1.4163156 -15.052649 10.99024 8.3113557 -827.08962 0 1941000 -827.08968 -827.08968 2.0337227 3.5734991 2.7335679 -0.20589881 -827.08968 0 1941100 -827.08968 -827.08968 0.2692088 0.43169549 0.20668253 0.16924838 -827.08968 0 1941200 -827.08968 -827.08968 0.33309819 0.45781393 0.012782345 0.5286983 -827.08968 0 1941300 -827.08968 -827.08968 0.15880477 0.11391279 0.50448501 -0.14198349 -827.08968 0 1941400 -827.08968 -827.08968 -0.029125324 -0.046281661 -0.034556913 -0.0065373966 -827.08968 0 1941412 -827.08968 -827.08968 -0.072231312 -0.076370457 -0.13953975 -0.00078372676 -827.08968 0 Loop time of 1.05406 on 1 procs for 680 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 = -826.989914298 -827.089678019 -827.089678019 Force two-norm initial, final = 12.0141 0.000207346 Force max component initial, final = 11.482 0.000163896 Final line search alpha, max atom move = 1 0.000163896 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76228 | 0.76228 | 0.76228 | 0.0 | 72.32 Neigh | 0.16783 | 0.16783 | 0.16783 | 0.0 | 15.92 Comm | 0.040521 | 0.040521 | 0.040521 | 0.0 | 3.84 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.05 Other | | 0.08272 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 185 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1941412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941412 -826.30858 -826.30858 3335.9976 388.01298 -269.03644 9889.0162 -826.30858 0 1941500 -826.40736 -826.40736 34.925429 124.7883 146.90053 -166.91255 -826.40736 0 1941600 -826.40845 -826.40845 7.7048369 -29.724231 32.005451 20.83329 -826.40845 0 1941700 -826.40848 -826.40848 3.1464737 6.2603487 13.849023 -10.66995 -826.40848 0 1941800 -826.40849 -826.40849 1.7376171 -5.0702586 5.3452512 4.9378589 -826.40849 0 1941900 -826.40849 -826.40849 -1.0196474 -3.4570511 2.5423792 -2.1442702 -826.40849 0 1942000 -826.40849 -826.40849 0.19541543 0.21977861 0.18556785 0.18089983 -826.40849 0 1942091 -826.40849 -826.40849 -0.060279775 -0.16455121 -0.02493614 0.008648021 -826.40849 0 Loop time of 1.15152 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.308584766 -826.408493581 -826.408493581 Force two-norm initial, final = 12.0947 0.000239074 Force max component initial, final = 11.6152 0.000193421 Final line search alpha, max atom move = 1 0.000193421 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75849 | 0.75849 | 0.75849 | 0.0 | 65.87 Neigh | 0.26264 | 0.26264 | 0.26264 | 0.0 | 22.81 Comm | 0.046646 | 0.046646 | 0.046646 | 0.0 | 4.05 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.05 Other | | 0.08301 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 289 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942091 -825.68871 -825.68871 3097.8043 34.669843 -136.14181 9394.8849 -825.68871 0 1942100 -825.75817 -825.75817 -2693.7118 -3976.2412 -5754.778 1649.8838 -825.75817 0 1942200 -825.77709 -825.77709 129.27204 132.44138 38.850251 216.52448 -825.77709 0 1942300 -825.77751 -825.77751 -0.25491 -35.65141 33.091365 1.7953152 -825.77751 0 1942400 -825.77754 -825.77754 -13.670854 -9.5236216 -11.655793 -19.833146 -825.77754 0 1942500 -825.77754 -825.77754 -1.8367449 -3.2532892 1.6165506 -3.8734961 -825.77754 0 1942600 -825.77754 -825.77754 0.21244152 0.19257054 -0.019833268 0.4645873 -825.77754 0 1942700 -825.77754 -825.77754 -0.036687979 -0.24167379 0.0013264283 0.13028342 -825.77754 0 1942800 -825.77754 -825.77754 0.016040501 -0.040727848 0.05479034 0.03405901 -825.77754 0 1942900 -825.77754 -825.77754 -0.055456589 -0.15853869 0.0083391778 -0.016170254 -825.77754 0 1943000 -825.77754 -825.77754 -0.01200328 -0.0051864204 0.1057854 -0.13660882 -825.77754 0 1943100 -825.77754 -825.77754 -0.010009712 0.011560517 -0.026078474 -0.01551118 -825.77754 0 1943200 -825.77754 -825.77754 -2.1831633e-05 0.00031335425 -0.0011446147 0.00076576554 -825.77754 0 1943300 -825.77754 -825.77754 6.0800166e-07 -5.9060114e-09 1.8649918e-06 -3.5080827e-08 -825.77754 0 1943358 -825.77754 -825.77754 -9.7278819e-08 -1.8752108e-07 4.5334351e-09 -1.0884881e-07 -825.77754 0 Loop time of 1.83495 on 1 procs for 1267 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 = -825.688713509 -825.777538542 -825.777538542 Force two-norm initial, final = 11.4735 2.66574e-10 Force max component initial, final = 11.0419 2.20554e-10 Final line search alpha, max atom move = 1 2.20554e-10 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 77.26 Neigh | 0.19303 | 0.19303 | 0.19303 | 0.0 | 10.52 Comm | 0.067955 | 0.067955 | 0.067955 | 0.0 | 3.70 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.06 Other | | 0.1549 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 211 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943358 -825.14028 -825.14028 2806.3999 -136.69234 -55.159928 8611.0519 -825.14028 0 1943400 -825.21036 -825.21036 239.95396 329.32156 -241.57895 632.11928 -825.21036 0 1943500 -825.21412 -825.21412 -7.7555158 11.082277 -11.290141 -23.058683 -825.21412 0 1943600 -825.21419 -825.21419 -7.1838998 -9.421159 -4.0976668 -8.0328737 -825.21419 0 1943700 -825.21421 -825.21421 -16.377392 -37.870197 -2.7856006 -8.4763774 -825.21421 0 1943800 -825.21421 -825.21421 -0.75452263 -0.43305974 -1.5906512 -0.23985693 -825.21421 0 1943900 -825.21421 -825.21421 0.15769701 0.24900714 -0.026816085 0.25089997 -825.21421 0 1944000 -825.21421 -825.21421 0.39695627 0.29362247 0.53517956 0.36206677 -825.21421 0 1944100 -825.21421 -825.21421 -0.10755764 0.059345253 -0.032279405 -0.34973878 -825.21421 0 1944200 -825.21421 -825.21421 0.0016759447 0.00010171439 0.0068444527 -0.0019183331 -825.21421 0 1944300 -825.21421 -825.21421 0.00030446794 -0.00016771841 0.00044751428 0.00063360797 -825.21421 0 1944400 -825.21421 -825.21421 6.9425481e-06 4.848356e-06 1.7949081e-06 1.418438e-05 -825.21421 0 1944500 -825.21421 -825.21421 8.194758e-08 -5.2581959e-08 6.1422846e-07 -3.1580376e-07 -825.21421 0 1944600 -825.21421 -825.21421 -1.2271738e-08 4.9019156e-08 -1.858476e-08 -6.7249612e-08 -825.21421 0 1944623 -825.21421 -825.21421 1.7431848e-08 2.4171496e-08 -5.147437e-09 3.3271486e-08 -825.21421 0 Loop time of 1.8064 on 1 procs for 1265 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 = -825.140283349 -825.21420902 -825.21420902 Force two-norm initial, final = 10.5082 5.27889e-11 Force max component initial, final = 10.1268 3.91272e-11 Final line search alpha, max atom move = 1 3.91272e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4055 | 1.4055 | 1.4055 | 0.0 | 77.81 Neigh | 0.17775 | 0.17775 | 0.17775 | 0.0 | 9.84 Comm | 0.067032 | 0.067032 | 0.067032 | 0.0 | 3.71 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.06 Other | | 0.1547 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59550 ave 59550 max 59550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59550 Ave neighs/atom = 513.362 Neighbor list builds = 196 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944623 -824.66721 -824.66721 2471.482 -239.40862 -9.8005318 7663.6553 -824.66721 0 1944700 -824.7246 -824.7246 -44.399951 46.635479 -145.9895 -33.845835 -824.7246 0 1944800 -824.72529 -824.72529 -9.107531 -5.4421188 -26.364771 4.484297 -824.72529 0 1944900 -824.7253 -824.7253 -7.3050383 -13.937044 -7.7392187 -0.23885215 -824.7253 0 1945000 -824.7253 -824.7253 -1.3781883 -2.4387345 -0.82299044 -0.87283984 -824.7253 0 1945100 -824.7253 -824.7253 0.0014274181 -0.0026560609 0.0025440207 0.0043942946 -824.7253 0 1945200 -824.7253 -824.7253 0.00070947169 0.0010177211 0.0004385426 0.00067215142 -824.7253 0 1945300 -824.7253 -824.7253 1.8510276e-06 1.9499121e-05 -9.9019991e-06 -4.0440387e-06 -824.7253 0 1945400 -824.7253 -824.7253 -3.1190319e-08 -7.5176649e-08 -6.8676567e-08 5.0282259e-08 -824.7253 0 1945402 -824.7253 -824.7253 -5.0874856e-09 -5.640951e-10 -1.7749406e-09 -1.2923421e-08 -824.7253 0 Loop time of 1.16438 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.667211642 -824.725299631 -824.725299631 Force two-norm initial, final = 9.34679 2.85497e-11 Force max component initial, final = 9.01793 1.5207e-11 Final line search alpha, max atom move = 1 1.5207e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86579 | 0.86579 | 0.86579 | 0.0 | 74.36 Neigh | 0.15889 | 0.15889 | 0.15889 | 0.0 | 13.65 Comm | 0.04408 | 0.04408 | 0.04408 | 0.0 | 3.79 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.06 Other | | 0.09476 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945402 -824.26732 -824.26732 2067.1428 -339.66396 2.5601537 6538.5322 -824.26732 0 1945500 -824.31006 -824.31006 -20.805722 -17.300523 -21.800529 -23.316114 -824.31006 0 1945600 -824.3103 -824.3103 9.8203061 14.386965 12.417422 2.6565319 -824.3103 0 1945700 -824.31031 -824.31031 -0.69403943 -0.88492206 -0.84181532 -0.3553809 -824.31031 0 1945800 -824.31031 -824.31031 -0.036107386 -0.10630543 -0.054659806 0.052643083 -824.31031 0 1945900 -824.31031 -824.31031 0.025337514 0.042993651 0.051908702 -0.01888981 -824.31031 0 1946000 -824.31031 -824.31031 -0.033289507 -0.029759043 -0.033755992 -0.036353488 -824.31031 0 1946100 -824.31031 -824.31031 0.00075714453 -0.0034447818 0.0022200635 0.0034961519 -824.31031 0 1946200 -824.31031 -824.31031 0.0019239728 0.0012465198 0.0033694307 0.001155968 -824.31031 0 1946300 -824.31031 -824.31031 -0.001345567 -0.0019198395 -0.0014407308 -0.00067613059 -824.31031 0 1946400 -824.31031 -824.31031 5.1553073e-05 4.9088103e-05 6.4323892e-05 4.1247226e-05 -824.31031 0 1946500 -824.31031 -824.31031 5.9516886e-07 -6.4185705e-07 -6.8969311e-07 3.1170567e-06 -824.31031 0 1946533 -824.31031 -824.31031 -3.1126394e-08 -5.2943781e-08 -1.4417226e-08 -2.6018174e-08 -824.31031 0 Loop time of 1.60771 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.267316439 -824.310312466 -824.310312466 Force two-norm initial, final = 7.98132 9.13175e-11 Force max component initial, final = 7.69807 6.23651e-11 Final line search alpha, max atom move = 1 6.23651e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.256 | 1.256 | 1.256 | 0.0 | 78.13 Neigh | 0.15521 | 0.15521 | 0.15521 | 0.0 | 9.65 Comm | 0.058836 | 0.058836 | 0.058836 | 0.0 | 3.66 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.06 Other | | 0.1364 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 172 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946533 -823.93595 -823.93595 1697.4155 -374.66319 10.146349 5456.7632 -823.93595 0 1946600 -823.96541 -823.96541 14.953718 21.336968 57.993155 -34.46897 -823.96541 0 1946700 -823.96624 -823.96624 -9.8943818 -9.0045966 -10.42963 -10.248919 -823.96624 0 1946800 -823.96626 -823.96626 -1.8757761 -2.7605563 -3.1503079 0.28353605 -823.96626 0 1946900 -823.96626 -823.96626 0.35105781 -0.76024612 1.4114473 0.40197224 -823.96626 0 1947000 -823.96627 -823.96627 -0.030970867 -0.32915835 0.32236551 -0.086119768 -823.96627 0 1947100 -823.96627 -823.96627 -0.020557756 -0.012634707 0.368052 -0.41709056 -823.96627 0 1947200 -823.96627 -823.96627 -0.01033654 -0.015072925 -0.0074669781 -0.0084697155 -823.96627 0 1947208 -823.96627 -823.96627 0.0063629671 0.0044644468 0.016414164 -0.0017897098 -823.96627 0 Loop time of 1.03627 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.935948251 -823.966265562 -823.966265562 Force two-norm initial, final = 6.66553 2.01899e-05 Force max component initial, final = 6.42744 1.93409e-05 Final line search alpha, max atom move = 1 1.93409e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75718 | 0.75718 | 0.75718 | 0.0 | 73.07 Neigh | 0.15641 | 0.15641 | 0.15641 | 0.0 | 15.09 Comm | 0.039489 | 0.039489 | 0.039489 | 0.0 | 3.81 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.06 Other | | 0.08246 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 172 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947208 -823.66968 -823.66968 1350.224 -368.39686 20.974583 4398.0942 -823.66968 0 1947300 -823.6893 -823.6893 69.878963 -166.75677 331.64551 44.748145 -823.6893 0 1947400 -823.68962 -823.68962 5.677455 3.1753806 32.454042 -18.597057 -823.68962 0 1947500 -823.68963 -823.68963 2.3959218 3.246191 1.5352677 2.4063068 -823.68963 0 1947600 -823.68963 -823.68963 -0.82481349 0.095979202 -3.0593989 0.48897921 -823.68963 0 1947700 -823.68963 -823.68963 -0.17200277 -0.081401621 -0.13827742 -0.29632928 -823.68963 0 1947800 -823.68963 -823.68963 -0.054958441 0.046777026 0.15007951 -0.36173186 -823.68963 0 1947900 -823.68963 -823.68963 -0.050209282 -0.073942212 -0.025832944 -0.050852689 -823.68963 0 1948000 -823.68963 -823.68963 -0.0022782266 -0.005992817 -0.00050619774 -0.000335665 -823.68963 0 1948100 -823.68963 -823.68963 -8.732703e-05 0.00065357307 -0.00076861157 -0.00014694259 -823.68963 0 1948200 -823.68963 -823.68963 -4.0162561e-05 -4.0159257e-05 -2.05369e-05 -5.9791524e-05 -823.68963 0 1948223 -823.68963 -823.68963 2.5342037e-06 -6.1182975e-06 1.0121035e-05 3.5998735e-06 -823.68963 0 Loop time of 1.43394 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.669675968 -823.689632052 -823.689632052 Force two-norm initial, final = 5.37742 1.50869e-08 Force max component initial, final = 5.18251 1.19296e-08 Final line search alpha, max atom move = 1 1.19296e-08 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1264 | 1.1264 | 1.1264 | 0.0 | 78.55 Neigh | 0.13155 | 0.13155 | 0.13155 | 0.0 | 9.17 Comm | 0.05245 | 0.05245 | 0.05245 | 0.0 | 3.66 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.06 Other | | 0.1224 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59372 ave 59372 max 59372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59372 Ave neighs/atom = 511.828 Neighbor list builds = 146 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948223 -823.46481 -823.46481 1061.7825 -262.98139 47.158401 3401.1704 -823.46481 0 1948300 -823.4767 -823.4767 -178.565 -368.33607 -82.117573 -85.241366 -823.4767 0 1948400 -823.47686 -823.47686 1.1319919 19.984415 -14.06079 -2.5276499 -823.47686 0 1948500 -823.47687 -823.47687 -0.5813573 -0.89878836 -0.56512796 -0.28015559 -823.47687 0 1948600 -823.47687 -823.47687 0.34703413 0.24605513 0.28690086 0.50814639 -823.47687 0 1948700 -823.47687 -823.47687 0.047952189 0.04688634 0.03490887 0.062061357 -823.47687 0 1948800 -823.47687 -823.47687 -0.00048615573 -0.00077315613 9.2824349e-05 -0.00077813541 -823.47687 0 1948900 -823.47687 -823.47687 2.0039767e-06 -1.1698496e-05 2.9967808e-06 1.4713645e-05 -823.47687 0 1949000 -823.47687 -823.47687 7.6823134e-09 1.2372405e-08 1.7974391e-08 -7.2998562e-09 -823.47687 0 1949100 -823.47687 -823.47687 1.0974902e-08 1.2835329e-08 6.1099375e-09 1.3979439e-08 -823.47687 0 1949200 -823.47687 -823.47687 -1.8967821e-08 -1.378576e-08 -9.479824e-09 -3.3637879e-08 -823.47687 0 1949300 -823.47687 -823.47687 -2.7189651e-09 -3.9583186e-08 1.5880461e-08 1.554583e-08 -823.47687 0 1949305 -823.47687 -823.47687 -9.8328224e-09 -6.3192903e-09 -2.3191518e-08 1.2341693e-11 -823.47687 0 Loop time of 1.56803 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.464806337 -823.476866882 -823.476866882 Force two-norm initial, final = 4.15536 2.96257e-11 Force max component initial, final = 4.00908 2.7343e-11 Final line search alpha, max atom move = 1 2.7343e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.226 | 1.226 | 1.226 | 0.0 | 78.19 Neigh | 0.15298 | 0.15298 | 0.15298 | 0.0 | 9.76 Comm | 0.056568 | 0.056568 | 0.056568 | 0.0 | 3.61 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.06 Other | | 0.1311 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 170 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 : 1949305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949305 -823.31841 -823.31841 728.26358 -216.60415 5.1963312 2396.1986 -823.31841 0 1949400 -823.32454 -823.32454 15.569596 32.326579 14.186377 0.19583022 -823.32454 0 1949500 -823.32457 -823.32457 0.76169556 1.1166567 0.47380275 0.69462721 -823.32457 0 1949600 -823.32457 -823.32457 1.1627924 0.034094113 -1.0925392 4.5468222 -823.32457 0 1949700 -823.32457 -823.32457 0.26396626 0.43678401 0.10926009 0.24585468 -823.32457 0 1949800 -823.32457 -823.32457 -0.0024786481 -0.059387045 0.036391435 0.015559665 -823.32457 0 1949900 -823.32457 -823.32457 -8.1725543e-05 -0.00013572102 -8.6766313e-05 -2.26893e-05 -823.32457 0 1949971 -823.32457 -823.32457 7.3524928e-07 8.8611357e-07 1.3008002e-06 1.8834072e-08 -823.32457 0 Loop time of 0.964039 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.318409532 -823.32457392 -823.32457392 Force two-norm initial, final = 2.93162 1.85888e-09 Force max component initial, final = 2.82522 1.53395e-09 Final line search alpha, max atom move = 1 1.53395e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73895 | 0.73895 | 0.73895 | 0.0 | 76.65 Neigh | 0.1082 | 0.1082 | 0.1082 | 0.0 | 11.22 Comm | 0.035835 | 0.035835 | 0.035835 | 0.0 | 3.72 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.06 Other | | 0.08038 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59334 ave 59334 max 59334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59334 Ave neighs/atom = 511.5 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949971 -823.22871 -823.22871 426.07552 -153.38383 -17.026353 1448.6367 -823.22871 0 1950000 -823.23085 -823.23085 36.032601 -118.41348 283.19199 -56.680703 -823.23085 0 1950100 -823.23102 -823.23102 3.6050925 27.495355 -15.19117 -1.4889082 -823.23102 0 1950200 -823.23103 -823.23103 1.1381452 0.14721633 2.4581237 0.80909545 -823.23103 0 1950300 -823.23103 -823.23103 0.46050937 1.7697469 -0.75602136 0.36780256 -823.23103 0 1950400 -823.23103 -823.23103 -0.15324063 -0.15286706 -0.16495276 -0.14190208 -823.23103 0 1950500 -823.23103 -823.23103 0.011750244 0.034931254 0.014786316 -0.014466839 -823.23103 0 1950600 -823.23103 -823.23103 -0.00037390474 -0.00062325672 -0.00074759529 0.0002491378 -823.23103 0 1950700 -823.23103 -823.23103 1.8185092e-06 0.00024422408 -0.00029111614 5.234759e-05 -823.23103 0 1950779 -823.23103 -823.23103 2.0798348e-07 3.7179979e-07 1.0283366e-07 1.4931698e-07 -823.23103 0 Loop time of 1.15145 on 1 procs for 808 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 = -823.228705951 -823.231025684 -823.231025684 Force two-norm initial, final = 1.77593 6.86958e-10 Force max component initial, final = 1.70832 4.38502e-10 Final line search alpha, max atom move = 1 4.38502e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89817 | 0.89817 | 0.89817 | 0.0 | 78.00 Neigh | 0.11077 | 0.11077 | 0.11077 | 0.0 | 9.62 Comm | 0.042833 | 0.042833 | 0.042833 | 0.0 | 3.72 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.06 Other | | 0.09879 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59382 ave 59382 max 59382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59382 Ave neighs/atom = 511.914 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1950779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950779 -823.1941 -823.1941 187.66277 -12.535043 -8.8860789 584.40944 -823.1941 0 1950800 -823.19443 -823.19443 -88.209612 -95.483138 -84.681438 -84.46426 -823.19443 0 1950900 -823.19447 -823.19447 -0.32968028 2.1035684 -4.9704301 1.8778208 -823.19447 0 1951000 -823.19447 -823.19447 -0.70734542 0.22875514 -0.84159887 -1.5091925 -823.19447 0 1951100 -823.19447 -823.19447 0.12099559 -0.22482034 -0.28145422 0.86926133 -823.19447 0 1951200 -823.19447 -823.19447 0.55960183 0.80255332 0.31137867 0.56487351 -823.19447 0 1951300 -823.19447 -823.19447 -0.031511114 -0.091885714 0.082376782 -0.08502441 -823.19447 0 1951303 -823.19447 -823.19447 0.0089612436 -0.033104512 0.14730517 -0.087316928 -823.19447 0 Loop time of 0.731588 on 1 procs for 524 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 = -823.194103249 -823.194472534 -823.194472534 Force two-norm initial, final = 0.711557 0.000264767 Force max component initial, final = 0.689248 0.000173739 Final line search alpha, max atom move = 1 0.000173739 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57533 | 0.57533 | 0.57533 | 0.0 | 78.64 Neigh | 0.064866 | 0.064866 | 0.064866 | 0.0 | 8.87 Comm | 0.026944 | 0.026944 | 0.026944 | 0.0 | 3.68 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.06 Other | | 0.06385 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 Neighbor list builds = 72 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 : 1951303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951303 -823.21399 -823.21399 -92.70418 25.338479 -1.1795382 -302.27148 -823.21399 0 1951400 -823.21409 -823.21409 -0.62559004 -1.4949755 -2.2093847 1.8275901 -823.21409 0 1951500 -823.21409 -823.21409 -0.16101072 -0.0028246497 0.1523211 -0.63252862 -823.21409 0 1951600 -823.21409 -823.21409 -0.00012392697 -0.062130534 0.032102071 0.029656682 -823.21409 0 1951700 -823.21409 -823.21409 -0.00011871793 0.00050172254 -0.00077379965 -8.4076685e-05 -823.21409 0 1951800 -823.21409 -823.21409 2.9024301e-07 2.5129641e-07 2.8062393e-07 3.3880869e-07 -823.21409 0 1951890 -823.21409 -823.21409 7.0313213e-09 -1.7148714e-08 3.3301416e-08 4.9412623e-09 -823.21409 0 Loop time of 0.781737 on 1 procs for 587 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 = -823.213987494 -823.214089271 -823.214089271 Force two-norm initial, final = 0.369324 5.4025e-11 Force max component initial, final = 0.356514 3.92764e-11 Final line search alpha, max atom move = 1 3.92764e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6448 | 0.6448 | 0.6448 | 0.0 | 82.48 Neigh | 0.03689 | 0.03689 | 0.03689 | 0.0 | 4.72 Comm | 0.02795 | 0.02795 | 0.02795 | 0.0 | 3.58 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.06 Other | | 0.07152 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 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 : 1951890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951890 -823.2883 -823.2883 -349.36911 94.165174 -7.4819555 -1134.7905 -823.2883 0 1951900 -823.28942 -823.28942 -343.4916 -875.19197 -239.04455 83.761703 -823.28942 0 1952000 -823.2898 -823.2898 -6.4709854 5.1533705 1.0528269 -25.619154 -823.2898 0 1952100 -823.28981 -823.28981 0.63417071 0.32720111 -0.64247288 2.2177839 -823.28981 0 1952200 -823.28981 -823.28981 -1.1166182 -0.70781115 -1.8917583 -0.75028516 -823.28981 0 1952300 -823.28981 -823.28981 0.017897959 0.044370302 0.011074305 -0.0017507295 -823.28981 0 1952400 -823.28981 -823.28981 5.9852231e-05 -0.00037757864 0.00069628606 -0.00013915073 -823.28981 0 1952500 -823.28981 -823.28981 3.5918936e-06 -2.1923657e-06 -3.4647585e-05 4.7615631e-05 -823.28981 0 1952600 -823.28981 -823.28981 7.6479258e-07 7.3378322e-07 8.430214e-07 7.1757311e-07 -823.28981 0 1952700 -823.28981 -823.28981 1.2784358e-08 4.0872195e-08 -7.3509789e-09 4.8318591e-09 -823.28981 0 1952732 -823.28981 -823.28981 3.4000411e-08 -5.3030223e-08 -4.6479835e-09 1.5967944e-07 -823.28981 0 Loop time of 1.15932 on 1 procs for 842 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 = -823.288303988 -823.289808311 -823.289808311 Force two-norm initial, final = 1.38828 2.00084e-10 Force max component initial, final = 1.33839 1.88328e-10 Final line search alpha, max atom move = 1 1.88328e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92506 | 0.92506 | 0.92506 | 0.0 | 79.79 Neigh | 0.089565 | 0.089565 | 0.089565 | 0.0 | 7.73 Comm | 0.042159 | 0.042159 | 0.042159 | 0.0 | 3.64 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.1016 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59379 ave 59379 max 59379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59379 Ave neighs/atom = 511.888 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 : 1952732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952732 -823.41898 -823.41898 -621.00945 162.46648 -20.776714 -2004.7181 -823.41898 0 1952800 -823.42352 -823.42352 84.788163 210.78968 -47.627494 91.2023 -823.42352 0 1952900 -823.42362 -823.42362 -2.0851797 -6.7747348 -2.6017123 3.1209081 -823.42362 0 1953000 -823.42362 -823.42362 -2.0212718 -3.7538756 -0.68541494 -1.624525 -823.42362 0 1953100 -823.42362 -823.42362 0.18179825 -0.16075432 0.59545381 0.11069525 -823.42362 0 1953146 -823.42362 -823.42362 -0.0095574104 -0.021185805 -0.030831672 0.023345246 -823.42362 0 Loop time of 0.682964 on 1 procs for 414 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 = -823.418981656 -823.423619375 -823.423619375 Force two-norm initial, final = 2.44885 7.77614e-05 Force max component initial, final = 2.36418 3.63546e-05 Final line search alpha, max atom move = 1 3.63546e-05 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45675 | 0.45675 | 0.45675 | 0.0 | 66.88 Neigh | 0.14359 | 0.14359 | 0.14359 | 0.0 | 21.02 Comm | 0.027563 | 0.027563 | 0.027563 | 0.0 | 4.04 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.05 Other | | 0.05466 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953146 -823.60781 -823.60781 -863.03822 238.88881 -27.042435 -2800.961 -823.60781 0 1953200 -823.61683 -823.61683 53.629628 -15.234299 18.046264 158.07692 -823.61683 0 1953300 -823.61719 -823.61719 4.8425983 8.1004255 1.6827719 4.7445975 -823.61719 0 1953400 -823.61719 -823.61719 -0.30010236 13.603512 -0.46116052 -14.042658 -823.61719 0 1953500 -823.61719 -823.61719 -1.7337592 -1.1890785 -3.295345 -0.71685422 -823.61719 0 1953600 -823.61719 -823.61719 0.15516125 0.1268432 0.075461634 0.26317891 -823.61719 0 1953700 -823.61719 -823.61719 -0.047647866 -0.0062703489 0.023736555 -0.16040981 -823.61719 0 1953800 -823.61719 -823.61719 -0.017837486 -0.015096939 -0.035484189 -0.0029313297 -823.61719 0 1953900 -823.61719 -823.61719 0.00088799475 0.0019695924 1.8654481e-06 0.00069252644 -823.61719 0 1953988 -823.61719 -823.61719 2.0055738e-05 0.0003288206 -9.4523149e-06 -0.00025920108 -823.61719 0 Loop time of 1.20906 on 1 procs for 842 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.607805849 -823.617191511 -823.617191511 Force two-norm initial, final = 3.42521 4.95046e-07 Force max component initial, final = 3.30265 3.87617e-07 Final line search alpha, max atom move = 1 3.87617e-07 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92645 | 0.92645 | 0.92645 | 0.0 | 76.63 Neigh | 0.13459 | 0.13459 | 0.13459 | 0.0 | 11.13 Comm | 0.045223 | 0.045223 | 0.045223 | 0.0 | 3.74 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.06 Other | | 0.1019 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 Neighbor list builds = 150 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953988 -823.85759 -823.85759 -1123.3695 278.14303 -13.507931 -3634.7437 -823.85759 0 1954000 -823.87028 -823.87028 134.13659 22.589205 231.34058 148.47998 -823.87028 0 1954100 -823.87336 -823.87336 67.455588 40.378787 193.53174 -31.543761 -823.87336 0 1954200 -823.87356 -823.87356 4.3618303 10.992454 -4.6282235 6.7212604 -823.87356 0 1954300 -823.87357 -823.87357 -0.49055045 -0.30800455 -0.042399714 -1.1212471 -823.87357 0 1954400 -823.87357 -823.87357 0.961061 3.0223449 -1.5817338 1.442572 -823.87357 0 1954500 -823.87357 -823.87357 -0.28322627 -0.48908994 -0.21044849 -0.15014036 -823.87357 0 1954600 -823.87357 -823.87357 -0.0155436 -0.026844095 -0.066973096 0.047186392 -823.87357 0 1954700 -823.87357 -823.87357 0.064083832 0.072192081 0.094469135 0.025590281 -823.87357 0 1954800 -823.87357 -823.87357 0.00017403625 0.00012358756 0.00051644039 -0.0001179192 -823.87357 0 1954900 -823.87357 -823.87357 -6.0677284e-08 -9.8795536e-08 -1.0908448e-07 2.5848165e-08 -823.87357 0 1954951 -823.87357 -823.87357 4.2326198e-08 -2.0330575e-08 7.4129876e-09 1.3989618e-07 -823.87357 0 Loop time of 1.40829 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.857591194 -823.873567287 -823.873567287 Force two-norm initial, final = 4.44046 2.75252e-10 Force max component initial, final = 4.28475 1.64914e-10 Final line search alpha, max atom move = 1 1.64914e-10 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0784 | 1.0784 | 1.0784 | 0.0 | 76.58 Neigh | 0.15988 | 0.15988 | 0.15988 | 0.0 | 11.35 Comm | 0.052177 | 0.052177 | 0.052177 | 0.0 | 3.70 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.06 Other | | 0.1168 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 178 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 : 1954951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954951 -824.17171 -824.17171 -1397.0707 281.76197 -24.27061 -4448.7034 -824.17171 0 1955000 -824.19509 -824.19509 2.9104758 69.680141 -100.50739 39.558675 -824.19509 0 1955100 -824.19612 -824.19612 -3.6208954 1.9728691 -11.073864 -1.7616913 -824.19612 0 1955200 -824.19613 -824.19613 -14.764136 -36.777963 -8.1404643 0.6260175 -824.19613 0 1955300 -824.19613 -824.19613 -0.00082461149 0.045066612 -0.15288317 0.10534272 -824.19613 0 1955400 -824.19613 -824.19613 0.063014229 0.066556931 0.020519264 0.10196649 -824.19613 0 1955500 -824.19613 -824.19613 -0.0028080121 -0.0066316065 -0.0038295771 0.0020371472 -824.19613 0 1955525 -824.19613 -824.19613 -0.0031950197 -0.01217381 -0.0007911587 0.0033799101 -824.19613 0 Loop time of 0.879652 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.171714184 -824.196129625 -824.196129625 Force two-norm initial, final = 5.43059 1.49877e-05 Force max component initial, final = 5.24268 1.43406e-05 Final line search alpha, max atom move = 1 1.43406e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63019 | 0.63019 | 0.63019 | 0.0 | 71.64 Neigh | 0.14482 | 0.14482 | 0.14482 | 0.0 | 16.46 Comm | 0.034393 | 0.034393 | 0.034393 | 0.0 | 3.91 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.06 Other | | 0.06961 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59351 ave 59351 max 59351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59351 Ave neighs/atom = 511.647 Neighbor list builds = 162 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955525 -824.5539 -824.5539 -1644.1479 295.05288 1.7690004 -5229.2655 -824.5539 0 1955600 -824.58761 -824.58761 -25.899881 5.2908666 -16.730531 -66.259977 -824.58761 0 1955700 -824.5885 -824.5885 -21.243464 -45.24676 -32.826459 14.342828 -824.5885 0 1955800 -824.5885 -824.5885 -9.2859824 -16.029486 -8.5350668 -3.2933946 -824.5885 0 1955900 -824.5885 -824.5885 -0.29263248 -0.43808877 -0.36647523 -0.073333442 -824.5885 0 1956000 -824.58851 -824.58851 0.0093411158 -0.10030404 0.10884843 0.019478963 -824.58851 0 1956100 -824.58851 -824.58851 -0.054692249 -0.043678084 -0.0014632932 -0.11893537 -824.58851 0 1956194 -824.58851 -824.58851 0.072131679 0.12193413 0.051675857 0.042785048 -824.58851 0 Loop time of 1.01459 on 1 procs for 669 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 = -824.553903232 -824.588505118 -824.588505118 Force two-norm initial, final = 6.38276 0.00017579 Force max component initial, final = 6.16023 0.000143571 Final line search alpha, max atom move = 1 0.000143571 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73462 | 0.73462 | 0.73462 | 0.0 | 72.40 Neigh | 0.15754 | 0.15754 | 0.15754 | 0.0 | 15.53 Comm | 0.039645 | 0.039645 | 0.039645 | 0.0 | 3.91 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.06 Other | | 0.08207 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 Neighbor list builds = 174 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956194 -825.00753 -825.00753 -1912.637 246.25842 4.4728893 -5988.6424 -825.00753 0 1956200 -825.0385 -825.0385 -866.48745 -908.70534 -1496.216 -194.54103 -825.0385 0 1956300 -825.05356 -825.05356 22.112754 -29.717267 -32.895169 128.9507 -825.05356 0 1956400 -825.05391 -825.05391 -47.221456 -20.991846 -29.597822 -91.0747 -825.05391 0 1956500 -825.05394 -825.05394 2.2523502 8.0018133 -0.5107623 -0.73400028 -825.05394 0 1956600 -825.05394 -825.05394 -2.6401899 4.0227352 -5.8580556 -6.0852493 -825.05394 0 1956700 -825.05394 -825.05394 1.8072353 1.999537 0.71297996 2.7091889 -825.05394 0 1956800 -825.05394 -825.05394 -0.0021256385 0.055418609 -0.011633786 -0.050161739 -825.05394 0 1956900 -825.05394 -825.05394 -0.23689572 -0.21775964 -0.22521297 -0.26771457 -825.05394 0 1957000 -825.05394 -825.05394 -0.0011236248 0.011314264 -0.0072779467 -0.007407192 -825.05394 0 1957100 -825.05394 -825.05394 -9.6929759e-06 -5.0731916e-05 -3.8342429e-05 5.9995417e-05 -825.05394 0 1957200 -825.05394 -825.05394 -2.0187647e-06 -9.6853458e-07 -1.2859677e-05 7.771918e-06 -825.05394 0 1957296 -825.05394 -825.05394 2.501924e-07 3.6207668e-08 -3.2016817e-07 1.0345377e-06 -825.05394 0 Loop time of 1.58952 on 1 procs for 1102 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 = -825.007532856 -825.053941886 -825.053941886 Force two-norm initial, final = 7.3066 1.3577e-09 Force max component initial, final = 7.05167 1.21819e-09 Final line search alpha, max atom move = 1 1.21819e-09 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 76.16 Neigh | 0.18275 | 0.18275 | 0.18275 | 0.0 | 11.50 Comm | 0.060307 | 0.060307 | 0.060307 | 0.0 | 3.79 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.06 Other | | 0.1346 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59407 ave 59407 max 59407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59407 Ave neighs/atom = 512.129 Neighbor list builds = 202 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957296 -825.53397 -825.53397 -2199.8503 129.028 23.410648 -6751.9894 -825.53397 0 1957300 -825.56712 -825.56712 2216.7654 4142.2989 5144.9616 -2636.9643 -825.56712 0 1957400 -825.59298 -825.59298 -312.3637 -240.06245 -264.98535 -432.0433 -825.59298 0 1957500 -825.59358 -825.59358 3.9277054 -16.58893 20.978588 7.3934586 -825.59358 0 1957600 -825.59359 -825.59359 -2.3472035 -4.7035343 -4.0717168 1.7336406 -825.59359 0 1957700 -825.59359 -825.59359 0.28618822 0.38301303 0.33397838 0.14157325 -825.59359 0 1957766 -825.5936 -825.5936 0.036595165 -0.097666313 0.43643092 -0.22897911 -825.5936 0 Loop time of 0.829347 on 1 procs for 470 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 = -825.533968676 -825.593595223 -825.593595223 Force two-norm initial, final = 8.23082 0.000686124 Force max component initial, final = 7.9465 0.000513381 Final line search alpha, max atom move = 1 0.000513381 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51464 | 0.51464 | 0.51464 | 0.0 | 62.05 Neigh | 0.22021 | 0.22021 | 0.22021 | 0.0 | 26.55 Comm | 0.035364 | 0.035364 | 0.035364 | 0.0 | 4.26 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.05 Other | | 0.05864 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59473 ave 59473 max 59473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59473 Ave neighs/atom = 512.698 Neighbor list builds = 246 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957766 -826.13145 -826.13145 -2417.3751 -25.975634 65.978145 -7292.1277 -826.13145 0 1957800 -826.19705 -826.19705 -400.79925 243.47324 -1000.3915 -445.47944 -826.19705 0 1957900 -826.20328 -826.20328 2.0115973 76.671138 -93.912258 23.275912 -826.20328 0 1958000 -826.20352 -826.20352 2.1594824 10.447697 -1.3338225 -2.6354274 -826.20352 0 1958100 -826.20354 -826.20354 -2.5722575 -6.9517657 -3.4353989 2.6703921 -826.20354 0 1958200 -826.20354 -826.20354 0.15053576 4.3080589 -1.2959468 -2.5605048 -826.20354 0 1958300 -826.20354 -826.20354 0.72484856 0.68952165 0.42544017 1.0595839 -826.20354 0 1958400 -826.20354 -826.20354 0.45431369 0.5821893 0.46343134 0.31732045 -826.20354 0 1958500 -826.20354 -826.20354 0.25843889 0.35298151 0.78564516 -0.36331 -826.20354 0 1958600 -826.20354 -826.20354 -0.00037445495 -0.00081799097 -0.0011261362 0.00082076235 -826.20354 0 1958700 -826.20354 -826.20354 1.0951346e-05 -1.1860033e-05 -1.1891206e-06 4.5903192e-05 -826.20354 0 1958800 -826.20354 -826.20354 -1.2490186e-07 2.5591027e-07 -6.0002461e-07 -3.0591239e-08 -826.20354 0 1958833 -826.20354 -826.20354 1.0238432e-09 1.4309653e-08 -1.6905903e-08 5.6677793e-09 -826.20354 0 Loop time of 1.59262 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.131450674 -826.203543093 -826.203543093 Force two-norm initial, final = 8.89641 4.26452e-11 Force max component initial, final = 8.57732 1.98746e-11 Final line search alpha, max atom move = 1 1.98746e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1741 | 1.1741 | 1.1741 | 0.0 | 73.72 Neigh | 0.22666 | 0.22666 | 0.22666 | 0.0 | 14.23 Comm | 0.061577 | 0.061577 | 0.061577 | 0.0 | 3.87 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.06 Other | | 0.1292 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 252 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958833 -826.7881 -826.7881 -2590.4439 -244.06907 154.04716 -7681.3099 -826.7881 0 1958900 -826.86646 -826.86646 -69.202749 -291.71424 -38.142415 122.24841 -826.86646 0 1959000 -826.87 -826.87 58.44268 203.43131 -11.833326 -16.269946 -826.87 0 1959100 -826.87006 -826.87006 -10.165177 -5.197144 -19.474481 -5.8239065 -826.87006 0 1959200 -826.87007 -826.87007 -1.6430789 -4.5915168 -11.413167 11.075447 -826.87007 0 1959300 -826.87007 -826.87007 -0.58778435 0.22290784 0.49775519 -2.4840161 -826.87007 0 1959400 -826.87007 -826.87007 0.35373853 0.35215926 0.52425722 0.18479912 -826.87007 0 1959500 -826.87007 -826.87007 -0.14214054 -0.63083493 0.37909368 -0.17468037 -826.87007 0 1959564 -826.87007 -826.87007 0.0021917219 -0.001860523 -0.0080365953 0.016472284 -826.87007 0 Loop time of 1.1485 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.788099428 -826.870069598 -826.870069598 Force two-norm initial, final = 9.38221 8.95979e-05 Force max component initial, final = 9.02959 1.93648e-05 Final line search alpha, max atom move = 1 1.93648e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81278 | 0.81278 | 0.81278 | 0.0 | 70.77 Neigh | 0.20052 | 0.20052 | 0.20052 | 0.0 | 17.46 Comm | 0.045455 | 0.045455 | 0.045455 | 0.0 | 3.96 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.05 Other | | 0.08899 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 224 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959564 -827.47926 -827.47926 -2679.2614 -529.20745 281.41796 -7789.9948 -827.47926 0 1959600 -827.55984 -827.55984 -81.096814 -172.83039 -75.734332 5.2742796 -827.55984 0 1959700 -827.56461 -827.56461 -9.6557435 -18.796536 -12.494129 2.3234341 -827.56461 0 1959800 -827.56465 -827.56465 2.3526778 5.0085773 -0.22049212 2.2699481 -827.56465 0 1959900 -827.56466 -827.56466 -8.0513903 -9.2381457 -9.3658859 -5.5501392 -827.56466 0 1960000 -827.56466 -827.56466 0.22207556 0.2005896 0.17334766 0.29228942 -827.56466 0 1960100 -827.56466 -827.56466 -0.017588254 -0.019694679 -0.03259593 -0.00047415196 -827.56466 0 1960200 -827.56466 -827.56466 8.5316331e-06 2.9061128e-06 2.1126518e-05 1.5622682e-06 -827.56466 0 1960300 -827.56466 -827.56466 -1.0663872e-06 1.5126411e-05 -5.5363951e-06 -1.2789177e-05 -827.56466 0 1960331 -827.56466 -827.56466 1.2241396e-06 -1.0916648e-06 2.9212094e-06 1.8428743e-06 -827.56466 0 Loop time of 1.18339 on 1 procs for 767 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 = -827.479256946 -827.564657352 -827.564657352 Force two-norm initial, final = 9.53705 4.26574e-09 Force max component initial, final = 9.15156 3.42975e-09 Final line search alpha, max atom move = 1 3.42975e-09 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84607 | 0.84607 | 0.84607 | 0.0 | 71.50 Neigh | 0.19726 | 0.19726 | 0.19726 | 0.0 | 16.67 Comm | 0.046023 | 0.046023 | 0.046023 | 0.0 | 3.89 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.06 Other | | 0.09322 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59642 ave 59642 max 59642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59642 Ave neighs/atom = 514.155 Neighbor list builds = 220 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960331 -828.1585 -828.1585 -2557.4334 -891.83879 518.46711 -7298.9287 -828.1585 0 1960400 -828.23265 -828.23265 590.5293 605.92306 596.56688 569.09797 -828.23265 0 1960500 -828.23545 -828.23545 1.0366963 11.564975 16.380804 -24.83569 -828.23545 0 1960600 -828.23552 -828.23552 -1.7036145 -46.663372 -8.149486 49.702015 -828.23552 0 1960700 -828.23553 -828.23553 1.9163817 -1.0884108 1.3528983 5.4846576 -828.23553 0 1960800 -828.23553 -828.23553 0.58644414 0.19809284 0.77938277 0.78185682 -828.23553 0 1960900 -828.23553 -828.23553 0.4669826 0.16305149 0.39935739 0.83853893 -828.23553 0 1961000 -828.23553 -828.23553 0.12144514 0.100558 0.1539021 0.10987532 -828.23553 0 1961100 -828.23553 -828.23553 0.088537752 0.11516009 0.083957673 0.066495493 -828.23553 0 1961200 -828.23553 -828.23553 1.3625973e-05 4.230589e-06 3.2432327e-05 4.215002e-06 -828.23553 0 1961300 -828.23553 -828.23553 5.7812653e-08 7.876969e-09 1.2268429e-07 4.2876703e-08 -828.23553 0 1961400 -828.23553 -828.23553 -2.1541052e-07 -6.2657226e-08 -3.7433661e-07 -2.0923772e-07 -828.23553 0 1961500 -828.23553 -828.23553 -5.8738436e-08 -7.9447194e-08 -5.604297e-08 -4.0725144e-08 -828.23553 0 1961527 -828.23553 -828.23553 1.784055e-08 -2.2896497e-09 3.968233e-08 1.6128971e-08 -828.23553 0 Loop time of 1.73293 on 1 procs for 1196 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.158500654 -828.235529587 -828.235529587 Force two-norm initial, final = 9.00441 5.44265e-11 Force max component initial, final = 8.56932 4.65611e-11 Final line search alpha, max atom move = 1 4.65611e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3296 | 1.3296 | 1.3296 | 0.0 | 76.72 Neigh | 0.19332 | 0.19332 | 0.19332 | 0.0 | 11.16 Comm | 0.064176 | 0.064176 | 0.064176 | 0.0 | 3.70 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.06 Other | | 0.1446 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 216 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961527 -828.75497 -828.75497 -2213.3655 -1304.2869 847.54685 -6183.3564 -828.75497 0 1961600 -828.80955 -828.80955 17.270073 -369.8443 -430.801 852.45552 -828.80955 0 1961700 -828.81042 -828.81042 2.6096843 4.321545 3.3767934 0.13071458 -828.81042 0 1961800 -828.81044 -828.81044 5.9495709 -0.32128319 6.6636675 11.506328 -828.81044 0 1961900 -828.81044 -828.81044 0.57466971 -2.4807526 3.9953217 0.20944006 -828.81044 0 1962000 -828.81044 -828.81044 -1.1702913 -0.83489961 -3.370042 0.69406766 -828.81044 0 1962100 -828.81044 -828.81044 -0.29416991 -0.6711342 -0.12203457 -0.08934095 -828.81044 0 1962200 -828.81044 -828.81044 -0.014345406 -0.073672161 0.021213709 0.0094222341 -828.81044 0 1962300 -828.81044 -828.81044 0.0011593752 0.00099223514 0.0012390362 0.0012468543 -828.81044 0 1962388 -828.81044 -828.81044 -0.00012849774 -0.00018307422 -0.00013784703 -6.4571971e-05 -828.81044 0 Loop time of 1.31639 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.754973635 -828.810440712 -828.810440712 Force two-norm initial, final = 7.78191 2.80776e-07 Force max component initial, final = 7.2554 2.14714e-07 Final line search alpha, max atom move = 1 2.14714e-07 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95814 | 0.95814 | 0.95814 | 0.0 | 72.79 Neigh | 0.20215 | 0.20215 | 0.20215 | 0.0 | 15.36 Comm | 0.050555 | 0.050555 | 0.050555 | 0.0 | 3.84 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.06 Other | | 0.1046 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59762 ave 59762 max 59762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59762 Ave neighs/atom = 515.19 Neighbor list builds = 226 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962388 -829.18375 -829.18375 -1654.5533 -1748.9886 1204.0114 -4418.6828 -829.18375 0 1962400 -829.20581 -829.20581 -270.6401 -537.69142 -334.19687 59.967985 -829.20581 0 1962500 -829.21104 -829.21104 -1.0801545 18.793306 61.812946 -83.846715 -829.21104 0 1962600 -829.21108 -829.21108 0.79691667 1.1707735 0.3351894 0.88478713 -829.21108 0 1962700 -829.21109 -829.21109 -1.3613613 0.23214314 -2.5526613 -1.7635658 -829.21109 0 1962800 -829.21109 -829.21109 0.057138347 1.8321313 -3.0434849 1.3827686 -829.21109 0 1962900 -829.21109 -829.21109 0.044448654 0.070661388 0.036407027 0.026277545 -829.21109 0 1963000 -829.21109 -829.21109 0.002692936 0.0011083638 0.0089017308 -0.0019312866 -829.21109 0 1963100 -829.21109 -829.21109 0.0015289455 0.0056775035 0.0060490475 -0.0071397145 -829.21109 0 1963200 -829.21109 -829.21109 2.3823537e-07 -1.0593402e-06 1.1700162e-06 6.0403008e-07 -829.21109 0 1963300 -829.21109 -829.21109 7.0056944e-08 7.6612667e-08 8.0243867e-08 5.3314299e-08 -829.21109 0 1963310 -829.21109 -829.21109 7.7836287e-07 1.7324289e-07 1.3578966e-06 8.0394909e-07 -829.21109 0 Loop time of 1.34633 on 1 procs for 922 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 = -829.183753137 -829.211087703 -829.211087703 Force two-norm initial, final = 5.94759 1.86434e-09 Force max component initial, final = 5.18239 1.59176e-09 Final line search alpha, max atom move = 1 1.59176e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 75.63 Neigh | 0.16477 | 0.16477 | 0.16477 | 0.0 | 12.24 Comm | 0.050781 | 0.050781 | 0.050781 | 0.0 | 3.77 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.06 Other | | 0.1116 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59714 ave 59714 max 59714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59714 Ave neighs/atom = 514.776 Neighbor list builds = 184 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963310 -829.38322 -829.38322 -729.00459 -1888.8981 1641.1114 -1939.2271 -829.38322 0 1963400 -829.38884 -829.38884 136.69688 212.30918 42.258582 155.52286 -829.38884 0 1963500 -829.3889 -829.3889 13.890902 10.088051 9.0540933 22.530563 -829.3889 0 1963600 -829.38891 -829.38891 0.74649443 0.11059579 1.0908665 1.038021 -829.38891 0 1963700 -829.38891 -829.38891 -0.0011762452 -0.10822355 0.10714932 -0.0024545067 -829.38891 0 1963800 -829.38891 -829.38891 0.043577529 0.085155317 0.012099604 0.033477665 -829.38891 0 1963900 -829.38891 -829.38891 0.0012841965 0.0089622098 -0.010667846 0.0055582254 -829.38891 0 1964000 -829.38891 -829.38891 -0.00025620682 -0.00036828212 -0.00033235689 -6.7981438e-05 -829.38891 0 1964100 -829.38891 -829.38891 -2.5701137e-06 -4.6782668e-06 -6.1543135e-06 3.1222393e-06 -829.38891 0 1964200 -829.38891 -829.38891 -8.2528205e-09 -3.1130852e-08 -8.2226993e-09 1.459509e-08 -829.38891 0 1964276 -829.38891 -829.38891 -7.0459782e-09 -9.4512621e-09 1.837243e-08 -3.0059102e-08 -829.38891 0 Loop time of 1.35306 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.383223636 -829.388905421 -829.388905421 Force two-norm initial, final = 3.77487 4.34518e-11 Force max component initial, final = 2.27367 3.52446e-11 Final line search alpha, max atom move = 1 3.52446e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 79.75 Neigh | 0.10614 | 0.10614 | 0.10614 | 0.0 | 7.84 Comm | 0.048951 | 0.048951 | 0.048951 | 0.0 | 3.62 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.06 Other | | 0.1179 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59794 Ave neighs/atom = 515.466 Neighbor list builds = 118 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 : 1964276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964276 -829.35127 -829.35127 153.79093 -1906.5992 1933.8176 434.15438 -829.35127 0 1964300 -829.35208 -829.35208 -54.55616 -31.798321 17.008406 -148.87857 -829.35208 0 1964400 -829.35211 -829.35211 1.2121506 -0.25030698 2.3940539 1.492705 -829.35211 0 1964500 -829.35211 -829.35211 0.084270893 -0.099250826 0.46437787 -0.11231437 -829.35211 0 1964600 -829.35211 -829.35211 0.25500062 -0.0024270945 0.36235343 0.40507553 -829.35211 0 1964700 -829.35211 -829.35211 -0.001039935 -0.0018014506 -0.0013686763 5.0321875e-05 -829.35211 0 1964800 -829.35211 -829.35211 1.5133678e-05 1.2946514e-05 -1.362055e-05 4.6075068e-05 -829.35211 0 1964900 -829.35211 -829.35211 6.3853299e-07 5.4615953e-07 4.862578e-07 8.8318164e-07 -829.35211 0 1965000 -829.35211 -829.35211 -1.7702695e-08 -2.5817674e-08 1.8736229e-08 -4.6026639e-08 -829.35211 0 1965022 -829.35211 -829.35211 -1.3713654e-08 7.4142672e-08 -2.0263751e-07 8.7353875e-08 -829.35211 0 Loop time of 1.02333 on 1 procs for 746 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 = -829.351273788 -829.352109195 -829.352109195 Force two-norm initial, final = 3.22771 2.83812e-10 Force max component initial, final = 2.26702 2.37498e-10 Final line search alpha, max atom move = 1 2.37498e-10 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83005 | 0.83005 | 0.83005 | 0.0 | 81.11 Neigh | 0.06468 | 0.06468 | 0.06468 | 0.0 | 6.32 Comm | 0.036726 | 0.036726 | 0.036726 | 0.0 | 3.59 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.06 Other | | 0.09109 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 71 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 : 1965022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965022 -829.46117 -829.46117 -455.61068 -81.466498 -58.573083 -1226.7925 -829.46117 0 1965100 -829.4632 -829.4632 16.589479 17.838827 16.395471 15.534138 -829.4632 0 1965200 -829.46324 -829.46324 -6.6980323 -7.0957547 -2.7692622 -10.22908 -829.46324 0 1965300 -829.46324 -829.46324 -2.3442224 -2.4380105 -5.1623627 0.56770607 -829.46324 0 1965400 -829.46324 -829.46324 -0.20488642 -0.046104223 -0.22297421 -0.34558083 -829.46324 0 1965500 -829.46324 -829.46324 0.002263131 0.0038635836 0.017651162 -0.014725353 -829.46324 0 1965600 -829.46324 -829.46324 9.6796313e-05 0.00015710927 6.1757074e-05 7.1522597e-05 -829.46324 0 1965647 -829.46324 -829.46324 -2.1686778e-05 -1.2279512e-05 -3.010071e-05 -2.2680112e-05 -829.46324 0 Loop time of 0.921286 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 = -829.461170469 -829.46324345 -829.46324345 Force two-norm initial, final = 1.50762 4.6796e-08 Force max component initial, final = 1.43821 3.52845e-08 Final line search alpha, max atom move = 1 3.52845e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69459 | 0.69459 | 0.69459 | 0.0 | 75.39 Neigh | 0.11489 | 0.11489 | 0.11489 | 0.0 | 12.47 Comm | 0.034789 | 0.034789 | 0.034789 | 0.0 | 3.78 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.06 Other | | 0.07636 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 Neighbor list builds = 127 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965647 -829.28446 -829.28446 749.622 -1838.8232 2099.7334 1987.9558 -829.28446 0 1965700 -829.28982 -829.28982 -11.658117 58.40297 -121.86931 28.491987 -829.28982 0 1965800 -829.29012 -829.29012 3.0219472 4.3790204 1.8698173 2.8170039 -829.29012 0 1965900 -829.29012 -829.29012 -2.1448141 -1.0611328 1.6166398 -6.9899494 -829.29012 0 1966000 -829.29012 -829.29012 1.7559687 -2.9958477 5.6879858 2.5757679 -829.29012 0 1966100 -829.29012 -829.29012 0.15560519 1.3620549 -0.35737025 -0.53786904 -829.29012 0 1966200 -829.29012 -829.29012 0.00014957678 -0.0024109668 0.0078414862 -0.0049817891 -829.29012 0 1966300 -829.29012 -829.29012 1.4746128e-05 0.00011095785 2.4648493e-05 -9.1367961e-05 -829.29012 0 1966400 -829.29012 -829.29012 -6.5946612e-07 -1.0850482e-06 -1.4588314e-07 -7.4746705e-07 -829.29012 0 1966500 -829.29012 -829.29012 1.3724949e-07 1.4298722e-07 2.1577783e-07 5.2983408e-08 -829.29012 0 Loop time of 1.20032 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.284460923 -829.29012357 -829.29012357 Force two-norm initial, final = 4.07907 3.22066e-10 Force max component initial, final = 2.46139 2.52918e-10 Final line search alpha, max atom move = 1 2.52918e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95164 | 0.95164 | 0.95164 | 0.0 | 79.28 Neigh | 0.10096 | 0.10096 | 0.10096 | 0.0 | 8.41 Comm | 0.043534 | 0.043534 | 0.043534 | 0.0 | 3.63 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.06 Other | | 0.1032 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59741 ave 59741 max 59741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59741 Ave neighs/atom = 515.009 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966500 -829.01618 -829.01618 1214.9651 -1499.4619 2030.3425 3114.0146 -829.01618 0 1966600 -829.02829 -829.02829 20.012474 111.57974 21.64167 -73.183991 -829.02829 0 1966700 -829.02852 -829.02852 1.4434995 4.7447528 0.10324377 -0.51749808 -829.02852 0 1966800 -829.02853 -829.02853 -2.5899988 4.0420873 -13.128118 1.3160343 -829.02853 0 1966900 -829.02853 -829.02853 0.088365876 0.21675151 0.58331342 -0.53496731 -829.02853 0 1967000 -829.02853 -829.02853 -1.2809905e-05 -0.0013636229 0.0012694678 5.5725464e-05 -829.02853 0 1967100 -829.02853 -829.02853 1.3063595e-07 -1.7401703e-06 1.0887456e-06 1.0433326e-06 -829.02853 0 1967200 -829.02853 -829.02853 -6.1081266e-08 -5.1874564e-08 -8.0222142e-08 -5.1147092e-08 -829.02853 0 1967223 -829.02853 -829.02853 2.8864772e-08 5.1261407e-08 3.3729266e-08 1.603644e-09 -829.02853 0 Loop time of 1.06452 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.016176184 -829.028525958 -829.028525958 Force two-norm initial, final = 4.82435 1.34891e-10 Force max component initial, final = 3.65084 6.01238e-11 Final line search alpha, max atom move = 1 6.01238e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80284 | 0.80284 | 0.80284 | 0.0 | 75.42 Neigh | 0.1324 | 0.1324 | 0.1324 | 0.0 | 12.44 Comm | 0.039997 | 0.039997 | 0.039997 | 0.0 | 3.76 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.08854 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 147 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 : 1967223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967223 -828.72914 -828.72914 1324.1645 -1276.6413 1803.4624 3445.6724 -828.72914 0 1967300 -828.74361 -828.74361 -17.71442 -228.72765 50.673926 124.91046 -828.74361 0 1967400 -828.74381 -828.74381 -9.64364 -15.467505 -7.5809614 -5.8824539 -828.74381 0 1967500 -828.74382 -828.74382 1.2796733 1.163692 1.2479066 1.4274212 -828.74382 0 1967600 -828.74382 -828.74382 0.28193259 -0.22837392 0.66365926 0.41051242 -828.74382 0 1967700 -828.74382 -828.74382 0.2234812 -0.55834078 0.58969671 0.63908768 -828.74382 0 1967800 -828.74382 -828.74382 0.6282167 0.47280084 0.22384568 1.1880036 -828.74382 0 1967900 -828.74382 -828.74382 0.018099395 -0.0054423426 -0.016979134 0.076719663 -828.74382 0 1967944 -828.74382 -828.74382 -0.00531831 0.011544235 0.00066895705 -0.028168122 -828.74382 0 Loop time of 1.0899 on 1 procs for 721 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 = -828.729139266 -828.743824984 -828.743824984 Force two-norm initial, final = 4.94671 3.8654e-05 Force max component initial, final = 4.04052 3.30293e-05 Final line search alpha, max atom move = 1 3.30293e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80065 | 0.80065 | 0.80065 | 0.0 | 73.46 Neigh | 0.15944 | 0.15944 | 0.15944 | 0.0 | 14.63 Comm | 0.041633 | 0.041633 | 0.041633 | 0.0 | 3.82 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.06 Other | | 0.08744 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59709 ave 59709 max 59709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59709 Ave neighs/atom = 514.733 Neighbor list builds = 177 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1967944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967944 -828.46802 -828.46802 1207.5717 -1011.1282 1463.5514 3170.2918 -828.46802 0 1968000 -828.47982 -828.47982 -89.214261 90.969377 -307.82373 -50.788433 -828.47982 0 1968100 -828.48038 -828.48038 25.382193 28.840507 12.04354 35.26253 -828.48038 0 1968200 -828.48041 -828.48041 0.53352264 3.3858205 -2.2087957 0.42354316 -828.48041 0 1968300 -828.48041 -828.48041 0.97361664 1.1148679 3.0069841 -1.201002 -828.48041 0 1968400 -828.48041 -828.48041 0.086956199 0.22528725 -0.26368704 0.29926839 -828.48041 0 1968500 -828.48041 -828.48041 0.069209344 0.046090787 -0.067920867 0.22945811 -828.48041 0 1968600 -828.48041 -828.48041 0.32347612 0.66301434 0.27326091 0.034153106 -828.48041 0 1968700 -828.48041 -828.48041 0.024063109 -0.10099713 0.074377749 0.098808711 -828.48041 0 1968800 -828.48041 -828.48041 0.033905323 0.098160818 0.010395724 -0.0068405728 -828.48041 0 1968820 -828.48041 -828.48041 0.0087744977 0.0029984976 -0.025335831 0.048660826 -828.48041 0 Loop time of 1.26913 on 1 procs for 876 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 = -828.468020654 -828.480412569 -828.480412569 Force two-norm initial, final = 4.40517 6.76574e-05 Force max component initial, final = 3.71848 5.70726e-05 Final line search alpha, max atom move = 1 5.70726e-05 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97226 | 0.97226 | 0.97226 | 0.0 | 76.61 Neigh | 0.14292 | 0.14292 | 0.14292 | 0.0 | 11.26 Comm | 0.04709 | 0.04709 | 0.04709 | 0.0 | 3.71 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Other | | 0.106 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968820 -828.25585 -828.25585 988.32415 -737.90002 1110.97 2591.9025 -828.25585 0 1968900 -828.26407 -828.26407 10.580525 16.095355 8.9925478 6.6536707 -828.26407 0 1969000 -828.26417 -828.26417 -10.673087 -11.92151 -9.1734335 -10.924319 -828.26417 0 1969100 -828.26417 -828.26417 -0.21482808 0.0069169928 0.035600062 -0.6870013 -828.26417 0 1969200 -828.26417 -828.26417 -0.00087112358 -0.0017655804 -0.0014494504 0.00060166011 -828.26417 0 1969235 -828.26417 -828.26417 0.0057588091 0.006551151 0.0044275961 0.0062976803 -828.26417 0 Loop time of 0.647331 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 = -828.255852418 -828.264173186 -828.264173186 Force two-norm initial, final = 3.53699 1.68915e-05 Force max component initial, final = 3.04073 7.68755e-06 Final line search alpha, max atom move = 1 7.68755e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46056 | 0.46056 | 0.46056 | 0.0 | 71.15 Neigh | 0.11055 | 0.11055 | 0.11055 | 0.0 | 17.08 Comm | 0.025287 | 0.025287 | 0.025287 | 0.0 | 3.91 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.05 Other | | 0.05051 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59701 ave 59701 max 59701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59701 Ave neighs/atom = 514.664 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 : 1969235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969235 -828.10641 -828.10641 709.23962 -492.48759 758.19114 1862.0153 -828.10641 0 1969300 -828.11055 -828.11055 -117.09286 14.520616 -339.40287 -26.396325 -828.11055 0 1969400 -828.11065 -828.11065 -0.51699545 6.1533906 -3.10459 -4.5997869 -828.11065 0 1969500 -828.11065 -828.11065 0.16822316 0.2428041 -0.013502449 0.27536783 -828.11065 0 1969600 -828.11065 -828.11065 0.43822546 0.28682778 0.42357655 0.60427207 -828.11065 0 1969700 -828.11065 -828.11065 -0.065940349 -0.073089025 -0.093216271 -0.03151575 -828.11065 0 1969780 -828.11065 -828.11065 -0.00028464664 0.00065786519 -0.0017907663 0.00027896115 -828.11065 0 Loop time of 0.843832 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.106406513 -828.11065115 -828.11065115 Force two-norm initial, final = 2.51129 3.46005e-06 Force max component initial, final = 2.18485 2.10147e-06 Final line search alpha, max atom move = 1 2.10147e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60361 | 0.60361 | 0.60361 | 0.0 | 71.53 Neigh | 0.14058 | 0.14058 | 0.14058 | 0.0 | 16.66 Comm | 0.032837 | 0.032837 | 0.032837 | 0.0 | 3.89 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.05 Other | | 0.06624 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 156 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969780 -828.02658 -828.02658 373.413 -252.16817 381.6776 990.72955 -828.02658 0 1969800 -828.02765 -828.02765 -42.599388 9.5139703 -119.55302 -17.759113 -828.02765 0 1969900 -828.02781 -828.02781 -35.12629 -35.133025 -65.730032 -4.5158133 -828.02781 0 1970000 -828.02782 -828.02782 0.067188313 11.04598 -3.3998819 -7.4445333 -828.02782 0 1970100 -828.02782 -828.02782 -0.083924556 0.82486517 -0.75795263 -0.31868621 -828.02782 0 1970200 -828.02782 -828.02782 0.083193747 0.12216629 0.10124274 0.026172206 -828.02782 0 1970300 -828.02782 -828.02782 -0.033296617 -0.064724728 -0.088481778 0.053316656 -828.02782 0 1970400 -828.02782 -828.02782 -0.0030910317 -0.0089850891 0.018884308 -0.019172314 -828.02782 0 1970500 -828.02782 -828.02782 0.00046455223 -0.0028159078 0.0048191623 -0.00060959781 -828.02782 0 1970600 -828.02782 -828.02782 -5.6043261e-05 -3.1368213e-05 -3.4332944e-05 -0.00010242863 -828.02782 0 1970700 -828.02782 -828.02782 -3.5764087e-08 7.3256676e-08 5.1406654e-08 -2.3195559e-07 -828.02782 0 1970749 -828.02782 -828.02782 -4.6318107e-08 2.1939879e-08 -1.6982882e-08 -1.4391132e-07 -828.02782 0 Loop time of 1.35177 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.026579789 -828.027822048 -828.027822048 Force two-norm initial, final = 1.32607 1.79309e-10 Force max component initial, final = 1.16265 1.68883e-10 Final line search alpha, max atom move = 1 1.68883e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0722 | 1.0722 | 1.0722 | 0.0 | 79.31 Neigh | 0.11075 | 0.11075 | 0.11075 | 0.0 | 8.19 Comm | 0.049566 | 0.049566 | 0.049566 | 0.0 | 3.67 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.06 Other | | 0.1183 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 122 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1970749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970749 -828.01854 -828.01854 34.153764 -52.533327 41.623935 113.37068 -828.01854 0 1970800 -828.01856 -828.01856 -1.4075076 10.626597 -7.9621392 -6.8869806 -828.01856 0 1970900 -828.01856 -828.01856 0.15523175 -0.11459953 0.10074462 0.47955015 -828.01856 0 1971000 -828.01856 -828.01856 -0.34518837 -0.78023281 -0.069696094 -0.1856362 -828.01856 0 1971100 -828.01856 -828.01856 -0.021762598 -0.093191551 -0.053576155 0.081479912 -828.01856 0 1971200 -828.01856 -828.01856 -0.0011299771 -0.0084232045 0.00068538057 0.0043478926 -828.01856 0 1971300 -828.01856 -828.01856 -0.00019482038 -0.00025791904 -0.00014497854 -0.00018156357 -828.01856 0 1971400 -828.01856 -828.01856 -4.6268592e-06 1.8481716e-05 -1.3761801e-05 -1.8600492e-05 -828.01856 0 1971444 -828.01856 -828.01856 -7.3309868e-07 -1.5434597e-06 -5.4059061e-07 -1.1524573e-07 -828.01856 0 Loop time of 0.914993 on 1 procs for 695 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 = -828.018543481 -828.018562131 -828.018562131 Force two-norm initial, final = 0.160426 1.95412e-09 Force max component initial, final = 0.133054 1.81145e-09 Final line search alpha, max atom move = 1 1.81145e-09 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77551 | 0.77551 | 0.77551 | 0.0 | 84.76 Neigh | 0.021788 | 0.021788 | 0.021788 | 0.0 | 2.38 Comm | 0.031778 | 0.031778 | 0.031778 | 0.0 | 3.47 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.06 Other | | 0.08521 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59669 ave 59669 max 59669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59669 Ave neighs/atom = 514.388 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 : 1971444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971444 -828.08233 -828.08233 -276.31602 186.76759 -280.33165 -735.38401 -828.08233 0 1971500 -828.083 -828.083 -2.0199883 -11.934043 14.151862 -8.2777834 -828.083 0 1971600 -828.08302 -828.08302 1.3477576 2.2567651 0.90420706 0.88230059 -828.08302 0 1971700 -828.08302 -828.08302 -0.034159882 0.1797807 -0.15937271 -0.12288763 -828.08302 0 1971800 -828.08302 -828.08302 0.10586244 0.70927053 -0.89540343 0.50372022 -828.08302 0 1971900 -828.08302 -828.08302 0.022554382 0.016199664 0.024185288 0.027278195 -828.08302 0 1972000 -828.08302 -828.08302 -0.030102756 -0.012586159 -0.053612607 -0.024109502 -828.08302 0 1972100 -828.08302 -828.08302 0.0018486064 0.040778186 -0.022824594 -0.012407772 -828.08302 0 1972200 -828.08302 -828.08302 -6.7933546e-05 -9.6212403e-05 -5.5098112e-05 -5.2490122e-05 -828.08302 0 1972300 -828.08302 -828.08302 -2.1244605e-07 -2.655953e-07 -3.6317568e-07 -8.5671662e-09 -828.08302 0 1972400 -828.08302 -828.08302 -2.0440542e-07 -2.0507708e-07 -3.786474e-07 -2.9491768e-08 -828.08302 0 1972422 -828.08302 -828.08302 7.2789108e-10 -7.9576765e-10 3.0295706e-09 -5.0129738e-11 -828.08302 0 Loop time of 1.33724 on 1 procs for 978 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 = -828.082332782 -828.083024658 -828.083024658 Force two-norm initial, final = 0.982047 2.52323e-11 Force max component initial, final = 0.863065 5.4393e-12 Final line search alpha, max atom move = 1 5.4393e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 81.32 Neigh | 0.083381 | 0.083381 | 0.083381 | 0.0 | 6.24 Comm | 0.047583 | 0.047583 | 0.047583 | 0.0 | 3.56 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.06 Other | | 0.1178 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1972422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972422 -828.21609 -828.21609 -602.52226 396.43825 -618.09428 -1585.9107 -828.21609 0 1972500 -828.21922 -828.21922 43.486403 14.127901 74.151382 42.179925 -828.21922 0 1972600 -828.21925 -828.21925 -5.2746805 -5.0246403 -4.0275303 -6.771871 -828.21925 0 1972700 -828.21925 -828.21925 -1.1356036 -1.4418216 0.92647893 -2.8914682 -828.21925 0 1972800 -828.21925 -828.21925 -0.93347882 -2.6750882 -2.0409677 1.9156195 -828.21925 0 1972900 -828.21925 -828.21925 0.049295434 -0.12855899 0.0366104 0.23983489 -828.21925 0 1973000 -828.21925 -828.21925 -0.00048261979 0.0017563332 0.0010425845 -0.0042467771 -828.21925 0 1973100 -828.21925 -828.21925 -1.9106235e-06 -2.0720344e-05 -2.4892476e-05 3.988095e-05 -828.21925 0 1973200 -828.21925 -828.21925 -1.2380055e-06 -1.4468604e-06 -1.2297856e-06 -1.0373705e-06 -828.21925 0 1973300 -828.21925 -828.21925 -1.2282917e-08 -3.9536621e-09 -3.1556678e-08 -1.3384106e-09 -828.21925 0 1973332 -828.21925 -828.21925 6.9636243e-09 6.4077972e-09 1.4753386e-08 -2.7030995e-10 -828.21925 0 Loop time of 1.29355 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 = -828.216085502 -828.219252399 -828.219252399 Force two-norm initial, final = 2.11859 2.25659e-11 Force max component initial, final = 1.86116 1.73123e-11 Final line search alpha, max atom move = 1 1.73123e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 78.82 Neigh | 0.11677 | 0.11677 | 0.11677 | 0.0 | 9.03 Comm | 0.046812 | 0.046812 | 0.046812 | 0.0 | 3.62 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.06 Other | | 0.1095 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 129 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 : 1973332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973332 -828.41468 -828.41468 -837.04528 650.51871 -917.40267 -2244.2519 -828.41468 0 1973400 -828.42122 -828.42122 -25.823195 -35.706874 -8.110825 -33.651887 -828.42122 0 1973500 -828.42143 -828.42143 -10.547157 -1.2323546 -18.636826 -11.772291 -828.42143 0 1973600 -828.42143 -828.42143 1.4263556 3.2677025 -1.8739905 2.8853548 -828.42143 0 1973700 -828.42143 -828.42143 -3.7113563 -4.9349397 -2.6998019 -3.4993274 -828.42143 0 1973800 -828.42143 -828.42143 0.006219355 0.0014084335 0.19328004 -0.17603041 -828.42143 0 1973900 -828.42143 -828.42143 0.082234905 0.13081642 0.075159732 0.040728568 -828.42143 0 1974000 -828.42143 -828.42143 0.011235651 0.08352366 -0.00026495692 -0.04955175 -828.42143 0 1974100 -828.42143 -828.42143 6.048205e-05 0.00045909587 -0.00088342817 0.00060577845 -828.42143 0 1974200 -828.42143 -828.42143 1.5465536e-05 -2.9621022e-05 3.8882687e-05 3.7134943e-05 -828.42143 0 1974300 -828.42143 -828.42143 6.1067628e-06 4.6853494e-06 7.1181893e-06 6.5167497e-06 -828.42143 0 1974400 -828.42143 -828.42143 -5.5432997e-08 9.7233724e-08 -1.9048313e-07 -7.304958e-08 -828.42143 0 1974402 -828.42143 -828.42143 -1.2224223e-08 -1.0179879e-08 -1.8863949e-08 -7.6288424e-09 -828.42143 0 Loop time of 1.50508 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.414682221 -828.421434834 -828.421434834 Force two-norm initial, final = 3.0463 3.97423e-11 Force max component initial, final = 2.63346 2.21326e-11 Final line search alpha, max atom move = 1 2.21326e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1894 | 1.1894 | 1.1894 | 0.0 | 79.03 Neigh | 0.13046 | 0.13046 | 0.13046 | 0.0 | 8.67 Comm | 0.054945 | 0.054945 | 0.054945 | 0.0 | 3.65 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.00091648 | 0.00091648 | 0.00091648 | 0.0 | 0.06 Other | | 0.1291 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 144 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1974402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974402 -828.66563 -828.66563 -1055.6851 856.33152 -1224.4278 -2798.9591 -828.66563 0 1974500 -828.67613 -828.67613 34.462604 151.19887 105.62714 -153.43819 -828.67613 0 1974600 -828.67633 -828.67633 -2.6070724 0.48085963 -5.7380214 -2.5640554 -828.67633 0 1974700 -828.67633 -828.67633 -0.23759947 -2.4984559 1.9858765 -0.20021898 -828.67633 0 1974800 -828.67633 -828.67633 -0.083055748 -0.19340994 -0.0015741428 -0.054183163 -828.67633 0 1974900 -828.67633 -828.67633 0.022170736 -0.034015404 0.10697079 -0.0064431817 -828.67633 0 1975000 -828.67633 -828.67633 0.0011819618 0.0014921995 0.0010197141 0.0010339717 -828.67633 0 1975100 -828.67633 -828.67633 0.00028323565 0.00041134094 -0.00045203581 0.00089040183 -828.67633 0 1975200 -828.67633 -828.67633 3.1665905e-08 4.7131073e-08 3.0840409e-08 1.7026234e-08 -828.67633 0 1975223 -828.67633 -828.67633 1.3044004e-09 -4.9156837e-09 -1.8702886e-08 2.7531771e-08 -828.67633 0 Loop time of 1.20843 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.665628339 -828.67632785 -828.67632785 Force two-norm initial, final = 3.84726 4.42009e-11 Force max component initial, final = 3.28383 3.23025e-11 Final line search alpha, max atom move = 1 3.23025e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91828 | 0.91828 | 0.91828 | 0.0 | 75.99 Neigh | 0.14437 | 0.14437 | 0.14437 | 0.0 | 11.95 Comm | 0.045466 | 0.045466 | 0.045466 | 0.0 | 3.76 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.09944 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59573 ave 59573 max 59573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59573 Ave neighs/atom = 513.56 Neighbor list builds = 160 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975223 -828.94754 -828.94754 -1187.4691 1094.5397 -1515.546 -3141.401 -828.94754 0 1975300 -828.96084 -828.96084 -44.067284 -82.602406 -25.504292 -24.095152 -828.96084 0 1975400 -828.96105 -828.96105 49.403194 15.431598 92.747866 40.030119 -828.96105 0 1975500 -828.96105 -828.96105 -0.23646685 2.8446305 -2.0901705 -1.4638605 -828.96105 0 1975600 -828.96105 -828.96105 1.6421182 1.7758123 0.63966742 2.5108749 -828.96105 0 1975700 -828.96105 -828.96105 0.056058021 0.017594572 0.024725491 0.125854 -828.96105 0 1975800 -828.96105 -828.96105 -0.00053912226 -0.00040786221 -0.00050311972 -0.00070638485 -828.96105 0 1975900 -828.96105 -828.96105 7.7928421e-06 3.0452314e-05 -2.2817234e-05 1.5743447e-05 -828.96105 0 1976000 -828.96105 -828.96105 1.4442915e-08 1.9989744e-08 1.4435991e-08 8.9030103e-09 -828.96105 0 1976064 -828.96105 -828.96105 3.2388352e-10 -4.397457e-08 7.8189024e-09 3.7127318e-08 -828.96105 0 Loop time of 1.20785 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.947544408 -828.961052194 -828.961052194 Force two-norm initial, final = 4.42194 1.42895e-10 Force max component initial, final = 3.68484 5.15623e-11 Final line search alpha, max atom move = 1 5.15623e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93425 | 0.93425 | 0.93425 | 0.0 | 77.35 Neigh | 0.12686 | 0.12686 | 0.12686 | 0.0 | 10.50 Comm | 0.044419 | 0.044419 | 0.044419 | 0.0 | 3.68 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.06 Other | | 0.1014 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 1976064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976064 -829.22426 -829.22426 -1125.2587 1364.1339 -1770.8327 -2969.0774 -829.22426 0 1976100 -829.23601 -829.23601 -291.30882 -888.43579 137.37277 -122.86344 -829.23601 0 1976200 -829.2368 -829.2368 -15.744376 -25.1541 -18.857327 -3.2217004 -829.2368 0 1976300 -829.23682 -829.23682 -1.9039481 3.6050012 -1.0298059 -8.2870396 -829.23682 0 1976400 -829.23682 -829.23682 1.1703185 5.3513469 -0.0093710524 -1.8310205 -829.23682 0 1976500 -829.23682 -829.23682 0.12176998 0.2306369 0.14580299 -0.011129941 -829.23682 0 1976600 -829.23682 -829.23682 -0.1134675 -0.16972228 -0.10892916 -0.061751049 -829.23682 0 1976636 -829.23682 -829.23682 0.038963212 0.066074755 -0.015004768 0.065819649 -829.23682 0 Loop time of 0.882704 on 1 procs for 572 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 = -829.224260365 -829.236819377 -829.236819377 Force two-norm initial, final = 4.48186 0.000110958 Force max component initial, final = 3.4819 7.74551e-05 Final line search alpha, max atom move = 1 7.74551e-05 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63566 | 0.63566 | 0.63566 | 0.0 | 72.01 Neigh | 0.14275 | 0.14275 | 0.14275 | 0.0 | 16.17 Comm | 0.03421 | 0.03421 | 0.03421 | 0.0 | 3.88 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.05 Other | | 0.06948 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59645 ave 59645 max 59645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59645 Ave neighs/atom = 514.181 Neighbor list builds = 156 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1976636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976636 -829.43674 -829.43674 -848.09125 1642.925 -1948.3644 -2238.8343 -829.43674 0 1976700 -829.44397 -829.44397 -17.344818 -73.66054 -39.639016 61.265103 -829.44397 0 1976800 -829.44419 -829.44419 2.1563402 0.48203861 5.356838 0.63014382 -829.44419 0 1976900 -829.44419 -829.44419 4.5159163 -0.75708742 0.63263445 13.672202 -829.44419 0 1977000 -829.44419 -829.44419 -2.2973914 -2.3171771 -1.9240248 -2.6509722 -829.44419 0 1977100 -829.44419 -829.44419 0.21053252 0.0066298221 0.49500497 0.12996277 -829.44419 0 1977200 -829.44419 -829.44419 0.027901582 0.060479299 -0.00072713945 0.023952585 -829.44419 0 1977300 -829.44419 -829.44419 0.0086358757 -0.0076414456 0.021834009 0.011715064 -829.44419 0 1977400 -829.44419 -829.44419 8.5440131e-05 0.0019956426 0.0012089844 -0.0029483066 -829.44419 0 1977500 -829.44419 -829.44419 -1.6368472e-08 9.7083566e-07 -1.7394032e-06 7.1946211e-07 -829.44419 0 1977544 -829.44419 -829.44419 4.7916573e-08 3.8434596e-08 3.9176818e-08 6.6138305e-08 -829.44419 0 Loop time of 1.30666 on 1 procs for 908 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 = -829.436743525 -829.444192498 -829.444192498 Force two-norm initial, final = 4.05575 1.34242e-10 Force max component initial, final = 2.62497 7.75491e-11 Final line search alpha, max atom move = 1 7.75491e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0099 | 1.0099 | 1.0099 | 0.0 | 77.29 Neigh | 0.13653 | 0.13653 | 0.13653 | 0.0 | 10.45 Comm | 0.04849 | 0.04849 | 0.04849 | 0.0 | 3.71 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.06 Other | | 0.1107 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59693 ave 59693 max 59693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59693 Ave neighs/atom = 514.595 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977544 -829.508 -829.508 -266.07672 1910.9934 -1995.5253 -713.69823 -829.508 0 1977600 -829.5093 -829.5093 0.53988076 3.7146901 4.0132237 -6.1082715 -829.5093 0 1977700 -829.50932 -829.50932 -0.73844423 -5.5315677 -1.6864618 5.0026968 -829.50932 0 1977800 -829.50932 -829.50932 -0.33850383 -0.48161917 -0.12759107 -0.40630124 -829.50932 0 1977900 -829.50932 -829.50932 0.0039989625 0.80302597 -0.53515593 -0.25587315 -829.50932 0 1978000 -829.50932 -829.50932 0.013769504 0.10095292 -0.0069971588 -0.052647245 -829.50932 0 1978100 -829.50932 -829.50932 -0.00082122645 -0.018098769 0.0081235517 0.0075115378 -829.50932 0 1978171 -829.50932 -829.50932 -0.00012762092 -0.00086401259 -0.00085880043 0.0013399503 -829.50932 0 Loop time of 0.89531 on 1 procs for 627 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.508003783 -829.509319373 -829.509319373 Force two-norm initial, final = 3.35497 2.19365e-06 Force max component initial, final = 2.33934 1.57084e-06 Final line search alpha, max atom move = 1 1.57084e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71123 | 0.71123 | 0.71123 | 0.0 | 79.44 Neigh | 0.074888 | 0.074888 | 0.074888 | 0.0 | 8.36 Comm | 0.032072 | 0.032072 | 0.032072 | 0.0 | 3.58 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.06 Other | | 0.07651 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 82 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 : 1978171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978171 -829.36326 -829.36326 609.0987 2069.4652 -1872.6527 1630.4837 -829.36326 0 1978200 -829.36697 -829.36697 99.581635 -7.3332908 274.69528 31.382916 -829.36697 0 1978300 -829.36729 -829.36729 22.170988 28.968756 17.425332 20.118875 -829.36729 0 1978400 -829.3673 -829.3673 -3.5893721 -1.2511406 -5.208453 -4.3085227 -829.3673 0 1978500 -829.3673 -829.3673 -0.16911076 -0.75818324 0.12975518 0.12109578 -829.3673 0 1978600 -829.3673 -829.3673 0.065036729 0.089018961 -0.012994264 0.11908549 -829.3673 0 1978700 -829.3673 -829.3673 -0.040444528 -0.042756058 -0.0069999134 -0.071577613 -829.3673 0 1978798 -829.3673 -829.3673 -0.0032489193 0.0067114377 -0.036956705 0.020498509 -829.3673 0 Loop time of 0.933549 on 1 procs for 627 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 = -829.363257438 -829.367297893 -829.367297893 Force two-norm initial, final = 3.83348 6.33392e-05 Force max component initial, final = 2.4259 4.33383e-05 Final line search alpha, max atom move = 1 4.33383e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7073 | 0.7073 | 0.7073 | 0.0 | 75.77 Neigh | 0.11523 | 0.11523 | 0.11523 | 0.0 | 12.34 Comm | 0.034565 | 0.034565 | 0.034565 | 0.0 | 3.70 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.06 Other | | 0.0758 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978798 -828.97229 -828.97229 1648.238 2050.7612 -1573.7432 4467.6961 -828.97229 0 1978800 -828.97425 -828.97425 55.13487 158.92017 692.71812 -686.23368 -828.97425 0 1978900 -828.99702 -828.99702 10.49144 8.5338078 8.2370589 14.703455 -828.99702 0 1979000 -828.99719 -828.99719 6.264292 6.7247898 8.0910858 3.9770005 -828.99719 0 1979100 -828.99719 -828.99719 0.27485245 0.25907286 0.23581729 0.32966721 -828.99719 0 1979200 -828.99719 -828.99719 -0.93387833 -1.3633156 -0.41452006 -1.0237994 -828.99719 0 1979300 -828.99719 -828.99719 0.15735486 0.18232076 0.31096976 -0.021225945 -828.99719 0 1979400 -828.99719 -828.99719 0.059951001 0.13565265 -0.11041068 0.15461104 -828.99719 0 1979500 -828.99719 -828.99719 -0.045328961 -0.030101615 -0.020502109 -0.08538316 -828.99719 0 1979600 -828.99719 -828.99719 0.0032236241 0.0027615588 0.005429735 0.0014795785 -828.99719 0 1979677 -828.99719 -828.99719 -2.0924499e-05 5.4918383e-05 -7.8003263e-05 -3.9688616e-05 -828.99719 0 Loop time of 1.30146 on 1 procs for 879 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 = -828.972294163 -828.997193649 -828.997193649 Force two-norm initial, final = 6.25644 1.88765e-07 Force max component initial, final = 5.23774 9.14937e-08 Final line search alpha, max atom move = 1 9.14937e-08 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98722 | 0.98722 | 0.98722 | 0.0 | 75.85 Neigh | 0.15859 | 0.15859 | 0.15859 | 0.0 | 12.19 Comm | 0.048352 | 0.048352 | 0.048352 | 0.0 | 3.72 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.06 Other | | 0.1064 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 174 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979677 -828.37905 -828.37905 2581.8348 1788.9881 -1183.2277 7139.744 -828.37905 0 1979700 -828.43236 -828.43236 -756.98243 -79.17864 -1414.3975 -777.37118 -828.43236 0 1979800 -828.43781 -828.43781 16.001767 -158.61852 234.16417 -27.540349 -828.43781 0 1979900 -828.43801 -828.43801 -14.679683 -5.4136465 -26.924014 -11.701388 -828.43801 0 1980000 -828.43802 -828.43802 0.41493043 -0.38134336 0.76889655 0.8572381 -828.43802 0 1980100 -828.43802 -828.43802 -1.2495563 -1.1409447 -1.3294715 -1.2782527 -828.43802 0 1980200 -828.43802 -828.43802 -0.23860085 -0.58055961 -0.10179549 -0.033447445 -828.43802 0 1980300 -828.43802 -828.43802 0.010004075 0.0067559928 0.012230915 0.011025316 -828.43802 0 1980400 -828.43802 -828.43802 -7.907689e-07 -0.00045709893 0.00043781212 1.6914503e-05 -828.43802 0 1980500 -828.43802 -828.43802 1.3536328e-07 2.7224032e-08 1.6030656e-07 2.1855924e-07 -828.43802 0 1980545 -828.43802 -828.43802 -2.3551431e-08 -2.0805788e-08 -1.8473072e-08 -3.1375433e-08 -828.43802 0 Loop time of 1.31041 on 1 procs for 868 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 = -828.379050311 -828.43802354 -828.43802354 Force two-norm initial, final = 9.09718 5.97044e-11 Force max component initial, final = 8.37265 3.67889e-11 Final line search alpha, max atom move = 1 3.67889e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97357 | 0.97357 | 0.97357 | 0.0 | 74.30 Neigh | 0.18152 | 0.18152 | 0.18152 | 0.0 | 13.85 Comm | 0.049167 | 0.049167 | 0.049167 | 0.0 | 3.75 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.06 Other | | 0.1052 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 200 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980545 -827.67749 -827.67749 3213.4084 1351.7278 -799.76494 9088.2625 -827.67749 0 1980600 -827.76307 -827.76307 15.791195 97.932123 23.532937 -74.091474 -827.76307 0 1980700 -827.76646 -827.76646 8.275474 21.254028 4.7095864 -1.137192 -827.76646 0 1980800 -827.7665 -827.7665 -2.9193658 -11.151783 -0.47806917 2.8717549 -827.7665 0 1980900 -827.76651 -827.76651 -0.060792017 0.048232956 0.040772483 -0.27138149 -827.76651 0 1981000 -827.76651 -827.76651 -0.010107884 -0.012533452 -0.10331181 0.085521609 -827.76651 0 1981099 -827.76651 -827.76651 0.0041761664 0.002943029 0.016357619 -0.0067721492 -827.76651 0 Loop time of 0.869673 on 1 procs for 554 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 = -827.67748907 -827.766509746 -827.766509746 Force two-norm initial, final = 11.2671 2.93337e-05 Force max component initial, final = 10.6623 1.92024e-05 Final line search alpha, max atom move = 1 1.92024e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6212 | 0.6212 | 0.6212 | 0.0 | 71.43 Neigh | 0.14707 | 0.14707 | 0.14707 | 0.0 | 16.91 Comm | 0.033419 | 0.033419 | 0.033419 | 0.0 | 3.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.06 Other | | 0.06739 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 162 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 : 1981099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981099 -826.95612 -826.95612 3461.4356 882.89347 -488.20273 9989.6162 -826.95612 0 1981100 -826.96177 -826.96177 -2154.2012 -2384.4527 -2673.6609 -1404.4901 -826.96177 0 1981200 -827.0592 -827.0592 -0.21548302 -18.812517 43.663986 -25.497919 -827.0592 0 1981300 -827.05942 -827.05942 -9.7175183 -15.782995 -27.174409 13.804848 -827.05942 0 1981400 -827.05943 -827.05943 4.3643596 9.3694838 2.8961283 0.82746655 -827.05943 0 1981500 -827.05944 -827.05944 -0.16601515 -1.5026918 0.40440391 0.60024245 -827.05944 0 1981600 -827.05944 -827.05944 0.30748041 0.14566791 0.22718877 0.54958456 -827.05944 0 1981700 -827.05944 -827.05944 -0.0056724876 0.028924311 -0.06820779 0.022266017 -827.05944 0 1981800 -827.05944 -827.05944 -0.00094889868 0.00074030027 -0.0051996401 0.0016126438 -827.05944 0 1981900 -827.05944 -827.05944 -7.2001309e-08 6.4250549e-07 4.6708266e-08 -9.0521769e-07 -827.05944 0 1982000 -827.05944 -827.05944 2.2166356e-09 1.644593e-07 -4.8311541e-08 -1.0949785e-07 -827.05944 0 1982100 -827.05944 -827.05944 1.8575334e-08 -4.1334194e-08 3.9495098e-08 5.7565097e-08 -827.05944 0 1982139 -827.05944 -827.05944 -1.5081309e-08 1.5751722e-11 9.4496216e-08 -1.3975589e-07 -827.05944 0 Loop time of 1.51762 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.956122821 -827.059435631 -827.059435631 Force two-norm initial, final = 12.2664 2.05798e-10 Force max component initial, final = 11.7264 1.64037e-10 Final line search alpha, max atom move = 1 1.64037e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1612 | 1.1612 | 1.1612 | 0.0 | 76.52 Neigh | 0.17359 | 0.17359 | 0.17359 | 0.0 | 11.44 Comm | 0.05592 | 0.05592 | 0.05592 | 0.0 | 3.68 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.06 Other | | 0.1258 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 191 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982139 -826.27226 -826.27226 3348.0186 370.98277 -284.30194 9957.375 -826.27226 0 1982200 -826.36986 -826.36986 53.286426 -56.785313 144.3943 72.25029 -826.36986 0 1982300 -826.37325 -826.37325 -118.7414 -81.196197 -224.64769 -50.380311 -826.37325 0 1982400 -826.37334 -826.37334 -6.257647 6.3136481 -21.501469 -3.5851197 -826.37334 0 1982500 -826.37334 -826.37334 -0.00026816551 -1.8219908 -0.78657011 2.6077564 -826.37334 0 1982600 -826.37334 -826.37334 0.073968032 -0.053872248 0.10473808 0.17103827 -826.37334 0 1982700 -826.37334 -826.37334 0.012056083 0.0034611762 0.017124831 0.01558224 -826.37334 0 1982800 -826.37334 -826.37334 0.0040809779 0.0071502796 -0.0011284701 0.0062211242 -826.37334 0 1982900 -826.37334 -826.37334 -2.2919846e-05 0.0012650615 0.0011692442 -0.0025030653 -826.37334 0 1983000 -826.37334 -826.37334 -2.3660112e-07 -6.5794363e-07 -4.2839019e-07 3.7653045e-07 -826.37334 0 1983020 -826.37334 -826.37334 2.6604981e-08 6.0735721e-08 2.5505886e-08 -6.426665e-09 -826.37334 0 Loop time of 1.3119 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.272259554 -826.373341254 -826.373341254 Force two-norm initial, final = 12.1795 8.32375e-11 Force max component initial, final = 11.6959 7.13938e-11 Final line search alpha, max atom move = 1 7.13938e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98465 | 0.98465 | 0.98465 | 0.0 | 75.06 Neigh | 0.17044 | 0.17044 | 0.17044 | 0.0 | 12.99 Comm | 0.049075 | 0.049075 | 0.049075 | 0.0 | 3.74 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.06 Other | | 0.1068 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 Neighbor list builds = 186 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983020 -825.65106 -825.65106 3117.3452 39.583689 -131.94387 9444.3957 -825.65106 0 1983100 -825.73944 -825.73944 34.098168 460.12911 13.142324 -370.97693 -825.73944 0 1983200 -825.74055 -825.74055 -10.12703 -3.5239691 -7.4800531 -19.377067 -825.74055 0 1983300 -825.74058 -825.74058 0.49125641 -0.92854088 -0.26746113 2.6697712 -825.74058 0 1983400 -825.74059 -825.74059 0.80950382 1.6429057 3.3116966 -2.5260908 -825.74059 0 1983500 -825.74059 -825.74059 1.9545023 0.78082211 2.2123014 2.8703835 -825.74059 0 1983600 -825.74059 -825.74059 -0.0013449594 0.0026373424 0.016244608 -0.022916828 -825.74059 0 1983700 -825.74059 -825.74059 2.2251061e-05 -0.00010176723 0.00021758838 -4.906797e-05 -825.74059 0 1983800 -825.74059 -825.74059 3.8501682e-07 3.5044323e-07 3.9530096e-07 4.0930626e-07 -825.74059 0 1983839 -825.74059 -825.74059 -2.8022675e-07 -4.3166451e-07 -2.6856073e-08 -3.8215966e-07 -825.74059 0 Loop time of 1.27607 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.651055379 -825.740586887 -825.740586887 Force two-norm initial, final = 11.5335 6.83361e-10 Force max component initial, final = 11.1004 5.07724e-10 Final line search alpha, max atom move = 1 5.07724e-10 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91794 | 0.91794 | 0.91794 | 0.0 | 71.93 Neigh | 0.20731 | 0.20731 | 0.20731 | 0.0 | 16.25 Comm | 0.049366 | 0.049366 | 0.049366 | 0.0 | 3.87 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.05 Other | | 0.1006 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 227 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983839 -825.10317 -825.10317 2832.9464 -91.337133 -54.503385 8644.6797 -825.10317 0 1983900 -825.17509 -825.17509 49.85357 36.775813 14.850393 97.934506 -825.17509 0 1984000 -825.17725 -825.17725 18.595207 13.716612 24.490088 17.578921 -825.17725 0 1984100 -825.17739 -825.17739 -2.2469897 -4.296697 6.7367437 -9.1810157 -825.17739 0 1984200 -825.17739 -825.17739 -1.4644065 -5.4876589 -9.2132166 10.307656 -825.17739 0 1984300 -825.17739 -825.17739 1.2081565 -0.24073843 1.4879827 2.3772252 -825.17739 0 1984400 -825.17739 -825.17739 0.20355632 0.28102959 0.089401917 0.24023745 -825.17739 0 1984500 -825.17739 -825.17739 0.059972313 -0.042798641 0.1166173 0.10609828 -825.17739 0 1984600 -825.17739 -825.17739 0.00023400334 0.0014986529 -0.003373658 0.002577015 -825.17739 0 1984621 -825.17739 -825.17739 -0.00020963993 0.00022946145 -0.00059315898 -0.00026522226 -825.17739 0 Loop time of 1.20094 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.103166872 -825.177393948 -825.177393948 Force two-norm initial, final = 10.5472 8.93417e-07 Force max component initial, final = 10.1667 6.97961e-07 Final line search alpha, max atom move = 1 6.97961e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86855 | 0.86855 | 0.86855 | 0.0 | 72.32 Neigh | 0.18823 | 0.18823 | 0.18823 | 0.0 | 15.67 Comm | 0.046599 | 0.046599 | 0.046599 | 0.0 | 3.88 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.06 Other | | 0.09671 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984621 -824.63144 -824.63144 2469.5748 -236.08703 -19.31543 7664.1269 -824.63144 0 1984700 -824.68878 -824.68878 225.81248 445.83521 -188.20493 419.80715 -824.68878 0 1984800 -824.68946 -824.68946 -20.292478 -27.986716 -44.649038 11.75832 -824.68946 0 1984900 -824.68947 -824.68947 0.15071177 -0.014361049 -2.0218336 2.48833 -824.68947 0 1985000 -824.68947 -824.68947 -4.2394124 -6.8772691 1.9429203 -7.7838885 -824.68947 0 1985100 -824.68947 -824.68947 -0.029100445 0.10468309 0.62956262 -0.82154704 -824.68947 0 1985200 -824.68947 -824.68947 -0.058244506 0.19309223 -0.37094485 0.0031191019 -824.68947 0 1985300 -824.68947 -824.68947 0.01702098 -0.005024653 0.0014963355 0.054591258 -824.68947 0 1985400 -824.68947 -824.68947 4.8715929e-06 4.702809e-06 5.3343712e-06 4.5775986e-06 -824.68947 0 1985500 -824.68947 -824.68947 -2.890214e-08 -3.5975604e-08 -3.3212581e-09 -4.7409557e-08 -824.68947 0 1985518 -824.68947 -824.68947 2.5766705e-09 -4.7806498e-09 -3.6929406e-09 1.6203602e-08 -824.68947 0 Loop time of 1.30369 on 1 procs for 897 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 = -824.631435749 -824.689474653 -824.689474653 Force two-norm initial, final = 9.347 2.59936e-11 Force max component initial, final = 9.01883 1.90675e-11 Final line search alpha, max atom move = 1 1.90675e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99573 | 0.99573 | 0.99573 | 0.0 | 76.38 Neigh | 0.14992 | 0.14992 | 0.14992 | 0.0 | 11.50 Comm | 0.048667 | 0.048667 | 0.048667 | 0.0 | 3.73 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.06 Other | | 0.1085 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59460 ave 59460 max 59460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59460 Ave neighs/atom = 512.586 Neighbor list builds = 166 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 : 1985518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985518 -824.23296 -824.23296 2068.4581 -331.5639 5.6385589 6531.2996 -824.23296 0 1985600 -824.27507 -824.27507 -59.861302 34.580291 -211.18846 -2.9757386 -824.27507 0 1985700 -824.27582 -824.27582 -13.163936 -16.613079 -3.991717 -18.887011 -824.27582 0 1985800 -824.27583 -824.27583 -12.093667 -23.519169 3.322595 -16.084426 -824.27583 0 1985900 -824.27583 -824.27583 -1.0107483 -5.3006794 -1.2935873 3.5620219 -824.27583 0 1986000 -824.27583 -824.27583 0.084851256 0.12239561 0.014678543 0.11747961 -824.27583 0 1986100 -824.27583 -824.27583 0.0065212293 0.0051443343 0.0049814313 0.0094379224 -824.27583 0 1986200 -824.27583 -824.27583 0.0022210306 0.0015005559 0.0033994666 0.0017630691 -824.27583 0 1986277 -824.27583 -824.27583 -3.6926333e-06 -3.2958087e-06 -3.1358909e-06 -4.6462004e-06 -824.27583 0 Loop time of 1.14651 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 = -824.232962995 -824.275834769 -824.275834769 Force two-norm initial, final = 7.97183 1.0445e-08 Force max component initial, final = 7.68986 5.47036e-09 Final line search alpha, max atom move = 1 5.47036e-09 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85168 | 0.85168 | 0.85168 | 0.0 | 74.28 Neigh | 0.1584 | 0.1584 | 0.1584 | 0.0 | 13.82 Comm | 0.043638 | 0.043638 | 0.043638 | 0.0 | 3.81 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.06 Other | | 0.09198 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59452 ave 59452 max 59452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59452 Ave neighs/atom = 512.517 Neighbor list builds = 174 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986277 -823.90297 -823.90297 1709.2778 -346.82968 21.326584 5453.3364 -823.90297 0 1986300 -823.93038 -823.93038 -114.08477 -41.718021 200.91342 -501.44971 -823.93038 0 1986400 -823.93306 -823.93306 61.848918 211.773 -37.99352 11.767272 -823.93306 0 1986500 -823.93316 -823.93316 -2.3764819 -6.0648828 -5.777299 4.712736 -823.93316 0 1986600 -823.93316 -823.93316 -4.8783983 -3.0715194 -8.8853234 -2.6783522 -823.93316 0 1986700 -823.93317 -823.93317 3.455555 -0.012737583 2.979518 7.3998847 -823.93317 0 1986800 -823.93317 -823.93317 -0.15984798 -0.10578958 -0.19387684 -0.17987753 -823.93317 0 1986900 -823.93317 -823.93317 -0.00098813209 0.0017677182 -0.0061038038 0.0013716893 -823.93317 0 1987000 -823.93317 -823.93317 8.5047183e-05 8.6605927e-05 8.2003958e-05 8.6531666e-05 -823.93317 0 1987100 -823.93317 -823.93317 -3.015062e-08 -2.1924358e-08 -3.4984873e-08 -3.3542628e-08 -823.93317 0 1987104 -823.93317 -823.93317 -6.0987017e-09 -7.1052605e-09 -7.4143586e-09 -3.7764861e-09 -823.93317 0 Loop time of 1.2683 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.902972403 -823.933165906 -823.933165906 Force two-norm initial, final = 6.65868 5.38765e-11 Force max component initial, final = 6.42366 1.04905e-11 Final line search alpha, max atom move = 1 1.04905e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91809 | 0.91809 | 0.91809 | 0.0 | 72.39 Neigh | 0.2 | 0.2 | 0.2 | 0.0 | 15.77 Comm | 0.048965 | 0.048965 | 0.048965 | 0.0 | 3.86 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.06 Other | | 0.1003 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59436 ave 59436 max 59436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59436 Ave neighs/atom = 512.379 Neighbor list builds = 222 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1987104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987104 -823.63815 -823.63815 1338.8687 -370.17164 4.0884139 4382.6893 -823.63815 0 1987200 -823.65785 -823.65785 -21.010803 -36.633927 -17.556127 -8.8423548 -823.65785 0 1987300 -823.65795 -823.65795 7.0616666 8.7016925 5.9321485 6.5511587 -823.65795 0 1987400 -823.65796 -823.65796 -10.753257 -13.770298 -8.981418 -9.5080564 -823.65796 0 1987500 -823.65796 -823.65796 -0.48245069 -0.50515945 -0.42791233 -0.5142803 -823.65796 0 1987600 -823.65796 -823.65796 0.023135344 0.03143418 0.14421848 -0.10624663 -823.65796 0 1987700 -823.65796 -823.65796 -0.0070858815 0.077243041 -0.052026868 -0.046473817 -823.65796 0 1987800 -823.65796 -823.65796 -0.0078551819 0.01570591 -0.014662301 -0.024609155 -823.65796 0 1987900 -823.65796 -823.65796 4.299443e-05 0.00015745286 -0.00034441337 0.00031594379 -823.65796 0 1988000 -823.65796 -823.65796 3.3196768e-05 2.9855857e-05 6.8721699e-05 1.0127491e-06 -823.65796 0 1988033 -823.65796 -823.65796 -3.0296962e-08 -8.1760369e-07 1.6431863e-06 -9.1647345e-07 -823.65796 0 Loop time of 1.34817 on 1 procs for 929 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 = -823.638149982 -823.657960031 -823.657960031 Force two-norm initial, final = 5.35872 2.64493e-09 Force max component initial, final = 5.16457 1.93689e-09 Final line search alpha, max atom move = 1 1.93689e-09 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0316 | 1.0316 | 1.0316 | 0.0 | 76.52 Neigh | 0.15312 | 0.15312 | 0.15312 | 0.0 | 11.36 Comm | 0.050102 | 0.050102 | 0.050102 | 0.0 | 3.72 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.06 Other | | 0.1124 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59388 ave 59388 max 59388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59388 Ave neighs/atom = 511.966 Neighbor list builds = 170 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 : 1988033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988033 -823.43446 -823.43446 1045.229 -265.28718 16.158907 3384.8152 -823.43446 0 1988100 -823.44604 -823.44604 23.763873 -6.2413177 111.58275 -34.049817 -823.44604 0 1988200 -823.4464 -823.4464 -23.034916 -37.534576 -6.235457 -25.334714 -823.4464 0 1988300 -823.4464 -823.4464 -4.9001535 -5.1345787 -4.7991693 -4.7667125 -823.4464 0 1988400 -823.44641 -823.44641 -0.029157318 -0.17868391 -0.17698946 0.26820142 -823.44641 0 1988500 -823.44641 -823.44641 0.11991531 0.070102124 0.16939593 0.12024788 -823.44641 0 1988533 -823.44641 -823.44641 -0.0030343732 -0.0082603581 -0.003001431 0.0021586695 -823.44641 0 Loop time of 0.820653 on 1 procs for 500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.434461993 -823.446405575 -823.446405575 Force two-norm initial, final = 4.13529 2.99207e-05 Force max component initial, final = 3.98996 9.73987e-06 Final line search alpha, max atom move = 1 9.73987e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55682 | 0.55682 | 0.55682 | 0.0 | 67.85 Neigh | 0.13809 | 0.13809 | 0.13809 | 0.0 | 16.83 Comm | 0.030689 | 0.030689 | 0.030689 | 0.0 | 3.74 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.05 Other | | 0.09457 | | | 11.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59346 ave 59346 max 59346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59346 Ave neighs/atom = 511.603 Neighbor list builds = 152 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1988533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988533 -823.28908 -823.28908 723.62334 -214.26264 1.8555365 2383.2771 -823.28908 0 1988600 -823.29503 -823.29503 -36.258009 -162.53035 -11.987451 65.743771 -823.29503 0 1988700 -823.29517 -823.29517 -19.680044 -14.036265 -31.963081 -13.040786 -823.29517 0 1988800 -823.29518 -823.29518 -2.4282468 -3.1317816 6.7957161 -10.948675 -823.29518 0 1988900 -823.29518 -823.29518 -0.019836279 0.17640288 -0.4041781 0.16826639 -823.29518 0 1989000 -823.29518 -823.29518 0.22259719 -0.012294219 -0.08833208 0.76841786 -823.29518 0 1989100 -823.29518 -823.29518 0.10829504 0.016205552 0.1049903 0.20368927 -823.29518 0 1989200 -823.29518 -823.29518 0.12214339 0.18617934 0.07479422 0.10545661 -823.29518 0 1989300 -823.29518 -823.29518 -0.010739912 -0.0058679534 -0.015732868 -0.010618914 -823.29518 0 1989400 -823.29518 -823.29518 -2.509054e-05 -0.00025847326 0.00013275508 5.0446565e-05 -823.29518 0 1989500 -823.29518 -823.29518 -4.1302416e-07 -1.802883e-06 -1.6967725e-06 2.2605831e-06 -823.29518 0 1989600 -823.29518 -823.29518 -9.6624726e-09 -4.9261111e-10 -6.6605721e-08 3.8110914e-08 -823.29518 0 1989637 -823.29518 -823.29518 6.7246989e-09 -2.5339146e-08 -1.8724091e-09 4.7385651e-08 -823.29518 0 Loop time of 1.5365 on 1 procs for 1104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.289081763 -823.295177861 -823.295177861 Force two-norm initial, final = 2.91562 6.83478e-11 Force max component initial, final = 2.81009 5.58721e-11 Final line search alpha, max atom move = 1 5.58721e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 79.80 Neigh | 0.12072 | 0.12072 | 0.12072 | 0.0 | 7.86 Comm | 0.055306 | 0.055306 | 0.055306 | 0.0 | 3.60 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1331 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59366 ave 59366 max 59366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59366 Ave neighs/atom = 511.776 Neighbor list builds = 134 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 : 1989637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989637 -823.20037 -823.20037 433.18274 -152.63906 7.8201015 1444.3672 -823.20037 0 1989700 -823.2026 -823.2026 -7.1807291 -10.896406 -2.6273372 -8.0184439 -823.2026 0 1989800 -823.20267 -823.20267 4.4476257 6.3213497 2.1075079 4.9140196 -823.20267 0 1989900 -823.20267 -823.20267 1.9246071 2.404107 2.9730136 0.39670059 -823.20267 0 1990000 -823.20267 -823.20267 -3.119862 -3.2831458 -4.5525357 -1.5239046 -823.20267 0 1990100 -823.20267 -823.20267 0.13661653 0.16111592 0.044978979 0.20375469 -823.20267 0 1990200 -823.20267 -823.20267 0.050039357 -0.02465282 0.059107526 0.11566337 -823.20267 0 1990300 -823.20267 -823.20267 0.0029527963 0.005214174 0.0020250554 0.0016191596 -823.20267 0 1990400 -823.20267 -823.20267 0.00010197363 8.083163e-05 0.00012312461 0.00010196465 -823.20267 0 1990493 -823.20267 -823.20267 -1.5460915e-08 -2.9400528e-08 -2.3339648e-08 6.3574302e-09 -823.20267 0 Loop time of 1.17957 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.200372531 -823.202667531 -823.202667531 Force two-norm initial, final = 1.7701 8.09552e-11 Force max component initial, final = 1.70335 3.46764e-11 Final line search alpha, max atom move = 1 3.46764e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95027 | 0.95027 | 0.95027 | 0.0 | 80.56 Neigh | 0.081484 | 0.081484 | 0.081484 | 0.0 | 6.91 Comm | 0.04266 | 0.04266 | 0.04266 | 0.0 | 3.62 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.06 Other | | 0.1043 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59366 ave 59366 max 59366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59366 Ave neighs/atom = 511.776 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 : 1990493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990493 -823.16629 -823.16629 184.5241 -4.2128478 -15.947498 573.73265 -823.16629 0 1990500 -823.16651 -823.16651 14.012198 24.019495 19.254604 -1.2375037 -823.16651 0 1990600 -823.16665 -823.16665 -0.076054186 -2.0207922 -3.1368572 4.9294868 -823.16665 0 1990700 -823.16665 -823.16665 -0.27913539 0.38163217 0.59426015 -1.8132985 -823.16665 0 1990800 -823.16665 -823.16665 -1.5960947 -1.8870868 -2.0048133 -0.896384 -823.16665 0 1990900 -823.16665 -823.16665 0.03918189 -0.016113915 0.054092899 0.079566684 -823.16665 0 1991000 -823.16665 -823.16665 0.027841974 0.0045436633 0.05335405 0.025628209 -823.16665 0 1991073 -823.16665 -823.16665 5.8205576e-05 -9.642997e-06 0.00010403941 8.0220313e-05 -823.16665 0 Loop time of 0.797952 on 1 procs for 580 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 = -823.166292747 -823.166648354 -823.166648354 Force two-norm initial, final = 0.698563 1.78447e-07 Force max component initial, final = 0.676681 1.22714e-07 Final line search alpha, max atom move = 1 1.22714e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6363 | 0.6363 | 0.6363 | 0.0 | 79.74 Neigh | 0.060996 | 0.060996 | 0.060996 | 0.0 | 7.64 Comm | 0.029349 | 0.029349 | 0.029349 | 0.0 | 3.68 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.06 Other | | 0.0707 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59355 ave 59355 max 59355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59355 Ave neighs/atom = 511.681 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991073 -823.18671 -823.18671 -106.94221 15.749356 -16.568092 -320.00789 -823.18671 0 1991100 -823.18682 -823.18682 0.46012448 5.0321031 2.4417345 -6.0934642 -823.18682 0 1991200 -823.18682 -823.18682 1.2681747 0.18182114 0.77497034 2.8477327 -823.18682 0 1991300 -823.18683 -823.18683 -0.069060421 -0.30075254 -0.1728039 0.26637518 -823.18683 0 1991400 -823.18683 -823.18683 0.14819092 0.053779562 0.18754762 0.20324557 -823.18683 0 1991500 -823.18683 -823.18683 -0.046185066 -0.19082917 0.044290153 0.0079838206 -823.18683 0 1991600 -823.18683 -823.18683 0.0013483052 0.0027164736 0.0010137009 0.00031474099 -823.18683 0 1991607 -823.18683 -823.18683 -7.7368383e-05 0.0048881076 0.0053916303 -0.010511843 -823.18683 0 Loop time of 0.71507 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 = -823.186713602 -823.186825139 -823.186825139 Force two-norm initial, final = 0.390209 1.53512e-05 Force max component initial, final = 0.377447 1.23986e-05 Final line search alpha, max atom move = 1 1.23986e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5867 | 0.5867 | 0.5867 | 0.0 | 82.05 Neigh | 0.038139 | 0.038139 | 0.038139 | 0.0 | 5.33 Comm | 0.025486 | 0.025486 | 0.025486 | 0.0 | 3.56 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.06 Other | | 0.06419 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59363 ave 59363 max 59363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59363 Ave neighs/atom = 511.75 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 : 1991607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991607 -823.26138 -823.26138 -351.63758 107.83557 -13.776388 -1148.9719 -823.26138 0 1991700 -823.2629 -823.2629 -2.5972774 -14.047001 -0.56527528 6.820444 -823.2629 0 1991800 -823.26291 -823.26291 0.46142794 1.912839 -1.2171287 0.6885735 -823.26291 0 1991900 -823.26291 -823.26291 -0.21668999 1.5968269 -5.3159961 3.0690992 -823.26291 0 1992000 -823.26291 -823.26291 -0.027649912 -0.022332956 -0.066881143 0.0062643621 -823.26291 0 1992100 -823.26291 -823.26291 -0.041078957 -0.18165745 0.017985072 0.040435507 -823.26291 0 1992200 -823.26291 -823.26291 -0.015321599 -0.058108672 -0.0065191472 0.018663024 -823.26291 0 1992300 -823.26291 -823.26291 0.034838376 0.091660117 -0.025031739 0.03788675 -823.26291 0 1992314 -823.26291 -823.26291 0.0012725434 0.0033209854 -0.012239423 0.012736068 -823.26291 0 Loop time of 0.986515 on 1 procs for 707 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 = -823.261378205 -823.262910601 -823.262910601 Force two-norm initial, final = 1.40647 3.37037e-05 Force max component initial, final = 1.35517 1.50216e-05 Final line search alpha, max atom move = 1 1.50216e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77629 | 0.77629 | 0.77629 | 0.0 | 78.69 Neigh | 0.087683 | 0.087683 | 0.087683 | 0.0 | 8.89 Comm | 0.036162 | 0.036162 | 0.036162 | 0.0 | 3.67 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.06 Other | | 0.08565 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59395 ave 59395 max 59395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59395 Ave neighs/atom = 512.026 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 : 1992314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992314 -823.39242 -823.39242 -623.11802 158.99632 -37.536281 -1990.8141 -823.39242 0 1992400 -823.397 -823.397 30.165431 57.954618 31.130679 1.4109969 -823.397 0 1992500 -823.39707 -823.39707 -1.1571844 3.1670297 -1.4296533 -5.2089295 -823.39707 0 1992600 -823.39707 -823.39707 0.14792575 0.20645376 0.09818776 0.13913573 -823.39707 0 1992700 -823.39707 -823.39707 1.6978597 2.3313548 1.4258091 1.3364152 -823.39707 0 1992800 -823.39707 -823.39707 -0.022645411 -0.015478564 -0.029555798 -0.022901872 -823.39707 0 1992900 -823.39707 -823.39707 -0.0057654231 -0.0058499915 -0.0059182756 -0.0055280022 -823.39707 0 1993000 -823.39707 -823.39707 -0.0049906357 -0.0061701138 -0.0065919958 -0.0022097975 -823.39707 0 1993100 -823.39707 -823.39707 -1.739503e-07 -5.708203e-06 3.9427285e-06 1.2436236e-06 -823.39707 0 1993142 -823.39707 -823.39707 -3.3275944e-08 -4.2100943e-08 -3.9597422e-08 -1.8129466e-08 -823.39707 0 Loop time of 1.17312 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.392424751 -823.397071161 -823.397071161 Force two-norm initial, final = 2.43359 8.94249e-11 Force max component initial, final = 2.34786 4.96428e-11 Final line search alpha, max atom move = 1 4.96428e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90992 | 0.90992 | 0.90992 | 0.0 | 77.56 Neigh | 0.11877 | 0.11877 | 0.11877 | 0.0 | 10.12 Comm | 0.043501 | 0.043501 | 0.043501 | 0.0 | 3.71 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.06 Other | | 0.1001 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59367 ave 59367 max 59367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59367 Ave neighs/atom = 511.784 Neighbor list builds = 132 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 : 1993142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993142 -823.58166 -823.58166 -876.42433 217.75771 -13.882643 -2833.148 -823.58166 0 1993200 -823.59082 -823.59082 -3.5595443 -31.953404 -20.056207 41.330978 -823.59082 0 1993300 -823.59113 -823.59113 8.4677597 2.2795056 17.527216 5.5965575 -823.59113 0 1993400 -823.59114 -823.59114 -0.74644387 -4.8109061 7.5132312 -4.9416567 -823.59114 0 1993500 -823.59114 -823.59114 0.48278832 0.019239327 0.3702234 1.0589022 -823.59114 0 1993600 -823.59114 -823.59114 0.17543348 0.083888365 0.34517633 0.097235734 -823.59114 0 1993700 -823.59114 -823.59114 0.0012316903 0.001635912 -0.0024898325 0.0045489914 -823.59114 0 1993800 -823.59114 -823.59114 0.00012391708 -0.00011218915 0.00016947836 0.00031446203 -823.59114 0 1993900 -823.59114 -823.59114 -1.1758977e-05 2.0877176e-05 -7.1714092e-05 1.5559986e-05 -823.59114 0 1994000 -823.59114 -823.59114 2.2244416e-08 7.0478737e-08 -4.662962e-09 9.1747222e-10 -823.59114 0 1994100 -823.59114 -823.59114 -3.1242582e-09 -3.2000796e-09 6.8657459e-10 -6.8592695e-09 -823.59114 0 1994101 -823.59114 -823.59114 6.7476438e-09 5.5744357e-09 6.054021e-09 8.6144748e-09 -823.59114 0 Loop time of 1.3556 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.581658719 -823.591140808 -823.591140808 Force two-norm initial, final = 3.46042 1.6947e-11 Force max component initial, final = 3.34071 1.01577e-11 Final line search alpha, max atom move = 1 1.01577e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 77.85 Neigh | 0.13264 | 0.13264 | 0.13264 | 0.0 | 9.78 Comm | 0.049938 | 0.049938 | 0.049938 | 0.0 | 3.68 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.1167 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994101 -823.83153 -823.83153 -1136.1281 261.0275 -19.5017 -3649.9102 -823.83153 0 1994200 -823.8474 -823.8474 48.575079 32.671104 105.09262 7.9615117 -823.8474 0 1994300 -823.8476 -823.8476 -7.2553178 8.9693876 -1.6634633 -29.071878 -823.8476 0 1994400 -823.8476 -823.8476 -1.6919707 -3.3069668 -0.28570338 -1.4832418 -823.8476 0 1994500 -823.84761 -823.84761 0.03839126 0.081527888 -0.049008474 0.082654368 -823.84761 0 1994600 -823.84761 -823.84761 0.021791907 0.0079687527 0.03035665 0.027050318 -823.84761 0 1994700 -823.84761 -823.84761 0.0013993355 0.0015358878 0.0020138042 0.0006483144 -823.84761 0 1994800 -823.84761 -823.84761 9.9808685e-05 0.00017127814 2.885634e-05 9.9291577e-05 -823.84761 0 1994900 -823.84761 -823.84761 3.7290704e-09 4.0766896e-07 -5.9479307e-07 1.9831132e-07 -823.84761 0 1994943 -823.84761 -823.84761 2.4246864e-08 -9.0902532e-09 1.4204172e-07 -6.0210877e-08 -823.84761 0 Loop time of 1.26605 on 1 procs for 842 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 = -823.831529847 -823.847605068 -823.847605068 Force two-norm initial, final = 4.45696 1.87796e-10 Force max component initial, final = 4.30277 1.67403e-10 Final line search alpha, max atom move = 1 1.67403e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9276 | 0.9276 | 0.9276 | 0.0 | 73.27 Neigh | 0.1863 | 0.1863 | 0.1863 | 0.0 | 14.71 Comm | 0.048816 | 0.048816 | 0.048816 | 0.0 | 3.86 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.1024 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59359 ave 59359 max 59359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59359 Ave neighs/atom = 511.716 Neighbor list builds = 208 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994943 -824.1458 -824.1458 -1381.7622 299.98912 2.7758967 -4448.0517 -824.1458 0 1995000 -824.1692 -824.1692 186.53825 125.9886 73.766955 359.8592 -824.1692 0 1995100 -824.17023 -824.17023 -2.9500827 10.504519 -2.0490141 -17.305754 -824.17023 0 1995200 -824.17025 -824.17025 2.6832649 2.991758 3.8123031 1.2457337 -824.17025 0 1995300 -824.17025 -824.17025 -0.39680987 -0.41767342 -0.047994402 -0.72476178 -824.17025 0 1995400 -824.17025 -824.17025 0.13429113 -0.22629936 0.14178463 0.4873881 -824.17025 0 1995500 -824.17025 -824.17025 -0.092301239 -0.10625181 0.054339222 -0.22499113 -824.17025 0 1995600 -824.17025 -824.17025 0.0070701384 0.019205132 -0.0024163538 0.0044216367 -824.17025 0 1995700 -824.17025 -824.17025 0.043854978 0.053364582 0.030947136 0.047253216 -824.17025 0 1995800 -824.17025 -824.17025 -1.9670247e-05 -3.9883967e-05 -1.0001648e-05 -9.1251269e-06 -824.17025 0 1995900 -824.17025 -824.17025 1.8816731e-07 2.4482188e-07 2.1126368e-07 1.0841636e-07 -824.17025 0 1995950 -824.17025 -824.17025 4.9839845e-08 -1.5494739e-09 1.1507107e-07 3.5997942e-08 -824.17025 0 Loop time of 1.43856 on 1 procs for 1007 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 = -824.145795521 -824.170247563 -824.170247563 Force two-norm initial, final = 5.43145 1.42598e-10 Force max component initial, final = 5.24207 1.35567e-10 Final line search alpha, max atom move = 1 1.35567e-10 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1066 | 1.1066 | 1.1066 | 0.0 | 76.92 Neigh | 0.15556 | 0.15556 | 0.15556 | 0.0 | 10.81 Comm | 0.053724 | 0.053724 | 0.053724 | 0.0 | 3.73 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.06 Other | | 0.1217 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59375 ave 59375 max 59375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59375 Ave neighs/atom = 511.853 Neighbor list builds = 174 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 : 1995950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995950 -824.52831 -824.52831 -1652.3901 286.5243 -3.1076021 -5240.5869 -824.52831 0 1996000 -824.56132 -824.56132 -7.6949232 206.70482 -116.57995 -113.20965 -824.56132 0 1996100 -824.56299 -824.56299 31.080658 11.447589 32.205937 49.588447 -824.56299 0 1996200 -824.56302 -824.56302 1.6598508 9.4278973 -0.099833399 -4.3485116 -824.56302 0 1996300 -824.56302 -824.56302 -5.963417 -8.8464863 -8.0201464 -1.0236184 -824.56302 0 1996400 -824.56302 -824.56302 0.27891594 0.79186722 -0.25060402 0.29548461 -824.56302 0 1996500 -824.56302 -824.56302 0.057935542 0.19610394 0.672578 -0.69487531 -824.56302 0 1996573 -824.56302 -824.56302 0.13003609 0.23479961 0.2869695 -0.13166085 -824.56302 0 Loop time of 0.964032 on 1 procs for 623 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.528312775 -824.56302038 -824.56302038 Force two-norm initial, final = 6.39588 0.000474105 Force max component initial, final = 6.17376 0.000337936 Final line search alpha, max atom move = 1 0.000337936 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68363 | 0.68363 | 0.68363 | 0.0 | 70.91 Neigh | 0.16505 | 0.16505 | 0.16505 | 0.0 | 17.12 Comm | 0.038032 | 0.038032 | 0.038032 | 0.0 | 3.95 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.06 Other | | 0.07666 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59391 ave 59391 max 59391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59391 Ave neighs/atom = 511.991 Neighbor list builds = 183 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996573 -824.98242 -824.98242 -1927.4882 225.24746 2.4347308 -6010.1468 -824.98242 0 1996600 -825.02376 -825.02376 -399.63147 -882.86492 -448.6331 132.6036 -825.02376 0 1996700 -825.0289 -825.0289 -85.54482 -13.260137 -197.00784 -46.36648 -825.0289 0 1996800 -825.0291 -825.0291 0.12965097 -2.0836096 3.1380499 -0.66548744 -825.0291 0 1996900 -825.02911 -825.02911 -3.0248617 -4.1818166 -2.8600206 -2.0327479 -825.02911 0 1997000 -825.02911 -825.02911 -0.099758999 -0.11457774 0.10477356 -0.28947282 -825.02911 0 1997100 -825.02911 -825.02911 -0.012409317 -0.081166071 0.14518541 -0.10124729 -825.02911 0 1997200 -825.02911 -825.02911 0.092139987 0.11364907 0.05531625 0.10745465 -825.02911 0 1997300 -825.02911 -825.02911 0.0041810902 0.0014512893 -0.0011240545 0.012216036 -825.02911 0 1997400 -825.02911 -825.02911 2.5819776e-05 -7.8451742e-05 0.00010750104 4.841003e-05 -825.02911 0 1997500 -825.02911 -825.02911 9.912321e-08 2.4603312e-07 -9.0215489e-08 1.41552e-07 -825.02911 0 1997562 -825.02911 -825.02911 2.0792175e-08 6.4724783e-08 -4.4091996e-09 2.0609425e-09 -825.02911 0 Loop time of 1.41578 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.982424302 -825.029107334 -825.029107334 Force two-norm initial, final = 7.33123 1.16304e-10 Force max component initial, final = 7.07721 7.61725e-11 Final line search alpha, max atom move = 1 7.61725e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 76.86 Neigh | 0.15216 | 0.15216 | 0.15216 | 0.0 | 10.75 Comm | 0.053343 | 0.053343 | 0.053343 | 0.0 | 3.77 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.06 Other | | 0.121 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59471 ave 59471 max 59471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59471 Ave neighs/atom = 512.681 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997562 -825.51006 -825.51006 -2206.0829 123.25648 32.16046 -6773.6656 -825.51006 0 1997600 -825.56675 -825.56675 -173.54425 -324.4735 -1066.4699 870.31064 -825.56675 0 1997700 -825.56997 -825.56997 -46.927688 -57.908891 -30.309198 -52.564974 -825.56997 0 1997800 -825.57005 -825.57005 -18.637439 -21.868696 2.8371413 -36.880764 -825.57005 0 1997900 -825.57006 -825.57006 -5.011912 -0.3747681 -5.6866532 -8.9743147 -825.57006 0 1998000 -825.57007 -825.57007 0.32272745 0.4780852 0.18407421 0.30602295 -825.57007 0 1998100 -825.57007 -825.57007 -0.078280003 -0.11459196 -0.084602459 -0.035645589 -825.57007 0 1998200 -825.57007 -825.57007 0.0034700471 0.003130146 0.0038305591 0.003449436 -825.57007 0 1998300 -825.57007 -825.57007 9.8082475e-05 -0.00025241265 0.00067533517 -0.00012867509 -825.57007 0 1998380 -825.57007 -825.57007 -1.5423518e-08 -2.0799251e-08 -2.4107364e-08 -1.3639379e-09 -825.57007 0 Loop time of 1.23805 on 1 procs for 818 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 = -825.51005589 -825.570065863 -825.570065863 Force two-norm initial, final = 8.25701 4.2326e-11 Force max component initial, final = 7.97222 2.83586e-11 Final line search alpha, max atom move = 1 2.83586e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90409 | 0.90409 | 0.90409 | 0.0 | 73.03 Neigh | 0.18292 | 0.18292 | 0.18292 | 0.0 | 14.77 Comm | 0.048265 | 0.048265 | 0.048265 | 0.0 | 3.90 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.06 Other | | 0.1019 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59468 ave 59468 max 59468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59468 Ave neighs/atom = 512.655 Neighbor list builds = 204 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998380 -826.10974 -826.10974 -2428.003 -33.089244 75.489496 -7326.4093 -826.10974 0 1998400 -826.17106 -826.17106 -263.55937 -748.57009 -163.13231 121.02429 -826.17106 0 1998500 -826.18217 -826.18217 5.1687041 -29.802842 16.894347 28.414607 -826.18217 0 1998600 -826.1825 -826.1825 -18.312093 -5.2492175 -15.571731 -34.115329 -826.1825 0 1998700 -826.18252 -826.18252 -0.35402623 -1.3445874 -7.5962398 7.8787485 -826.18252 0 1998800 -826.18252 -826.18252 1.0088163 1.2552594 0.56685376 1.2043358 -826.18252 0 1998900 -826.18252 -826.18252 -0.030995332 -0.20702077 0.093965797 0.020068974 -826.18252 0 1999000 -826.18252 -826.18252 0.0031580007 0.014179183 0.0502388 -0.054943981 -826.18252 0 1999100 -826.18252 -826.18252 0.0019805999 0.003922709 0.00022492593 0.0017941647 -826.18252 0 1999200 -826.18252 -826.18252 -6.231258e-08 4.2728885e-05 -3.4532584e-05 -8.3832387e-06 -826.18252 0 1999229 -826.18252 -826.18252 -2.311639e-06 -1.4098133e-06 -3.0942535e-06 -2.4308502e-06 -826.18252 0 Loop time of 1.30625 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.109742843 -826.182517341 -826.182517341 Force two-norm initial, final = 8.93819 7.01379e-09 Force max component initial, final = 8.61785 3.63769e-09 Final line search alpha, max atom move = 1 3.63769e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93151 | 0.93151 | 0.93151 | 0.0 | 71.31 Neigh | 0.21898 | 0.21898 | 0.21898 | 0.0 | 16.76 Comm | 0.051474 | 0.051474 | 0.051474 | 0.0 | 3.94 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.05 Other | | 0.1034 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59537 ave 59537 max 59537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59537 Ave neighs/atom = 513.25 Neighbor list builds = 244 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999229 -826.77094 -826.77094 -2614.8103 -255.01337 149.10519 -7738.5226 -826.77094 0 1999300 -826.85271 -826.85271 145.68708 513.72172 51.34817 -128.00866 -826.85271 0 1999400 -826.85414 -826.85414 -0.029897095 -3.4045018 19.180607 -15.865796 -826.85414 0 1999500 -826.85416 -826.85416 4.3723866 2.1172913 3.1614837 7.8383848 -826.85416 0 1999600 -826.85416 -826.85416 2.2937678 2.6107055 4.0667492 0.20384864 -826.85416 0 1999700 -826.85417 -826.85417 0.69518795 0.75935766 0.48736183 0.83884436 -826.85417 0 1999795 -826.85417 -826.85417 -0.30182365 -0.33216126 -0.20039715 -0.37291255 -826.85417 0 Loop time of 0.960319 on 1 procs for 566 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 = -826.770942412 -826.854165795 -826.854165795 Force two-norm initial, final = 9.45208 0.000833674 Force max component initial, final = 9.09703 0.000438404 Final line search alpha, max atom move = 1 0.000438404 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62172 | 0.62172 | 0.62172 | 0.0 | 64.74 Neigh | 0.22884 | 0.22884 | 0.22884 | 0.0 | 23.83 Comm | 0.039783 | 0.039783 | 0.039783 | 0.0 | 4.14 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.05 Other | | 0.06937 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 256 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999795 -827.46979 -827.46979 -2681.0544 -539.18718 321.98589 -7825.9618 -827.46979 0 1999800 -827.52784 -827.52784 -1873.447 -1778.28 -1121.2888 -2720.7723 -827.52784 0 1999900 -827.55662 -827.55662 5.2552708 -58.629783 -25.376603 99.772199 -827.55662 0 2000000 -827.55718 -827.55718 -3.3593262 -20.784865 -1.1657572 11.872643 -827.55718 0 2000100 -827.55719 -827.55719 2.5573283 -0.75317351 4.8800673 3.5450911 -827.55719 0 2000200 -827.55719 -827.55719 -4.1183075 -7.9465878 -4.8320167 0.42368199 -827.55719 0 2000300 -827.55719 -827.55719 0.73722936 1.571841 -0.64454658 1.2843937 -827.55719 0 2000400 -827.55719 -827.55719 -0.1967565 -0.29467678 -0.51653326 0.22094054 -827.55719 0 2000428 -827.55719 -827.55719 -0.085624718 -0.301817 0.013156998 0.031785847 -827.55719 0 Loop time of 1.01476 on 1 procs for 633 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 = -827.469790805 -827.557194644 -827.557194644 Force two-norm initial, final = 9.58778 0.000408386 Force max component initial, final = 9.19395 0.000354308 Final line search alpha, max atom move = 1 0.000354308 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70052 | 0.70052 | 0.70052 | 0.0 | 69.03 Neigh | 0.19606 | 0.19606 | 0.19606 | 0.0 | 19.32 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 3.98 Output | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.03 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.05 Other | | 0.07694 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 Neighbor list builds = 218 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000428 -828.16237 -828.16237 -2601.1658 -912.82795 547.8294 -7438.4988 -828.16237 0 2000500 -828.24108 -828.24108 -28.737201 -107.41347 58.95163 -37.749762 -828.24108 0 2000600 -828.24263 -828.24263 -27.100841 -11.806496 -36.934651 -32.561375 -828.24263 0 2000700 -828.24266 -828.24266 -0.73804896 27.986652 -39.148968 8.9481694 -828.24266 0 2000800 -828.24267 -828.24267 0.31742546 3.6532799 -1.0947588 -1.6062447 -828.24267 0 2000900 -828.24267 -828.24267 0.15914525 0.24956112 0.1496438 0.078230826 -828.24267 0 2001000 -828.24267 -828.24267 0.16335491 0.2625836 -0.018853024 0.24633416 -828.24267 0 2001100 -828.24267 -828.24267 0.024791179 0.022917634 0.012105052 0.039350853 -828.24267 0 2001200 -828.24267 -828.24267 0.0055301817 0.0066367051 0.0043501422 0.0056036977 -828.24267 0 2001300 -828.24267 -828.24267 0.00018764517 3.5723588e-05 0.00030253106 0.00022468088 -828.24267 0 2001346 -828.24267 -828.24267 2.2203068e-06 -1.071042e-05 -3.8764783e-06 2.1247819e-05 -828.24267 0 Loop time of 1.37273 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.162365086 -828.242671123 -828.242671123 Force two-norm initial, final = 9.17858 2.83625e-08 Force max component initial, final = 8.73322 2.49491e-08 Final line search alpha, max atom move = 1 2.49491e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.01 | 1.01 | 1.01 | 0.0 | 73.57 Neigh | 0.19794 | 0.19794 | 0.19794 | 0.0 | 14.42 Comm | 0.05235 | 0.05235 | 0.05235 | 0.0 | 3.81 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.06 Other | | 0.1115 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 221 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001346 -828.77898 -828.77898 -2336.4879 -1348.1055 824.28773 -6485.6459 -828.77898 0 2001400 -828.83705 -828.83705 -185.52742 -307.29216 214.33648 -463.62658 -828.83705 0 2001500 -828.83905 -828.83905 7.8447912 -62.416512 22.168592 63.782293 -828.83905 0 2001600 -828.83908 -828.83908 -16.151572 -18.455727 -17.079934 -12.919055 -828.83908 0 2001700 -828.83908 -828.83908 1.7313081 -1.2458636 8.5384842 -2.0986963 -828.83908 0 2001800 -828.83909 -828.83909 0.39176634 -0.52571933 1.035146 0.6658724 -828.83909 0 2001900 -828.83909 -828.83909 0.25642803 0.84463027 0.21842681 -0.29377298 -828.83909 0 2002000 -828.83909 -828.83909 0.003157835 0.0074514183 0.0016616432 0.00036044357 -828.83909 0 2002029 -828.83909 -828.83909 -0.0034826971 0.0044074312 -0.010494508 -0.0043610149 -828.83909 0 Loop time of 1.08635 on 1 procs for 683 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 = -828.778984104 -828.839085922 -828.839085922 Force two-norm initial, final = 8.13965 1.512e-05 Force max component initial, final = 7.6101 1.23067e-05 Final line search alpha, max atom move = 1 1.23067e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75324 | 0.75324 | 0.75324 | 0.0 | 69.34 Neigh | 0.20589 | 0.20589 | 0.20589 | 0.0 | 18.95 Comm | 0.043217 | 0.043217 | 0.043217 | 0.0 | 3.98 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.05 Other | | 0.08331 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 230 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002029 -829.23631 -829.23631 -1758.4278 -1841.4329 1241.831 -4675.6816 -829.23631 0 2002100 -829.26648 -829.26648 -108.28187 115.45549 -435.25967 -5.0414272 -829.26648 0 2002200 -829.26724 -829.26724 -1.8067407 -53.938605 105.7341 -57.215712 -829.26724 0 2002300 -829.26727 -829.26727 -3.4125328 10.591382 -25.88756 5.0585795 -829.26727 0 2002400 -829.26727 -829.26727 2.9110945 2.4602118 3.8973195 2.3757523 -829.26727 0 2002500 -829.26727 -829.26727 -0.24741562 0.17442808 -0.4631762 -0.45349874 -829.26727 0 2002600 -829.26727 -829.26727 -0.16606373 0.17372868 -0.46112117 -0.21079871 -829.26727 0 2002700 -829.26727 -829.26727 -0.15496951 0.12056686 -0.44331373 -0.14216167 -829.26727 0 2002800 -829.26727 -829.26727 -0.037114256 -0.033806608 -0.054287137 -0.023249021 -829.26727 0 2002900 -829.26727 -829.26727 -0.004681703 -0.0053266137 -0.0010733203 -0.0076451752 -829.26727 0 2002967 -829.26727 -829.26727 0.0003759633 0.0001243603 -6.9253488e-05 0.0010727831 -829.26727 0 Loop time of 1.40602 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.23630796 -829.267268575 -829.267268575 Force two-norm initial, final = 6.28283 1.27087e-06 Force max component initial, final = 5.48366 1.25828e-06 Final line search alpha, max atom move = 1 1.25828e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0406 | 1.0406 | 1.0406 | 0.0 | 74.01 Neigh | 0.19711 | 0.19711 | 0.19711 | 0.0 | 14.02 Comm | 0.053634 | 0.053634 | 0.053634 | 0.0 | 3.81 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.1137 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59826 ave 59826 max 59826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59826 Ave neighs/atom = 515.741 Neighbor list builds = 220 Dangerous builds = 141 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002967 -829.4664 -829.4664 -833.29905 -1939.7938 1684.5046 -2244.608 -829.4664 0 2003000 -829.47335 -829.47335 -91.951031 -7.1966663 29.16448 -297.82091 -829.47335 0 2003100 -829.47392 -829.47392 -21.214008 -10.152964 -60.214868 6.7258069 -829.47392 0 2003200 -829.47394 -829.47394 2.4269075 1.092476 3.3223386 2.8659079 -829.47394 0 2003300 -829.47394 -829.47394 -0.91180887 0.099790906 -0.18513405 -2.6500835 -829.47394 0 2003400 -829.47394 -829.47394 -0.063995662 0.060010304 0.00042540312 -0.25242269 -829.47394 0 2003500 -829.47394 -829.47394 0.31505388 -0.025897704 0.54431125 0.4267481 -829.47394 0 2003600 -829.47394 -829.47394 -0.089172036 -0.10685093 -0.050794302 -0.10987088 -829.47394 0 2003628 -829.47394 -829.47394 -0.026022331 -0.0096366635 -0.04016207 -0.02826826 -829.47394 0 Loop time of 0.948596 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.466399344 -829.473939918 -829.473939918 Force two-norm initial, final = 4.07839 6.98353e-05 Force max component initial, final = 2.6316 4.70667e-05 Final line search alpha, max atom move = 1 4.70667e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73096 | 0.73096 | 0.73096 | 0.0 | 77.06 Neigh | 0.10064 | 0.10064 | 0.10064 | 0.0 | 10.61 Comm | 0.035595 | 0.035595 | 0.035595 | 0.0 | 3.75 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.06 Other | | 0.08071 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59946 ave 59946 max 59946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59946 Ave neighs/atom = 516.776 Neighbor list builds = 112 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 : 2003628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003628 -829.46137 -829.46137 51.975672 -1977.66 1990.7931 142.79394 -829.46137 0 2003700 -829.46203 -829.46203 -6.5239493 -9.9517159 0.058456085 -9.6785882 -829.46203 0 2003800 -829.46203 -829.46203 -0.43189655 0.25397348 -0.66247442 -0.88718869 -829.46203 0 2003900 -829.46203 -829.46203 -0.01083898 -0.034472466 -0.053494784 0.055450309 -829.46203 0 2004000 -829.46203 -829.46203 -3.2139964e-05 0.00078974606 -0.0010101149 0.00012394891 -829.46203 0 2004094 -829.46203 -829.46203 1.7964942e-08 1.1314303e-08 1.9385785e-08 2.3194737e-08 -829.46203 0 Loop time of 0.635132 on 1 procs for 466 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 = -829.461371962 -829.462028243 -829.462028243 Force two-norm initial, final = 3.29409 6.16744e-11 Force max component initial, final = 2.33367 2.71895e-11 Final line search alpha, max atom move = 1 2.71895e-11 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51892 | 0.51892 | 0.51892 | 0.0 | 81.70 Neigh | 0.036143 | 0.036143 | 0.036143 | 0.0 | 5.69 Comm | 0.02263 | 0.02263 | 0.02263 | 0.0 | 3.56 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.07 Other | | 0.05694 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59882 ave 59882 max 59882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59882 Ave neighs/atom = 516.224 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 : 2004094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004094 -829.49916 -829.49916 -154.84644 -27.60059 -21.112856 -415.82587 -829.49916 0 2004100 -829.49933 -829.49933 17.881371 19.70483 25.331069 8.6082148 -829.49933 0 2004200 -829.4994 -829.4994 -0.48338436 -1.112411 -0.059943035 -0.27779908 -829.4994 0 2004300 -829.4994 -829.4994 -0.91095864 -0.89118606 -1.1938843 -0.64780552 -829.4994 0 2004400 -829.4994 -829.4994 0.066450696 -0.037718165 -0.053119077 0.29018933 -829.4994 0 2004500 -829.4994 -829.4994 0.29295142 0.65175033 0.52764294 -0.30053899 -829.4994 0 2004600 -829.4994 -829.4994 0.0079632244 0.0057416287 0.01073831 0.0074097341 -829.4994 0 2004700 -829.4994 -829.4994 0.00019395887 0.0002429786 0.00015734481 0.0001815532 -829.4994 0 2004800 -829.4994 -829.4994 7.0330392e-05 6.7674465e-05 7.2573462e-05 7.0743251e-05 -829.4994 0 2004898 -829.4994 -829.4994 1.77605e-07 6.3219223e-07 -3.8994278e-07 2.9056554e-07 -829.4994 0 Loop time of 1.14034 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 = -829.499163676 -829.499399498 -829.499399498 Force two-norm initial, final = 0.511163 9.49542e-10 Force max component initial, final = 0.487448 7.41059e-10 Final line search alpha, max atom move = 1 7.41059e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91994 | 0.91994 | 0.91994 | 0.0 | 80.67 Neigh | 0.075753 | 0.075753 | 0.075753 | 0.0 | 6.64 Comm | 0.040853 | 0.040853 | 0.040853 | 0.0 | 3.58 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.07 Other | | 0.1029 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 2004898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004898 -829.32615 -829.32615 727.35394 -1861.2778 2124.5582 1918.7814 -829.32615 0 2004900 -829.32705 -829.32705 -42.285451 288.05949 -93.513099 -321.40275 -829.32705 0 2005000 -829.33147 -829.33147 -0.6794827 -11.747392 -0.51118459 10.220128 -829.33147 0 2005100 -829.33149 -829.33149 -6.4751891 -3.614743 -7.7934616 -8.0173626 -829.33149 0 2005200 -829.3315 -829.3315 0.34920985 0.12398867 1.0012131 -0.077572281 -829.3315 0 2005300 -829.3315 -829.3315 -0.28618376 -0.33728349 -0.21086977 -0.31039801 -829.3315 0 2005400 -829.3315 -829.3315 0.0031982184 0.048065957 -0.015987003 -0.022484298 -829.3315 0 2005500 -829.3315 -829.3315 0.00033290291 0.00033102564 0.00067178366 -4.1005582e-06 -829.3315 0 2005600 -829.3315 -829.3315 0.00017338444 0.00017523686 3.8918387e-05 0.00030599808 -829.3315 0 2005700 -829.3315 -829.3315 2.6352771e-08 1.4957464e-07 -3.8536792e-07 3.1485159e-07 -829.3315 0 2005734 -829.3315 -829.3315 4.2523668e-07 2.8369285e-07 6.9825081e-07 2.9376638e-07 -829.3315 0 Loop time of 1.19449 on 1 procs for 836 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 = -829.32615255 -829.331495905 -829.331495905 Force two-norm initial, final = 4.06095 9.5906e-10 Force max component initial, final = 2.49043 8.18409e-10 Final line search alpha, max atom move = 1 8.18409e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93005 | 0.93005 | 0.93005 | 0.0 | 77.86 Neigh | 0.11892 | 0.11892 | 0.11892 | 0.0 | 9.96 Comm | 0.043681 | 0.043681 | 0.043681 | 0.0 | 3.66 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.06 Other | | 0.101 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 Neighbor list builds = 132 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005734 -829.06125 -829.06125 1188.3704 -1529.3852 2040.161 3054.3354 -829.06125 0 2005800 -829.07275 -829.07275 -4.543517 75.044726 0.34085243 -89.016129 -829.07275 0 2005900 -829.07316 -829.07316 18.526781 18.034327 10.005224 27.540791 -829.07316 0 2006000 -829.07317 -829.07317 0.072384339 -3.7369202 -0.67839821 4.6324715 -829.07317 0 2006100 -829.07317 -829.07317 0.24908505 -2.4094084 2.8893954 0.26726813 -829.07317 0 2006200 -829.07317 -829.07317 0.13665311 0.079782158 -0.032840283 0.36301746 -829.07317 0 2006300 -829.07317 -829.07317 0.00072442856 -0.0002782947 0.00074115228 0.0017104281 -829.07317 0 2006400 -829.07317 -829.07317 0.00078563908 -0.0020479859 0.0012374384 0.0031674648 -829.07317 0 2006500 -829.07317 -829.07317 -5.8059096e-07 -6.6510476e-07 -5.9969965e-07 -4.7696848e-07 -829.07317 0 2006579 -829.07317 -829.07317 5.8900616e-08 4.2773218e-08 1.366022e-07 -2.6735734e-09 -829.07317 0 Loop time of 1.19111 on 1 procs for 845 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.061250425 -829.073167972 -829.073167972 Force two-norm initial, final = 4.78612 1.7362e-10 Force max component initial, final = 3.58076 1.60152e-10 Final line search alpha, max atom move = 1 1.60152e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93882 | 0.93882 | 0.93882 | 0.0 | 78.82 Neigh | 0.10622 | 0.10622 | 0.10622 | 0.0 | 8.92 Comm | 0.043256 | 0.043256 | 0.043256 | 0.0 | 3.63 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.06 Other | | 0.1019 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 118 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 : 2006579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006579 -828.77609 -828.77609 1372.0289 -1245.8607 1852.4734 3509.4741 -828.77609 0 2006600 -828.7886 -828.7886 -790.5322 -1727.6025 -502.31247 -141.68165 -828.7886 0 2006700 -828.79052 -828.79052 -51.602353 -202.35847 -72.51675 120.06816 -828.79052 0 2006800 -828.79061 -828.79061 -3.2338392 -5.8196006 -3.5126016 -0.36931545 -828.79061 0 2006900 -828.79061 -828.79061 -10.65789 -12.790064 -11.529793 -7.6538115 -828.79061 0 2007000 -828.79061 -828.79061 -0.61790389 -0.62364257 -0.56982827 -0.66024083 -828.79061 0 2007100 -828.79061 -828.79061 0.052654854 0.026812078 0.066942325 0.06421016 -828.79061 0 2007200 -828.79061 -828.79061 -0.017115484 -0.020301645 0.012515528 -0.043560337 -828.79061 0 2007300 -828.79061 -828.79061 -3.5139775e-05 -2.6379692e-05 -0.00013155293 5.2513299e-05 -828.79061 0 2007400 -828.79061 -828.79061 -3.045535e-07 -3.2625448e-07 -3.1284268e-07 -2.7456335e-07 -828.79061 0 2007500 -828.79061 -828.79061 5.0732682e-08 -6.1478302e-08 1.6953191e-07 4.4144437e-08 -828.79061 0 2007518 -828.79061 -828.79061 4.8634453e-08 1.583567e-09 8.6471054e-08 5.7848738e-08 -828.79061 0 Loop time of 1.38261 on 1 procs for 939 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 = -828.776090021 -828.79061463 -828.79061463 Force two-norm initial, final = 5.01966 1.26028e-10 Force max component initial, final = 4.11518 1.01408e-10 Final line search alpha, max atom move = 1 1.01408e-10 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 75.25 Neigh | 0.17533 | 0.17533 | 0.17533 | 0.0 | 12.68 Comm | 0.051985 | 0.051985 | 0.051985 | 0.0 | 3.76 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.06 Other | | 0.1139 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 194 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007518 -828.51609 -828.51609 1207.577 -1016.446 1505.5448 3133.6321 -828.51609 0 2007600 -828.52814 -828.52814 0.68510944 11.54685 105.00601 -114.49753 -828.52814 0 2007700 -828.5283 -828.5283 -6.406248 -16.074735 -6.9393754 3.7953665 -828.5283 0 2007800 -828.5283 -828.5283 -0.81629084 -1.0214275 -0.81682656 -0.6106185 -828.5283 0 2007900 -828.5283 -828.5283 0.5281395 0.089347875 1.0461908 0.44887983 -828.5283 0 2008000 -828.52831 -828.52831 -0.27472483 -0.1526998 -0.13218135 -0.53929332 -828.52831 0 2008100 -828.52831 -828.52831 -0.016663217 0.010002262 -0.012114846 -0.047877068 -828.52831 0 2008200 -828.52831 -828.52831 -0.0022033626 -0.00049979284 -0.0025979447 -0.0035123503 -828.52831 0 2008300 -828.52831 -828.52831 2.6171067e-07 3.0741444e-07 7.1120712e-08 4.0659686e-07 -828.52831 0 2008391 -828.52831 -828.52831 -6.9516079e-09 6.0877008e-09 -1.3195591e-08 -1.3746934e-08 -828.52831 0 Loop time of 1.23109 on 1 procs for 873 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.516091375 -828.528305149 -828.528305149 Force two-norm initial, final = 4.38803 3.79447e-11 Force max component initial, final = 3.67534 1.61227e-11 Final line search alpha, max atom move = 1 1.61227e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96639 | 0.96639 | 0.96639 | 0.0 | 78.50 Neigh | 0.11355 | 0.11355 | 0.11355 | 0.0 | 9.22 Comm | 0.044926 | 0.044926 | 0.044926 | 0.0 | 3.65 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.06 Other | | 0.1053 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 126 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008391 -828.30499 -828.30499 1006.5614 -740.3481 1149.6965 2610.3356 -828.30499 0 2008400 -828.31093 -828.31093 -456.90152 511.42265 154.66183 -2036.789 -828.31093 0 2008500 -828.31317 -828.31317 -23.809612 -3.4466504 2.9063601 -70.888546 -828.31317 0 2008600 -828.31328 -828.31328 6.9849491 13.583319 7.6033539 -0.23182556 -828.31328 0 2008700 -828.31328 -828.31328 0.52721239 -1.2900551 0.87722229 1.9944699 -828.31328 0 2008800 -828.31328 -828.31328 -0.011146248 0.5279411 0.69511418 -1.256494 -828.31328 0 2008900 -828.31328 -828.31328 -0.0059539151 0.002001549 -0.012658888 -0.0072044063 -828.31328 0 2009000 -828.31328 -828.31328 0.0002861047 -0.0019516935 0.0024226406 0.00038736699 -828.31328 0 2009100 -828.31328 -828.31328 -1.1186452e-06 -0.00016418445 -8.2295565e-05 0.00024312408 -828.31328 0 2009135 -828.31328 -828.31328 -4.0945237e-07 -4.3999288e-07 -4.9589017e-07 -2.9247405e-07 -828.31328 0 Loop time of 1.10732 on 1 procs for 744 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 = -828.304986232 -828.313282899 -828.313282899 Force two-norm initial, final = 3.57183 1.09281e-08 Force max component initial, final = 3.06224 2.34689e-09 Final line search alpha, max atom move = 1 2.34689e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82386 | 0.82386 | 0.82386 | 0.0 | 74.40 Neigh | 0.15077 | 0.15077 | 0.15077 | 0.0 | 13.62 Comm | 0.041845 | 0.041845 | 0.041845 | 0.0 | 3.78 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.06 Other | | 0.09004 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 167 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009135 -828.15642 -828.15642 699.68638 -474.79481 745.25058 1828.6034 -828.15642 0 2009200 -828.16042 -828.16042 12.720715 25.125426 0.27905614 12.757664 -828.16042 0 2009300 -828.16058 -828.16058 0.7350571 1.8146099 1.4195061 -1.0289446 -828.16058 0 2009400 -828.16058 -828.16058 1.0385962 0.74230494 1.2760163 1.0974673 -828.16058 0 2009500 -828.16058 -828.16058 -0.023380253 -1.6711255 1.465303 0.13568177 -828.16058 0 2009600 -828.16058 -828.16058 0.001005559 0.0481542 -0.016818293 -0.02831923 -828.16058 0 2009700 -828.16058 -828.16058 -0.00065572427 -0.0037393516 -0.0045971845 0.0063693633 -828.16058 0 2009791 -828.16058 -828.16058 -2.0667605e-06 1.241657e-06 -4.0742458e-06 -3.3676925e-06 -828.16058 0 Loop time of 0.951153 on 1 procs for 656 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 = -828.156418639 -828.160577731 -828.160577731 Force two-norm initial, final = 2.46561 1.95142e-08 Force max component initial, final = 2.14557 4.78097e-09 Final line search alpha, max atom move = 1 4.78097e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72941 | 0.72941 | 0.72941 | 0.0 | 76.69 Neigh | 0.1065 | 0.1065 | 0.1065 | 0.0 | 11.20 Comm | 0.035286 | 0.035286 | 0.035286 | 0.0 | 3.71 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.06 Other | | 0.07924 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009791 -828.07732 -828.07732 369.81561 -255.4592 387.46834 977.43768 -828.07732 0 2009800 -828.07818 -828.07818 -125.83959 430.22083 -286.13485 -521.60476 -828.07818 0 2009900 -828.07853 -828.07853 -40.171916 -39.391156 13.603427 -94.728019 -828.07853 0 2010000 -828.07853 -828.07853 -4.6755321 -7.9671161 -2.1584235 -3.9010567 -828.07853 0 2010100 -828.07853 -828.07853 0.20054906 0.29949145 0.28106654 0.0210892 -828.07853 0 2010200 -828.07853 -828.07853 0.092621927 0.13122031 0.036329608 0.11031586 -828.07853 0 2010295 -828.07853 -828.07853 -0.0080839834 -0.013371509 0.00099685757 -0.011877299 -828.07853 0 Loop time of 0.734635 on 1 procs for 504 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 = -828.077320012 -828.078533392 -828.078533392 Force two-norm initial, final = 1.3145 2.10719e-05 Force max component initial, final = 1.14701 1.56927e-05 Final line search alpha, max atom move = 1 1.56927e-05 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5561 | 0.5561 | 0.5561 | 0.0 | 75.70 Neigh | 0.088533 | 0.088533 | 0.088533 | 0.0 | 12.05 Comm | 0.027731 | 0.027731 | 0.027731 | 0.0 | 3.77 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Other | | 0.06173 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 2010295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010295 -828.07016 -828.07016 18.859114 -72.004465 32.901681 95.680127 -828.07016 0 2010300 -828.07017 -828.07017 -24.770341 -22.327058 -36.52159 -15.462376 -828.07017 0 2010400 -828.07017 -828.07017 -0.24707696 -0.088905299 -0.3642164 -0.28810917 -828.07017 0 2010500 -828.07017 -828.07017 -0.11618222 -0.11710301 -0.19185557 -0.03958809 -828.07017 0 2010600 -828.07017 -828.07017 0.0059287538 -0.0086205293 -0.062357449 0.08876424 -828.07017 0 2010700 -828.07017 -828.07017 0.00069796984 0.00072454696 0.00069492119 0.00067444136 -828.07017 0 2010800 -828.07017 -828.07017 3.4617829e-07 -6.2142104e-07 1.0301067e-06 6.298492e-07 -828.07017 0 2010809 -828.07017 -828.07017 -4.6701558e-08 -6.6613976e-08 -1.9481459e-07 1.2132389e-07 -828.07017 0 Loop time of 0.673081 on 1 procs for 514 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.070157049 -828.070171804 -828.070171804 Force two-norm initial, final = 0.150813 3.09166e-10 Force max component initial, final = 0.112287 2.28629e-10 Final line search alpha, max atom move = 1 2.28629e-10 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57056 | 0.57056 | 0.57056 | 0.0 | 84.77 Neigh | 0.016329 | 0.016329 | 0.016329 | 0.0 | 2.43 Comm | 0.023192 | 0.023192 | 0.023192 | 0.0 | 3.45 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.07 Other | | 0.06242 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 2010809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010809 -828.13483 -828.13483 -280.19745 191.51467 -289.04081 -743.06621 -828.13483 0 2010900 -828.13552 -828.13552 -3.9761084 -9.329252 -0.59687829 -2.0021949 -828.13552 0 2011000 -828.13554 -828.13554 -1.3163237 -3.401465 -1.008383 0.46087682 -828.13554 0 2011100 -828.13554 -828.13554 0.2586486 -0.56084554 1.1934491 0.14334228 -828.13554 0 2011200 -828.13554 -828.13554 -0.36516138 -0.52696924 -0.26094602 -0.30756887 -828.13554 0 2011300 -828.13554 -828.13554 0.0069893921 0.0093082272 0.005075857 0.0065840922 -828.13554 0 2011400 -828.13554 -828.13554 0.00076817479 0.0011494897 0.001365457 -0.00021042228 -828.13554 0 2011500 -828.13554 -828.13554 4.7815055e-05 0.00014189349 -9.0661827e-05 9.2213499e-05 -828.13554 0 2011600 -828.13554 -828.13554 -1.7361722e-08 -5.1421557e-08 -6.5487639e-08 6.4824031e-08 -828.13554 0 2011700 -828.13554 -828.13554 -2.1835588e-08 9.6208714e-09 -4.2844942e-08 -3.2282694e-08 -828.13554 0 2011717 -828.13554 -828.13554 9.3172684e-09 1.9513016e-08 -8.5338916e-09 1.6972681e-08 -828.13554 0 Loop time of 1.24142 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.134828308 -828.135536911 -828.135536911 Force two-norm initial, final = 0.995384 4.00197e-11 Force max component initial, final = 0.872044 2.28984e-11 Final line search alpha, max atom move = 1 2.28984e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0105 | 1.0105 | 1.0105 | 0.0 | 81.40 Neigh | 0.076671 | 0.076671 | 0.076671 | 0.0 | 6.18 Comm | 0.044064 | 0.044064 | 0.044064 | 0.0 | 3.55 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.1093 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011717 -828.26944 -828.26944 -606.11525 403.82321 -632.37361 -1589.7954 -828.26944 0 2011800 -828.27255 -828.27255 22.599851 30.899359 2.3790226 34.521172 -828.27255 0 2011900 -828.27264 -828.27264 1.3550468 1.459753 0.8875535 1.717834 -828.27264 0 2012000 -828.27264 -828.27264 -0.085786161 -1.4364143 0.49512724 0.68392857 -828.27264 0 2012100 -828.27264 -828.27264 0.39232972 0.11441122 0.48112771 0.58145022 -828.27264 0 2012200 -828.27264 -828.27264 0.11438867 0.47326404 -0.11641008 -0.013687948 -828.27264 0 2012300 -828.27264 -828.27264 -0.060023579 -0.23253376 0.14215269 -0.089689665 -828.27264 0 2012400 -828.27264 -828.27264 -0.0045223699 -0.032502163 -0.028691924 0.047626978 -828.27264 0 2012500 -828.27264 -828.27264 0.00051861823 0.00064422958 0.00030373654 0.00060788857 -828.27264 0 2012600 -828.27264 -828.27264 -1.9887005e-05 3.1866279e-06 -4.7981887e-05 -1.4865757e-05 -828.27264 0 2012700 -828.27264 -828.27264 -6.1804573e-08 8.9483594e-08 -2.8593438e-07 1.1037063e-08 -828.27264 0 2012800 -828.27264 -828.27264 -1.1523537e-08 -2.7850866e-08 -1.68637e-08 1.0143955e-08 -828.27264 0 2012803 -828.27264 -828.27264 -7.6444013e-08 5.3600446e-09 -1.7834976e-07 -5.6342324e-08 -828.27264 0 Loop time of 1.51573 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.269444985 -828.272637186 -828.272637186 Force two-norm initial, final = 2.13071 2.23413e-10 Force max component initial, final = 1.86564 2.09275e-10 Final line search alpha, max atom move = 1 2.09275e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2093 | 1.2093 | 1.2093 | 0.0 | 79.78 Neigh | 0.11951 | 0.11951 | 0.11951 | 0.0 | 7.88 Comm | 0.054535 | 0.054535 | 0.054535 | 0.0 | 3.60 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.1312 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012803 -828.4686 -828.4686 -839.32095 661.15645 -936.9776 -2242.1417 -828.4686 0 2012900 -828.47529 -828.47529 53.504965 -171.07254 135.46291 196.12452 -828.47529 0 2013000 -828.47536 -828.47536 -0.10753404 -1.4663135 1.7287031 -0.58499176 -828.47536 0 2013100 -828.47536 -828.47536 -0.67634016 -1.8583668 -0.63681152 0.46615788 -828.47536 0 2013200 -828.47536 -828.47536 0.62314902 0.1176545 0.70049079 1.0513018 -828.47536 0 2013300 -828.47536 -828.47536 0.1129226 -0.0094661045 0.09768044 0.25055347 -828.47536 0 2013400 -828.47536 -828.47536 0.080532778 0.098705957 0.18372961 -0.040837236 -828.47536 0 2013500 -828.47536 -828.47536 0.10794327 0.17439394 0.067808108 0.081627752 -828.47536 0 2013600 -828.47536 -828.47536 -0.028017001 -0.0039209431 0.0028238477 -0.082953909 -828.47536 0 2013700 -828.47536 -828.47536 -0.066798551 -0.334245 -0.012000904 0.14585025 -828.47536 0 2013800 -828.47536 -828.47536 -0.026808829 -0.015380898 -0.013519772 -0.051525818 -828.47536 0 2013825 -828.47536 -828.47536 0.020577816 -0.02086973 0.0015384848 0.081064692 -828.47536 0 Loop time of 1.44109 on 1 procs for 1022 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 = -828.468596721 -828.475357177 -828.475357177 Force two-norm initial, final = 3.05547 0.000139452 Force max component initial, final = 2.63087 9.51222e-05 Final line search alpha, max atom move = 1 9.51222e-05 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1361 | 1.1361 | 1.1361 | 0.0 | 78.83 Neigh | 0.12837 | 0.12837 | 0.12837 | 0.0 | 8.91 Comm | 0.052215 | 0.052215 | 0.052215 | 0.0 | 3.62 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.06 Other | | 0.1233 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013825 -828.71943 -828.71943 -1055.1311 870.75806 -1248.9194 -2787.232 -828.71943 0 2013900 -828.72989 -828.72989 -34.257702 5.8772736 -45.606667 -63.043713 -828.72989 0 2014000 -828.73007 -828.73007 -6.1715675 -27.790252 13.127381 -3.8518317 -828.73007 0 2014100 -828.73008 -828.73008 -0.61026498 -2.2787239 2.284871 -1.8369421 -828.73008 0 2014200 -828.73008 -828.73008 0.059081653 -0.32527411 -0.36051562 0.86303469 -828.73008 0 2014300 -828.73008 -828.73008 0.16452536 0.16222878 -0.030729641 0.36207695 -828.73008 0 2014400 -828.73008 -828.73008 0.2652052 0.11722285 0.13155519 0.54683758 -828.73008 0 2014500 -828.73008 -828.73008 0.081445618 0.033668809 0.19626788 0.014400164 -828.73008 0 2014596 -828.73008 -828.73008 0.062630384 0.08321434 0.036065685 0.068611126 -828.73008 0 Loop time of 1.16748 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.719434459 -828.730077749 -828.730077749 Force two-norm initial, final = 3.84999 0.000165528 Force max component initial, final = 3.26993 9.75956e-05 Final line search alpha, max atom move = 1 9.75956e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85823 | 0.85823 | 0.85823 | 0.0 | 73.51 Neigh | 0.17043 | 0.17043 | 0.17043 | 0.0 | 14.60 Comm | 0.044423 | 0.044423 | 0.044423 | 0.0 | 3.81 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.06 Other | | 0.09361 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 188 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2014596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014596 -828.99996 -828.99996 -1204.5121 1101.5704 -1545.4288 -3169.678 -828.99996 0 2014600 -829.00557 -829.00557 -1163.6347 1026.6754 346.08793 -4863.6672 -829.00557 0 2014700 -829.01324 -829.01324 -25.595074 -34.846302 -9.9366264 -32.002293 -829.01324 0 2014800 -829.0133 -829.0133 5.9830604 2.6389356 9.571413 5.7388327 -829.0133 0 2014900 -829.0133 -829.0133 -2.6502416 -6.3028014 -0.23199083 -1.4159325 -829.0133 0 2015000 -829.0133 -829.0133 0.29314068 0.78485585 -0.12765105 0.22221723 -829.0133 0 2015100 -829.0133 -829.0133 -0.35366105 -0.96994737 -0.56772784 0.47669206 -829.0133 0 2015200 -829.0133 -829.0133 -0.077600592 -0.17348651 -0.053271523 -0.0060437421 -829.0133 0 2015300 -829.0133 -829.0133 0.02778938 0.38364801 -0.59833463 0.29805475 -829.0133 0 2015400 -829.0133 -829.0133 -0.0074421606 -0.012863139 -0.0024606717 -0.0070026711 -829.0133 0 2015500 -829.0133 -829.0133 -0.0015154642 -0.0030440266 -0.0021033294 0.00060096346 -829.0133 0 2015591 -829.0133 -829.0133 8.4897173e-06 5.6421808e-05 -7.364329e-06 -2.3588327e-05 -829.0133 0 Loop time of 1.43396 on 1 procs for 995 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 = -828.999959158 -829.013304588 -829.013304588 Force two-norm initial, final = 4.46433 7.49536e-08 Force max component initial, final = 3.71785 6.61544e-08 Final line search alpha, max atom move = 1 6.61544e-08 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1072 | 1.1072 | 1.1072 | 0.0 | 77.22 Neigh | 0.15282 | 0.15282 | 0.15282 | 0.0 | 10.66 Comm | 0.052657 | 0.052657 | 0.052657 | 0.0 | 3.67 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.06 Other | | 0.1201 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 169 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2015591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015591 -829.27299 -829.27299 -1116.2758 1375.4197 -1804.626 -2919.6212 -829.27299 0 2015600 -829.28135 -829.28135 -268.25029 -22.411801 -296.82296 -485.5161 -829.28135 0 2015700 -829.28512 -829.28512 -9.1184183 -19.460153 -17.672004 9.776902 -829.28512 0 2015800 -829.28517 -829.28517 5.4284433 12.081882 -13.249399 17.452847 -829.28517 0 2015900 -829.28517 -829.28517 -0.018970737 0.74153145 0.020588325 -0.81903198 -829.28517 0 2016000 -829.28517 -829.28517 2.364757 2.7270442 1.6237054 2.7435215 -829.28517 0 2016100 -829.28517 -829.28517 0.0022883169 -0.0023957982 0.0053290556 0.0039316932 -829.28517 0 2016200 -829.28517 -829.28517 -0.00039396343 -0.00023864211 -0.00073333352 -0.00020991466 -829.28517 0 2016300 -829.28517 -829.28517 -1.1192421e-06 3.6583735e-05 1.3266071e-05 -5.3207532e-05 -829.28517 0 2016379 -829.28517 -829.28517 8.9186357e-09 -1.7687259e-09 1.8987201e-08 9.5374317e-09 -829.28517 0 Loop time of 1.15096 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 = -829.272988878 -829.28517437 -829.28517437 Force two-norm initial, final = 4.4565 6.78488e-11 Force max component initial, final = 3.42376 2.22645e-11 Final line search alpha, max atom move = 1 2.22645e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87838 | 0.87838 | 0.87838 | 0.0 | 76.32 Neigh | 0.13404 | 0.13404 | 0.13404 | 0.0 | 11.65 Comm | 0.042632 | 0.042632 | 0.042632 | 0.0 | 3.70 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.06 Other | | 0.09509 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 148 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 : 2016379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016379 -829.47846 -829.47846 -814.86687 1685.919 -1975.7414 -2154.7782 -829.47846 0 2016400 -829.4846 -829.4846 -541.08882 -474.41706 -543.34004 -605.50936 -829.4846 0 2016500 -829.4854 -829.4854 13.102017 21.383576 22.239775 -4.3172997 -829.4854 0 2016600 -829.48542 -829.48542 2.2632592 5.6560376 0.71122895 0.42251094 -829.48542 0 2016700 -829.48543 -829.48543 0.018711208 1.0642836 2.0447645 -3.0529145 -829.48543 0 2016800 -829.48543 -829.48543 0.034286811 0.045683745 0.030610505 0.026566184 -829.48543 0 2016900 -829.48543 -829.48543 -6.5496615e-05 -0.00026288102 3.6255315e-05 3.0135858e-05 -829.48543 0 2017000 -829.48543 -829.48543 -1.6494854e-06 7.6888752e-07 -3.2800506e-06 -2.4372932e-06 -829.48543 0 2017100 -829.48543 -829.48543 -1.6745954e-07 -1.7264728e-07 -1.4395207e-07 -1.8577925e-07 -829.48543 0 2017200 -829.48543 -829.48543 -6.0888465e-09 -1.1660632e-08 -1.1728788e-08 5.1228815e-09 -829.48543 0 2017201 -829.48543 -829.48543 1.363489e-08 2.0109218e-08 -1.2861029e-08 3.3656482e-08 -829.48543 0 Loop time of 1.21634 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.478463616 -829.485425977 -829.485425977 Force two-norm initial, final = 4.02985 4.9244e-11 Force max component initial, final = 2.52633 3.94617e-11 Final line search alpha, max atom move = 1 3.94617e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91436 | 0.91436 | 0.91436 | 0.0 | 75.17 Neigh | 0.15462 | 0.15462 | 0.15462 | 0.0 | 12.71 Comm | 0.045905 | 0.045905 | 0.045905 | 0.0 | 3.77 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Other | | 0.1005 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 170 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017201 -829.53868 -829.53868 -222.8211 1944.0266 -2021.2601 -591.22978 -829.53868 0 2017300 -829.53979 -829.53979 -3.2601998 27.468575 9.1476795 -46.396853 -829.53979 0 2017400 -829.53979 -829.53979 -2.2530927 -5.2675208 -0.35209573 -1.1396615 -829.53979 0 2017500 -829.5398 -829.5398 0.77565847 -0.0036068687 0.92517365 1.4054086 -829.5398 0 2017600 -829.5398 -829.5398 -0.019364227 0.027088107 -0.023230652 -0.061950136 -829.5398 0 2017700 -829.5398 -829.5398 -0.064949289 -0.12397409 -0.12435257 0.053478786 -829.5398 0 2017800 -829.5398 -829.5398 -0.0066678056 -0.011790259 0.013757921 -0.021971079 -829.5398 0 2017900 -829.5398 -829.5398 -0.00097650422 0.001228749 -0.0033144696 -0.00084379208 -829.5398 0 2018000 -829.5398 -829.5398 -9.4579071e-06 5.8239135e-05 4.929078e-05 -0.00013590364 -829.5398 0 2018100 -829.5398 -829.5398 -2.9999983e-08 -8.3018585e-08 -1.6397918e-08 9.4165538e-09 -829.5398 0 2018123 -829.5398 -829.5398 -7.4977826e-09 -5.3665624e-08 2.0582854e-08 1.0589422e-08 -829.5398 0 Loop time of 1.26523 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.538680344 -829.539795111 -829.539795111 Force two-norm initial, final = 3.36636 8.33925e-11 Force max component initial, final = 2.36944 6.28898e-11 Final line search alpha, max atom move = 1 6.28898e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0335 | 1.0335 | 1.0335 | 0.0 | 81.69 Neigh | 0.073685 | 0.073685 | 0.073685 | 0.0 | 5.82 Comm | 0.0448 | 0.0448 | 0.0448 | 0.0 | 3.54 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.06 Other | | 0.1122 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018123 -829.37989 -829.37989 665.50784 2100.9708 -1890.4923 1786.0449 -829.37989 0 2018200 -829.38457 -829.38457 146.92428 224.70388 134.02336 82.045608 -829.38457 0 2018300 -829.38463 -829.38463 3.6306538 4.4268817 7.4498703 -0.98479058 -829.38463 0 2018400 -829.38463 -829.38463 0.87371226 0.81021408 -0.58372627 2.394649 -829.38463 0 2018500 -829.38463 -829.38463 0.020280468 -0.00048707029 0.12270593 -0.06137746 -829.38463 0 2018600 -829.38463 -829.38463 -0.0060472277 -0.00098529011 -0.0058262 -0.011330193 -829.38463 0 2018700 -829.38463 -829.38463 2.0405818e-05 3.501188e-05 2.042301e-05 5.7825634e-06 -829.38463 0 2018800 -829.38463 -829.38463 4.971903e-07 -7.1962021e-07 7.8692776e-07 1.4242634e-06 -829.38463 0 2018865 -829.38463 -829.38463 -2.2007838e-08 -5.1179856e-08 -8.1963157e-08 6.7119499e-08 -829.38463 0 Loop time of 1.04569 on 1 procs for 742 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 = -829.379892553 -829.384631771 -829.384631771 Force two-norm initial, final = 3.97069 6.31224e-10 Force max component initial, final = 2.46278 1.18314e-10 Final line search alpha, max atom move = 1 1.18314e-10 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83082 | 0.83082 | 0.83082 | 0.0 | 79.45 Neigh | 0.087114 | 0.087114 | 0.087114 | 0.0 | 8.33 Comm | 0.037528 | 0.037528 | 0.037528 | 0.0 | 3.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.06 Other | | 0.08945 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 2018865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018865 -828.97495 -828.97495 1713.7936 2086.2465 -1578.1173 4633.2515 -828.97495 0 2018900 -828.99991 -828.99991 -6.6940349 -229.2981 -9.661557 218.87755 -828.99991 0 2019000 -829.00163 -829.00163 -2.9209072 -4.3194943 18.022012 -22.465239 -829.00163 0 2019100 -829.00164 -829.00164 4.5831608 5.5424259 3.6403741 4.5666824 -829.00164 0 2019200 -829.00165 -829.00165 -2.0131417 2.6033336 -6.4487315 -2.1940271 -829.00165 0 2019300 -829.00165 -829.00165 -0.7906276 0.57513831 -3.4427736 0.49575249 -829.00165 0 2019400 -829.00165 -829.00165 -0.040145364 -0.23748006 0.13058891 -0.013544936 -829.00165 0 2019500 -829.00165 -829.00165 -0.016154044 0.072855344 -0.13048414 0.0091666628 -829.00165 0 2019600 -829.00165 -829.00165 0.048945572 0.02758838 0.022584098 0.096664238 -829.00165 0 2019700 -829.00165 -829.00165 -0.00027744765 -0.001290347 -0.00058910173 0.0010471058 -829.00165 0 2019714 -829.00165 -829.00165 -0.00025573128 -0.00096482487 0.0027636195 -0.0025659885 -829.00165 0 Loop time of 1.29045 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.974947733 -829.001646012 -829.001646012 Force two-norm initial, final = 6.45188 4.63672e-06 Force max component initial, final = 5.43176 3.24157e-06 Final line search alpha, max atom move = 1 3.24157e-06 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95086 | 0.95086 | 0.95086 | 0.0 | 73.68 Neigh | 0.18711 | 0.18711 | 0.18711 | 0.0 | 14.50 Comm | 0.048654 | 0.048654 | 0.048654 | 0.0 | 3.77 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.1028 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 Neighbor list builds = 206 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019714 -828.37122 -828.37122 2626.8119 1791.3962 -1192.2151 7281.2547 -828.37122 0 2019800 -828.43098 -828.43098 64.004852 55.303798 57.447646 79.263113 -828.43098 0 2019900 -828.43229 -828.43229 -1.7118841 -3.8557415 -7.3585555 6.0786447 -828.43229 0 2020000 -828.43231 -828.43231 -2.3337007 2.969507 -11.3605 1.3898911 -828.43231 0 2020100 -828.43231 -828.43231 -1.831982 -3.0690775 -0.15570399 -2.2711644 -828.43231 0 2020200 -828.43231 -828.43231 -0.30482265 -1.5784657 1.0594188 -0.39542101 -828.43231 0 2020300 -828.43231 -828.43231 0.50021815 0.9158917 0.34236389 0.24239886 -828.43231 0 2020400 -828.43231 -828.43231 -0.1743636 -0.099687557 -0.69507971 0.27167646 -828.43231 0 2020500 -828.43231 -828.43231 0.0040220283 -0.0061185478 0.041609717 -0.023425084 -828.43231 0 2020588 -828.43231 -828.43231 -0.0026325408 0.0013640057 0.0017109293 -0.010972557 -828.43231 0 Loop time of 1.28847 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.37121951 -828.432306308 -828.432306308 Force two-norm initial, final = 9.2661 1.4475e-05 Force max component initial, final = 8.53858 1.28657e-05 Final line search alpha, max atom move = 1 1.28657e-05 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97774 | 0.97774 | 0.97774 | 0.0 | 75.88 Neigh | 0.15639 | 0.15639 | 0.15639 | 0.0 | 12.14 Comm | 0.047715 | 0.047715 | 0.047715 | 0.0 | 3.70 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.06 Other | | 0.1057 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2020588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020588 -827.66392 -827.66392 3224.0214 1348.0859 -806.35969 9130.3381 -827.66392 0 2020600 -827.73734 -827.73734 -139.19335 347.4156 -831.80885 66.813193 -827.73734 0 2020700 -827.75379 -827.75379 -15.834284 66.836496 -128.57532 14.235975 -827.75379 0 2020800 -827.75437 -827.75437 -16.682332 -6.1923203 -4.0951435 -39.759533 -827.75437 0 2020900 -827.75441 -827.75441 -6.7792985 -10.380818 -3.4304944 -6.5265827 -827.75441 0 2021000 -827.75441 -827.75441 -0.025872222 0.11134498 0.036954435 -0.22591608 -827.75441 0 2021100 -827.75441 -827.75441 0.077658742 0.03679573 0.099608716 0.09657178 -827.75441 0 2021200 -827.75441 -827.75441 -0.059715734 -0.063947087 -0.061284015 -0.053916101 -827.75441 0 2021300 -827.75441 -827.75441 0.00076883811 -0.0072564141 0.0066514747 0.0029114537 -827.75441 0 2021400 -827.75441 -827.75441 0.00015801375 0.0003921359 -0.00010798981 0.00018989517 -827.75441 0 2021500 -827.75441 -827.75441 -1.837669e-06 -1.3752431e-05 6.9822637e-06 1.2571604e-06 -827.75441 0 2021600 -827.75441 -827.75441 2.8524347e-07 4.005695e-07 1.1959575e-07 3.3556516e-07 -827.75441 0 2021614 -827.75441 -827.75441 -2.6316361e-08 -6.5042945e-08 -3.0458233e-08 1.6552097e-08 -827.75441 0 Loop time of 1.52188 on 1 procs for 1026 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 = -827.663917605 -827.754409591 -827.754409591 Force two-norm initial, final = 11.3229 9.30813e-11 Force max component initial, final = 10.7118 7.63572e-11 Final line search alpha, max atom move = 1 7.63572e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1521 | 1.1521 | 1.1521 | 0.0 | 75.70 Neigh | 0.18777 | 0.18777 | 0.18777 | 0.0 | 12.34 Comm | 0.056509 | 0.056509 | 0.056509 | 0.0 | 3.71 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.06 Other | | 0.1244 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59610 ave 59610 max 59610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59610 Ave neighs/atom = 513.879 Neighbor list builds = 206 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2021614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021614 -826.9392 -826.9392 3453.6567 859.566 -500.15027 10001.554 -826.9392 0 2021700 -827.04254 -827.04254 7.1762383 330.09768 -258.30923 -50.259738 -827.04254 0 2021800 -827.0439 -827.0439 5.8392648 -44.442925 54.382191 7.5785286 -827.0439 0 2021900 -827.04398 -827.04398 -2.4081122 -8.5154601 13.097264 -11.806141 -827.04398 0 2022000 -827.04398 -827.04398 0.54852101 0.89848445 0.57455577 0.17252282 -827.04398 0 2022100 -827.04398 -827.04398 -0.37388664 0.096319953 -2.4216881 1.2037082 -827.04398 0 2022200 -827.04398 -827.04398 1.4012355 1.0017964 0.72747373 2.4744363 -827.04398 0 2022300 -827.04398 -827.04398 -0.037281328 -0.56332607 0.9243021 -0.47282001 -827.04398 0 2022400 -827.04398 -827.04398 -0.03737001 -0.081987014 -0.096458808 0.066335793 -827.04398 0 2022500 -827.04398 -827.04398 0.00038776935 0.0013250445 -0.0064395559 0.0062778195 -827.04398 0 2022600 -827.04398 -827.04398 0.0007457281 -0.0039888964 0.006097549 0.00012853166 -827.04398 0 2022700 -827.04398 -827.04398 -9.1538636e-05 -0.00014543926 -3.9526854e-05 -8.9649794e-05 -827.04398 0 2022800 -827.04398 -827.04398 2.8144121e-08 5.4653618e-09 3.5754734e-08 4.3212268e-08 -827.04398 0 2022810 -827.04398 -827.04398 1.7684535e-08 1.7494283e-09 2.0324919e-08 3.0979258e-08 -827.04398 0 Loop time of 1.72377 on 1 procs for 1196 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.93920483 -827.043984734 -827.043984734 Force two-norm initial, final = 12.2834 5.60838e-11 Force max component initial, final = 11.7405 3.63619e-11 Final line search alpha, max atom move = 1 3.63619e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3362 | 1.3362 | 1.3362 | 0.0 | 77.52 Neigh | 0.17878 | 0.17878 | 0.17878 | 0.0 | 10.37 Comm | 0.063142 | 0.063142 | 0.063142 | 0.0 | 3.66 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.1444 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 197 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2022810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022810 -826.25504 -826.25504 3356.7797 370.17761 -286.9127 9987.0743 -826.25504 0 2022900 -826.35458 -826.35458 24.911275 40.711195 10.788727 23.233904 -826.35458 0 2023000 -826.35659 -826.35659 -0.36793911 -1.581705 2.2958364 -1.8179488 -826.35659 0 2023100 -826.35661 -826.35661 -14.386833 -6.0949637 -10.214665 -26.850871 -826.35661 0 2023200 -826.35661 -826.35661 -2.1625531 -5.0880985 -0.39461075 -1.0049501 -826.35661 0 2023300 -826.35661 -826.35661 -0.070763898 -0.085219254 -0.089652925 -0.037419516 -826.35661 0 2023400 -826.35661 -826.35661 0.0031160278 0.0035212914 0.011466439 -0.0056396466 -826.35661 0 2023500 -826.35661 -826.35661 0.018465741 0.0035754327 0.010112333 0.041709457 -826.35661 0 2023600 -826.35661 -826.35661 -1.0487907e-06 2.0252929e-05 -2.0386793e-05 -3.0125085e-06 -826.35661 0 2023700 -826.35661 -826.35661 -3.1044098e-09 -6.5746296e-09 -7.8308736e-09 5.0922738e-09 -826.35661 0 2023721 -826.35661 -826.35661 -1.5063057e-08 -2.2243595e-08 -2.0948098e-08 -1.9974772e-09 -826.35661 0 Loop time of 1.34079 on 1 procs for 911 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.255041214 -826.356608653 -826.356608653 Force two-norm initial, final = 12.2156 3.85934e-11 Force max component initial, final = 11.7309 2.61474e-11 Final line search alpha, max atom move = 1 2.61474e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 75.88 Neigh | 0.16229 | 0.16229 | 0.16229 | 0.0 | 12.10 Comm | 0.04976 | 0.04976 | 0.04976 | 0.0 | 3.71 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.06 Other | | 0.1104 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59594 ave 59594 max 59594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59594 Ave neighs/atom = 513.741 Neighbor list builds = 178 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 : 2023721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023721 -825.63415 -825.63415 3113.6418 38.42971 -150.55384 9453.0495 -825.63415 0 2023800 -825.72293 -825.72293 302.78733 468.08249 192.63623 247.64328 -825.72293 0 2023900 -825.72376 -825.72376 0.070043288 8.2621412 5.3500284 -13.40204 -825.72376 0 2024000 -825.72378 -825.72378 2.1674626 -0.20487781 -4.9937349 11.701 -825.72378 0 2024100 -825.72378 -825.72378 -0.27090505 -0.30643465 -0.26312458 -0.24315591 -825.72378 0 2024200 -825.72378 -825.72378 -0.088222504 -0.15154023 -0.23214856 0.11902128 -825.72378 0 2024300 -825.72378 -825.72378 -0.054043216 -0.21706525 0.26485528 -0.20991968 -825.72378 0 2024347 -825.72378 -825.72378 0.12241921 -0.035438508 0.23039629 0.17229984 -825.72378 0 Loop time of 0.972392 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 = -825.634149655 -825.723777487 -825.723777487 Force two-norm initial, final = 11.5442 0.000433733 Force max component initial, final = 11.1108 0.000270948 Final line search alpha, max atom move = 1 0.000270948 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70344 | 0.70344 | 0.70344 | 0.0 | 72.34 Neigh | 0.15311 | 0.15311 | 0.15311 | 0.0 | 15.75 Comm | 0.037552 | 0.037552 | 0.037552 | 0.0 | 3.86 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.06 Other | | 0.07762 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59626 ave 59626 max 59626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59626 Ave neighs/atom = 514.017 Neighbor list builds = 168 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024347 -825.08701 -825.08701 2831.3774 -91.697893 -57.104969 8642.9351 -825.08701 0 2024400 -825.1589 -825.1589 39.794058 66.468441 66.605318 -13.691586 -825.1589 0 2024500 -825.16113 -825.16113 -9.1218504 -2.4197 -3.9487491 -20.997102 -825.16113 0 2024600 -825.16116 -825.16116 -7.384651 -10.278809 -2.314923 -9.560221 -825.16116 0 2024700 -825.16117 -825.16117 0.79935783 2.7582205 -2.1870877 1.8269407 -825.16117 0 2024800 -825.16117 -825.16117 0.56967504 0.60610781 1.0240757 0.078841606 -825.16117 0 2024900 -825.16117 -825.16117 0.12844492 0.14721466 -0.10289815 0.34101824 -825.16117 0 2025000 -825.16117 -825.16117 0.020905474 0.50777539 -0.38171317 -0.063345795 -825.16117 0 2025100 -825.16117 -825.16117 0.067012035 0.080979219 0.042539559 0.077517328 -825.16117 0 2025200 -825.16117 -825.16117 0.05847656 0.03735803 0.085668544 0.052403106 -825.16117 0 2025300 -825.16117 -825.16117 0.0024256945 -0.0036210849 -0.0075162272 0.018414396 -825.16117 0 2025400 -825.16117 -825.16117 -0.0010238738 -0.001750448 -0.00048410564 -0.00083706785 -825.16117 0 2025490 -825.16117 -825.16117 1.6831851e-07 1.6317125e-07 1.6022272e-07 1.8156157e-07 -825.16117 0 Loop time of 1.67031 on 1 procs for 1143 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.0870148 -825.16116819 -825.16116819 Force two-norm initial, final = 10.5449 1.55512e-09 Force max component initial, final = 10.1648 3.11227e-10 Final line search alpha, max atom move = 1 3.11227e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2713 | 1.2713 | 1.2713 | 0.0 | 76.11 Neigh | 0.19514 | 0.19514 | 0.19514 | 0.0 | 11.68 Comm | 0.06262 | 0.06262 | 0.06262 | 0.0 | 3.75 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.06 Other | | 0.1401 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7977 ave 7977 max 7977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59572 ave 59572 max 59572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59572 Ave neighs/atom = 513.552 Neighbor list builds = 216 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025490 -824.61641 -824.61641 2465.4583 -240.11826 9.0232784 7627.47 -824.61641 0 2025500 -824.66286 -824.66286 874.81882 1358.576 -267.59611 1533.4766 -824.66286 0 2025600 -824.67399 -824.67399 -99.962397 -97.306924 5.2711361 -207.8514 -824.67399 0 2025700 -824.67419 -824.67419 4.6263955 -26.927389 23.014841 17.791734 -824.67419 0 2025800 -824.6742 -824.6742 -0.13891132 0.15224411 -0.16263646 -0.40634163 -824.6742 0 2025900 -824.6742 -824.6742 -0.079126485 -0.099010682 -0.053012954 -0.085355818 -824.6742 0 2026000 -824.6742 -824.6742 -0.020126585 0.0061289581 -0.073458564 0.00694985 -824.6742 0 2026100 -824.6742 -824.6742 -0.0075806285 0.0092181092 0.041406397 -0.073366392 -824.6742 0 2026200 -824.6742 -824.6742 -0.018190853 -0.018082481 -0.015026795 -0.021463284 -824.6742 0 2026300 -824.6742 -824.6742 0.00054627341 0.0018285133 0.0014425826 -0.0016322758 -824.6742 0 2026400 -824.6742 -824.6742 -7.522137e-07 -7.8590663e-07 -6.3298383e-07 -8.3775063e-07 -824.6742 0 2026411 -824.6742 -824.6742 -1.554712e-06 -1.0956605e-07 -9.8176585e-07 -3.572804e-06 -824.6742 0 Loop time of 1.32885 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.616405906 -824.674199975 -824.674199975 Force two-norm initial, final = 9.30441 5.5265e-09 Force max component initial, final = 8.97586 4.20438e-09 Final line search alpha, max atom move = 1 4.20438e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0243 | 1.0243 | 1.0243 | 0.0 | 77.08 Neigh | 0.14262 | 0.14262 | 0.14262 | 0.0 | 10.73 Comm | 0.04921 | 0.04921 | 0.04921 | 0.0 | 3.70 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.06 Other | | 0.1117 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59476 ave 59476 max 59476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59476 Ave neighs/atom = 512.724 Neighbor list builds = 158 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026411 -824.21891 -824.21891 2063.9732 -330.72345 2.937419 6519.7057 -824.21891 0 2026500 -824.26081 -824.26081 -271.40585 -71.096701 -244.88 -498.24086 -824.26081 0 2026600 -824.26161 -824.26161 6.9288839 9.6323501 9.2293635 1.9249382 -824.26161 0 2026700 -824.26162 -824.26162 -1.3940267 -4.8372352 2.1357357 -1.4805808 -824.26162 0 2026800 -824.26163 -824.26163 0.17470388 0.51531043 0.22121312 -0.21241191 -824.26163 0 2026900 -824.26163 -824.26163 0.10806885 -0.2644384 -0.17314816 0.7617931 -824.26163 0 2026977 -824.26163 -824.26163 -0.03155013 -0.1633605 0.060749028 0.0079610843 -824.26163 0 Loop time of 0.870787 on 1 procs for 566 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 = -824.21891251 -824.26162708 -824.26162708 Force two-norm initial, final = 7.95758 0.000209367 Force max component initial, final = 7.67634 0.000192441 Final line search alpha, max atom move = 1 0.000192441 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63367 | 0.63367 | 0.63367 | 0.0 | 72.77 Neigh | 0.13349 | 0.13349 | 0.13349 | 0.0 | 15.33 Comm | 0.033386 | 0.033386 | 0.033386 | 0.0 | 3.83 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.06 Other | | 0.06965 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 512.172 Neighbor list builds = 148 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 : 2026977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026977 -823.88995 -823.88995 1704.6337 -341.77778 15.083599 5440.5952 -823.88995 0 2027000 -823.91725 -823.91725 -234.27682 -325.65506 173.30934 -550.48473 -823.91725 0 2027100 -823.91991 -823.91991 -40.329258 -10.249527 -67.528535 -43.209712 -823.91991 0 2027200 -823.91999 -823.91999 2.4150844 2.4811789 0.7558635 4.0082107 -823.91999 0 2027300 -823.91999 -823.91999 -5.2842415 -4.6876096 -6.1586452 -5.0064697 -823.91999 0 2027400 -823.92 -823.92 3.4739586 2.9010057 4.7289903 2.7918798 -823.92 0 2027500 -823.92 -823.92 -0.38852515 -0.9186672 0.32842298 -0.57533123 -823.92 0 2027600 -823.92 -823.92 -0.21272378 -0.35329796 -0.13180056 -0.15307283 -823.92 0 2027700 -823.92 -823.92 0.038235536 -0.021123375 -0.14261031 0.27844029 -823.92 0 2027800 -823.92 -823.92 0.023876168 0.013462997 0.033987606 0.0241779 -823.92 0 2027872 -823.92 -823.92 0.018151268 0.025286031 0.0086948391 0.020472933 -823.92 0 Loop time of 1.37233 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.889947599 -823.919996058 -823.919996058 Force two-norm initial, final = 6.64273 3.98933e-05 Force max component initial, final = 6.40876 2.97987e-05 Final line search alpha, max atom move = 1 2.97987e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99366 | 0.99366 | 0.99366 | 0.0 | 72.41 Neigh | 0.21629 | 0.21629 | 0.21629 | 0.0 | 15.76 Comm | 0.052706 | 0.052706 | 0.052706 | 0.0 | 3.84 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.06 Other | | 0.1087 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59444 ave 59444 max 59444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59444 Ave neighs/atom = 512.448 Neighbor list builds = 240 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2027872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027872 -823.62598 -823.62598 1328.9145 -373.27428 -8.8521086 4368.87 -823.62598 0 2027900 -823.6439 -823.6439 -741.82741 -186.72416 -1418.1056 -620.65246 -823.6439 0 2028000 -823.64566 -823.64566 13.031538 16.915834 2.7554265 19.423354 -823.64566 0 2028100 -823.64567 -823.64567 1.2379372 0.71841503 1.5577483 1.4376482 -823.64567 0 2028200 -823.64567 -823.64567 -1.5235344 -2.2015307 -3.3535711 0.98449876 -823.64567 0 2028300 -823.64567 -823.64567 -0.061621981 -0.069886209 -0.052284678 -0.062695056 -823.64567 0 2028400 -823.64567 -823.64567 0.0017329127 -0.002093823 -0.0064052246 0.013697786 -823.64567 0 2028454 -823.64567 -823.64567 -0.016904184 -0.014489627 -0.015996432 -0.020226495 -823.64567 0 Loop time of 0.889955 on 1 procs for 582 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 = -823.625983296 -823.645671038 -823.645671038 Force two-norm initial, final = 5.3422 3.67482e-05 Force max component initial, final = 5.14836 2.38353e-05 Final line search alpha, max atom move = 1 2.38353e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64751 | 0.64751 | 0.64751 | 0.0 | 72.76 Neigh | 0.13706 | 0.13706 | 0.13706 | 0.0 | 15.40 Comm | 0.034057 | 0.034057 | 0.034057 | 0.0 | 3.83 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.06 Other | | 0.07071 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 152 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2028454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028454 -823.42324 -823.42324 1029.4959 -276.4942 -4.922391 3369.9043 -823.42324 0 2028500 -823.43457 -823.43457 -30.1164 -51.190773 -5.2230041 -33.935423 -823.43457 0 2028600 -823.43506 -823.43506 32.746813 71.929119 -7.3592781 33.670598 -823.43506 0 2028700 -823.43508 -823.43508 1.7419757 3.9654678 2.1254275 -0.86496831 -823.43508 0 2028800 -823.43508 -823.43508 6.0808531 5.2492563 7.6610381 5.3322649 -823.43508 0 2028900 -823.43508 -823.43508 0.0017336903 -0.017547109 -0.011550008 0.034298188 -823.43508 0 2029000 -823.43508 -823.43508 0.0136301 0.03094309 0.018935339 -0.0089881291 -823.43508 0 2029100 -823.43508 -823.43508 0.0020585035 -0.0039124276 0.0031394521 0.0069484859 -823.43508 0 2029200 -823.43508 -823.43508 0.009276441 0.0065986852 0.0068432726 0.014387365 -823.43508 0 2029300 -823.43508 -823.43508 -4.5117917e-07 -3.4728475e-07 -6.9091637e-07 -3.153364e-07 -823.43508 0 2029400 -823.43508 -823.43508 -3.4167046e-08 -6.7139316e-07 6.6927166e-07 -1.0037964e-07 -823.43508 0 2029500 -823.43508 -823.43508 -1.6290476e-08 1.9570827e-08 1.8702953e-07 -2.5547179e-07 -823.43508 0 2029511 -823.43508 -823.43508 -1.2536091e-08 -5.9342372e-09 -3.2117538e-08 4.4350199e-10 -823.43508 0 Loop time of 1.48791 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.423244092 -823.435079758 -823.435079758 Force two-norm initial, final = 4.11814 4.47263e-11 Force max component initial, final = 3.97244 3.78689e-11 Final line search alpha, max atom move = 1 3.78689e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1759 | 1.1759 | 1.1759 | 0.0 | 79.03 Neigh | 0.12964 | 0.12964 | 0.12964 | 0.0 | 8.71 Comm | 0.053772 | 0.053772 | 0.053772 | 0.0 | 3.61 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.06 Other | | 0.1274 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59380 ave 59380 max 59380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59380 Ave neighs/atom = 511.897 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029511 -823.27856 -823.27856 736.98766 -199.9418 28.111766 2382.793 -823.27856 0 2029600 -823.28463 -823.28463 -120.3626 -150.13933 -106.54152 -104.40695 -823.28463 0 2029700 -823.28465 -823.28465 1.0680481 -1.3312009 0.69804463 3.8373004 -823.28465 0 2029800 -823.28465 -823.28465 1.8239091 1.5493917 1.7126917 2.2096438 -823.28465 0 2029900 -823.28465 -823.28465 0.014318798 1.3762118 -0.63481034 -0.69844508 -823.28465 0 2030000 -823.28465 -823.28465 -0.63829568 -0.70881015 -0.76078848 -0.4452884 -823.28465 0 2030100 -823.28465 -823.28465 0.029112937 -0.070510612 0.054247959 0.10360146 -823.28465 0 2030200 -823.28465 -823.28465 0.032907221 -0.023075496 0.050100247 0.071696913 -823.28465 0 2030300 -823.28465 -823.28465 -0.00083958763 -0.00099921156 -0.00092112161 -0.00059842973 -823.28465 0 2030400 -823.28465 -823.28465 -5.7916135e-07 1.581606e-05 -1.3673279e-05 -3.8802645e-06 -823.28465 0 2030500 -823.28465 -823.28465 -3.4690989e-07 1.3270911e-06 -2.2462416e-06 -1.2157915e-07 -823.28465 0 2030582 -823.28465 -823.28465 3.9229143e-09 2.1533682e-08 8.7964211e-09 -1.856136e-08 -823.28465 0 Loop time of 1.46783 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.278561434 -823.28465406 -823.28465406 Force two-norm initial, final = 2.91309 6.71922e-11 Force max component initial, final = 2.80955 2.53955e-11 Final line search alpha, max atom move = 1 2.53955e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1929 | 1.1929 | 1.1929 | 0.0 | 81.27 Neigh | 0.092168 | 0.092168 | 0.092168 | 0.0 | 6.28 Comm | 0.052001 | 0.052001 | 0.052001 | 0.0 | 3.54 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.1297 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59396 ave 59396 max 59396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59396 Ave neighs/atom = 512.034 Neighbor list builds = 102 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030582 -823.19071 -823.19071 418.0472 -158.70889 4.8447944 1408.0057 -823.19071 0 2030600 -823.19265 -823.19265 -49.843481 -198.66488 35.08862 14.045818 -823.19265 0 2030700 -823.19294 -823.19294 3.766542 3.7068371 4.6996928 2.8930962 -823.19294 0 2030800 -823.19294 -823.19294 -0.21126002 0.060685756 -1.4916706 0.79720477 -823.19294 0 2030900 -823.19294 -823.19294 -0.51503509 0.75838978 -1.6253563 -0.67813876 -823.19294 0 2031000 -823.19294 -823.19294 0.0057590206 0.0042462528 0.0058757835 0.0071550255 -823.19294 0 2031100 -823.19294 -823.19294 4.5560329e-06 -4.3870033e-05 5.2349447e-05 5.188685e-06 -823.19294 0 2031200 -823.19294 -823.19294 1.0826172e-07 -1.0826334e-07 1.1966456e-07 3.1338395e-07 -823.19294 0 2031286 -823.19294 -823.19294 -8.1768208e-09 1.0224218e-08 -1.2007519e-08 -2.2747162e-08 -823.19294 0 Loop time of 0.978056 on 1 procs for 704 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 = -823.190709946 -823.192942646 -823.192942646 Force two-norm initial, final = 1.72855 3.77272e-11 Force max component initial, final = 1.66049 2.68263e-11 Final line search alpha, max atom move = 1 2.68263e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78191 | 0.78191 | 0.78191 | 0.0 | 79.95 Neigh | 0.07414 | 0.07414 | 0.07414 | 0.0 | 7.58 Comm | 0.035419 | 0.035419 | 0.035419 | 0.0 | 3.62 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.06 Other | | 0.08585 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59348 ave 59348 max 59348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59348 Ave neighs/atom = 511.621 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031286 -823.15725 -823.15725 192.64811 0.20870486 6.4446262 571.29099 -823.15725 0 2031300 -823.15754 -823.15754 -69.46528 150.54092 -299.91745 -59.019311 -823.15754 0 2031400 -823.15759 -823.15759 -6.5758503 -0.98446818 -13.825355 -4.9177275 -823.15759 0 2031500 -823.1576 -823.1576 -2.3620248 0.3278176 -3.6417909 -3.7721011 -823.1576 0 2031600 -823.1576 -823.1576 0.078463404 0.11814216 0.023103911 0.094144137 -823.1576 0 2031700 -823.1576 -823.1576 -0.0062043269 -0.020751592 -0.011210741 0.013349353 -823.1576 0 2031800 -823.1576 -823.1576 -8.1599128e-06 -1.0959751e-05 -7.4630756e-06 -6.0569113e-06 -823.1576 0 2031900 -823.1576 -823.1576 4.6814173e-08 -2.5001187e-08 1.3267882e-07 3.276488e-08 -823.1576 0 2031916 -823.1576 -823.1576 3.5358431e-08 1.2171603e-07 -7.8942279e-08 6.3301543e-08 -823.1576 0 Loop time of 0.854477 on 1 procs for 630 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 = -823.15724756 -823.157595706 -823.157595706 Force two-norm initial, final = 0.694913 1.95403e-10 Force max component initial, final = 0.67381 1.43565e-10 Final line search alpha, max atom move = 1 1.43565e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69255 | 0.69255 | 0.69255 | 0.0 | 81.05 Neigh | 0.053732 | 0.053732 | 0.053732 | 0.0 | 6.29 Comm | 0.03084 | 0.03084 | 0.03084 | 0.0 | 3.61 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.07 Other | | 0.07665 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59300 ave 59300 max 59300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59300 Ave neighs/atom = 511.207 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 : 2031916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031916 -823.17805 -823.17805 -120.9376 6.6456923 -31.742032 -337.71646 -823.17805 0 2032000 -823.17817 -823.17817 1.0126691 2.676307 0.033849735 0.32785057 -823.17817 0 2032100 -823.17817 -823.17817 -0.075474043 -0.12561408 -0.14381071 0.043002653 -823.17817 0 2032200 -823.17817 -823.17817 -0.0029181445 0.11955008 -0.27044268 0.14213816 -823.17817 0 2032300 -823.17817 -823.17817 0.0065467017 -0.021777396 0.018657425 0.022760076 -823.17817 0 2032349 -823.17817 -823.17817 0.0012168431 0.0028236914 0.0051174098 -0.0042905718 -823.17817 0 Loop time of 0.628818 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.178046418 -823.17816833 -823.17816833 Force two-norm initial, final = 0.412207 1.78815e-05 Force max component initial, final = 0.39834 6.03588e-06 Final line search alpha, max atom move = 1 6.03588e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47535 | 0.47535 | 0.47535 | 0.0 | 75.59 Neigh | 0.076938 | 0.076938 | 0.076938 | 0.0 | 12.24 Comm | 0.023718 | 0.023718 | 0.023718 | 0.0 | 3.77 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.06 Other | | 0.05237 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59332 ave 59332 max 59332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59332 Ave neighs/atom = 511.483 Neighbor list builds = 86 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2032349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032349 -823.25339 -823.25339 -383.08656 95.584848 -52.275886 -1192.5686 -823.25339 0 2032400 -823.25492 -823.25492 -3.7658028 -18.964558 2.4317533 5.2353962 -823.25492 0 2032500 -823.25499 -823.25499 0.051180445 4.7536748 7.9351611 -12.535295 -823.25499 0 2032600 -823.25499 -823.25499 -0.95518953 -0.46804899 -1.4630426 -0.934477 -823.25499 0 2032700 -823.25499 -823.25499 -0.057115496 -0.2947517 -0.15582359 0.2792288 -823.25499 0 2032800 -823.25499 -823.25499 0.53649854 1.2096752 0.72146258 -0.32164219 -823.25499 0 2032900 -823.25499 -823.25499 0.011038204 0.050660993 -0.019430428 0.0018840448 -823.25499 0 2033000 -823.25499 -823.25499 0.0049263386 0.0066261798 -0.001396412 0.0095492481 -823.25499 0 2033100 -823.25499 -823.25499 -7.4867083e-06 6.2076845e-05 0.00020505435 -0.00028959132 -823.25499 0 2033200 -823.25499 -823.25499 1.1206023e-07 1.6867763e-07 -6.0020039e-09 1.7350507e-07 -823.25499 0 2033300 -823.25499 -823.25499 3.1668936e-08 5.3593217e-08 -6.0054241e-09 4.7419016e-08 -823.25499 0 2033328 -823.25499 -823.25499 1.3231841e-08 -6.209003e-09 1.534199e-08 3.0562537e-08 -823.25499 0 Loop time of 1.34496 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.253394043 -823.254990274 -823.254990274 Force two-norm initial, final = 1.45721 5.75945e-11 Force max component initial, final = 1.4066 3.60474e-11 Final line search alpha, max atom move = 1 3.60474e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0787 | 1.0787 | 1.0787 | 0.0 | 80.20 Neigh | 0.098545 | 0.098545 | 0.098545 | 0.0 | 7.33 Comm | 0.048524 | 0.048524 | 0.048524 | 0.0 | 3.61 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.06 Other | | 0.1182 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59364 ave 59364 max 59364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59364 Ave neighs/atom = 511.759 Neighbor list builds = 110 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2033328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033328 -823.38514 -823.38514 -603.4147 171.2384 -13.156051 -1968.3265 -823.38514 0 2033400 -823.38969 -823.38969 19.732146 126.79333 -63.597824 -3.9990674 -823.38969 0 2033500 -823.38977 -823.38977 -12.316608 -21.683093 7.7281245 -22.994854 -823.38977 0 2033600 -823.38978 -823.38978 -0.50547728 5.067494 -4.3754994 -2.2084264 -823.38978 0 2033700 -823.38978 -823.38978 -0.37228689 -0.66638016 -0.93342563 0.48294513 -823.38978 0 2033800 -823.38978 -823.38978 -0.078783456 -0.079825973 0.082550376 -0.23907477 -823.38978 0 2033900 -823.38978 -823.38978 -0.01832834 0.035850553 -0.049413001 -0.041422573 -823.38978 0 2033987 -823.38978 -823.38978 0.014636983 0.0057566153 0.034659056 0.0034952771 -823.38978 0 Loop time of 0.96679 on 1 procs for 659 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 = -823.38514351 -823.389775575 -823.389775575 Force two-norm initial, final = 2.40926 7.00905e-05 Force max component initial, final = 2.32135 4.08693e-05 Final line search alpha, max atom move = 1 4.08693e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7245 | 0.7245 | 0.7245 | 0.0 | 74.94 Neigh | 0.12521 | 0.12521 | 0.12521 | 0.0 | 12.95 Comm | 0.036708 | 0.036708 | 0.036708 | 0.0 | 3.80 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.06 Other | | 0.07971 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59349 ave 59349 max 59349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59349 Ave neighs/atom = 511.629 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 : 2033987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033987 -823.57484 -823.57484 -878.99302 221.30839 -16.163362 -2842.1241 -823.57484 0 2034000 -823.58242 -823.58242 -140.35482 -124.88358 -127.077 -169.10388 -823.58242 0 2034100 -823.58431 -823.58431 9.0548987 -43.180964 17.288043 53.057617 -823.58431 0 2034200 -823.58438 -823.58438 0.90818807 2.8622515 -4.781894 4.6442067 -823.58438 0 2034300 -823.58438 -823.58438 0.41675047 1.2285824 -0.89069566 0.91236462 -823.58438 0 2034400 -823.58438 -823.58438 0.00099364819 0.0053917509 0.0027917704 -0.0052025768 -823.58438 0 2034500 -823.58438 -823.58438 6.1907807e-05 0.00018555282 -1.5976312e-05 1.6146909e-05 -823.58438 0 2034600 -823.58438 -823.58438 2.3732894e-05 1.9751788e-05 1.6634191e-05 3.4812702e-05 -823.58438 0 2034700 -823.58438 -823.58438 -7.1928026e-09 1.82834e-06 5.2799826e-07 -2.3779167e-06 -823.58438 0 2034707 -823.58438 -823.58438 -3.2160599e-06 -8.7154783e-07 -7.0968884e-06 -1.6797434e-06 -823.58438 0 Loop time of 1.07893 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 = -823.574836589 -823.58438026 -823.58438026 Force two-norm initial, final = 3.47163 8.67944e-09 Force max component initial, final = 3.35132 8.36658e-09 Final line search alpha, max atom move = 1 8.36658e-09 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79069 | 0.79069 | 0.79069 | 0.0 | 73.28 Neigh | 0.1585 | 0.1585 | 0.1585 | 0.0 | 14.69 Comm | 0.04145 | 0.04145 | 0.04145 | 0.0 | 3.84 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.06 Other | | 0.08751 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59317 ave 59317 max 59317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59317 Ave neighs/atom = 511.353 Neighbor list builds = 177 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034707 -823.82531 -823.82531 -1127.4554 269.7074 4.4871875 -3656.5607 -823.82531 0 2034800 -823.84124 -823.84124 -97.403569 147.80313 -301.39803 -138.61581 -823.84124 0 2034900 -823.84144 -823.84144 11.636419 5.9896661 17.952765 10.966826 -823.84144 0 2035000 -823.84144 -823.84144 -0.34414879 -0.62331425 -0.83150331 0.42237119 -823.84144 0 2035100 -823.84145 -823.84145 -0.033288985 -0.44220665 -0.44225257 0.78459226 -823.84145 0 2035200 -823.84145 -823.84145 -0.17198701 0.10053177 -0.41586461 -0.20062818 -823.84145 0 2035300 -823.84145 -823.84145 -0.15892173 -0.26425739 -0.045780791 -0.16672701 -823.84145 0 2035400 -823.84145 -823.84145 0.070294186 0.089393705 0.1454714 -0.023982548 -823.84145 0 2035500 -823.84145 -823.84145 -0.0026091337 -0.0016148047 -0.0033229276 -0.0028896687 -823.84145 0 2035600 -823.84145 -823.84145 -2.3597479e-06 -2.0721747e-06 5.0503839e-08 -5.0575729e-06 -823.84145 0 2035682 -823.84145 -823.84145 2.6135976e-08 -5.6390225e-07 6.2063478e-07 2.1675399e-08 -823.84145 0 Loop time of 1.37759 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.825310366 -823.841445482 -823.841445482 Force two-norm initial, final = 4.46568 1.05584e-09 Force max component initial, final = 4.31064 7.31451e-10 Final line search alpha, max atom move = 1 7.31451e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0871 | 1.0871 | 1.0871 | 0.0 | 78.91 Neigh | 0.12219 | 0.12219 | 0.12219 | 0.0 | 8.87 Comm | 0.049797 | 0.049797 | 0.049797 | 0.0 | 3.61 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.06 Other | | 0.1175 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59333 ave 59333 max 59333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59333 Ave neighs/atom = 511.491 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 : 2035682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035682 -824.14006 -824.14006 -1378.5851 310.93833 3.2569682 -4449.9506 -824.14006 0 2035700 -824.16072 -824.16072 -8.6722708 -43.646339 105.50921 -87.879681 -824.16072 0 2035800 -824.16454 -824.16454 -46.347182 -76.959624 -15.506414 -46.575508 -824.16454 0 2035900 -824.16457 -824.16457 -5.8623599 -9.2136697 -2.4951045 -5.8783056 -824.16457 0 2036000 -824.16457 -824.16457 2.9758084 -2.2280133 5.5109578 5.6444808 -824.16457 0 2036100 -824.16458 -824.16458 -2.1948861 -5.2484638 2.6502749 -3.9864693 -824.16458 0 2036200 -824.16458 -824.16458 -0.13721217 0.02993216 -0.45747791 0.015909247 -824.16458 0 2036300 -824.16458 -824.16458 5.2074884e-05 -0.0011845528 -0.013151495 0.014492273 -824.16458 0 2036400 -824.16458 -824.16458 0.012723957 0.022429448 -0.016617164 0.032359587 -824.16458 0 2036500 -824.16458 -824.16458 0.00021186685 0.00029989895 8.5666695e-05 0.00025003489 -824.16458 0 2036600 -824.16458 -824.16458 1.3997796e-06 8.4170903e-07 5.5240717e-06 -2.166442e-06 -824.16458 0 2036700 -824.16458 -824.16458 -8.4408685e-08 -8.5377989e-08 2.4075927e-08 -1.9192399e-07 -824.16458 0 2036791 -824.16458 -824.16458 -1.7578072e-09 -5.0399007e-09 -3.4701686e-09 3.2366478e-09 -824.16458 0 Loop time of 1.55714 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.14006015 -824.164575658 -824.164575658 Force two-norm initial, final = 5.43506 1.73982e-11 Force max component initial, final = 5.24435 5.93715e-12 Final line search alpha, max atom move = 1 5.93715e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2196 | 1.2196 | 1.2196 | 0.0 | 78.33 Neigh | 0.14513 | 0.14513 | 0.14513 | 0.0 | 9.32 Comm | 0.057177 | 0.057177 | 0.057177 | 0.0 | 3.67 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.06 Other | | 0.134 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59333 ave 59333 max 59333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59333 Ave neighs/atom = 511.491 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036791 -824.52329 -824.52329 -1644.1568 300.96006 9.4061586 -5242.8366 -824.52329 0 2036800 -824.54707 -824.54707 1196.3878 519.7853 2524.5001 544.87793 -824.54707 0 2036900 -824.55774 -824.55774 -82.834852 93.887877 -203.55381 -138.83863 -824.55774 0 2037000 -824.55807 -824.55807 4.7180642 4.7108724 1.1515508 8.2917694 -824.55807 0 2037100 -824.55808 -824.55808 -7.0423923 -26.449218 -3.6203912 8.942432 -824.55808 0 2037200 -824.55808 -824.55808 -4.0531314 -10.224276 0.98077071 -2.915889 -824.55808 0 2037300 -824.55808 -824.55808 0.43894285 1.384209 -0.045310159 -0.022070243 -824.55808 0 2037400 -824.55808 -824.55808 -0.26787363 -0.37741324 -0.87246901 0.44626138 -824.55808 0 2037500 -824.55808 -824.55808 -0.028647926 -0.015022098 0.013108852 -0.084030531 -824.55808 0 2037600 -824.55808 -824.55808 -0.032105962 -0.017644431 -0.035994953 -0.042678503 -824.55808 0 2037700 -824.55808 -824.55808 0.00017419101 8.1884578e-05 -0.00018568768 0.00062637613 -824.55808 0 2037800 -824.55808 -824.55808 4.1888768e-05 0.00013017761 0.00011758002 -0.00012209133 -824.55808 0 2037900 -824.55808 -824.55808 7.4611864e-07 8.6109079e-07 8.0378627e-07 5.7347886e-07 -824.55808 0 2038000 -824.55808 -824.55808 -2.1864651e-08 -2.9884869e-08 1.5556572e-09 -3.7264742e-08 -824.55808 0 2038011 -824.55808 -824.55808 3.4584797e-08 5.7028479e-08 2.833801e-08 1.8387901e-08 -824.55808 0 Loop time of 1.73141 on 1 procs for 1220 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.523290873 -824.558078445 -824.558078445 Force two-norm initial, final = 6.39997 9.8342e-11 Force max component initial, final = 6.17644 6.71505e-11 Final line search alpha, max atom move = 1 6.71505e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3385 | 1.3385 | 1.3385 | 0.0 | 77.31 Neigh | 0.17798 | 0.17798 | 0.17798 | 0.0 | 10.28 Comm | 0.064603 | 0.064603 | 0.064603 | 0.0 | 3.73 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.1491 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59381 ave 59381 max 59381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59381 Ave neighs/atom = 511.905 Neighbor list builds = 198 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2038011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038011 -824.97805 -824.97805 -1930.7704 222.99889 4.9858007 -6020.2958 -824.97805 0 2038100 -825.02416 -825.02416 128.12595 294.24364 -35.17208 125.30628 -825.02416 0 2038200 -825.0247 -825.0247 -14.702593 5.031403 -39.919236 -9.2199451 -825.0247 0 2038300 -825.0249 -825.0249 7.3205593 12.276756 12.357088 -2.6721658 -825.0249 0 2038400 -825.0249 -825.0249 -0.028274775 -0.30063089 0.72846612 -0.51265956 -825.0249 0 2038500 -825.0249 -825.0249 0.025789743 0.021504676 0.027972185 0.027892369 -825.0249 0 2038600 -825.0249 -825.0249 -0.038683878 -0.040027029 -0.036842566 -0.03918204 -825.0249 0 2038700 -825.0249 -825.0249 0.017645766 0.013087627 0.012383171 0.0274665 -825.0249 0 2038800 -825.0249 -825.0249 0.00032521728 0.0032155966 0.0032699202 -0.005509865 -825.0249 0 2038900 -825.0249 -825.0249 -0.0035581859 -0.0046924516 -0.0037850715 -0.0021970347 -825.0249 0 2039000 -825.0249 -825.0249 -1.0009663e-06 -3.2707259e-06 1.0338293e-06 -7.6600218e-07 -825.0249 0 2039100 -825.0249 -825.0249 -7.433503e-08 -1.1262374e-07 -2.5600385e-08 -8.4780962e-08 -825.0249 0 2039181 -825.0249 -825.0249 -7.2683114e-09 -1.9132467e-08 4.1306324e-09 -6.8031e-09 -825.0249 0 Loop time of 1.68618 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -824.978050593 -825.024903798 -825.024903798 Force two-norm initial, final = 7.3435 2.63649e-11 Force max component initial, final = 7.08921 2.25164e-11 Final line search alpha, max atom move = 1 2.25164e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2832 | 1.2832 | 1.2832 | 0.0 | 76.10 Neigh | 0.19475 | 0.19475 | 0.19475 | 0.0 | 11.55 Comm | 0.063831 | 0.063831 | 0.063831 | 0.0 | 3.79 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.06 Other | | 0.1432 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59477 ave 59477 max 59477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59477 Ave neighs/atom = 512.733 Neighbor list builds = 216 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039181 -825.50668 -825.50668 -2210.1956 120.48836 35.149654 -6786.2248 -825.50668 0 2039200 -825.55727 -825.55727 -106.22813 -93.997377 -232.63276 7.9457306 -825.55727 0 2039300 -825.56628 -825.56628 -239.61902 -195.73644 -84.730673 -438.38993 -825.56628 0 2039400 -825.56691 -825.56691 -16.112738 6.34674 -29.818775 -24.866178 -825.56691 0 2039500 -825.56692 -825.56692 -19.457956 -7.5430591 -34.390314 -16.440495 -825.56692 0 2039600 -825.56692 -825.56692 0.29519357 2.1360423 -1.0337386 -0.21672301 -825.56692 0 2039700 -825.56692 -825.56692 -0.082552699 0.22210792 -0.55085308 0.081087068 -825.56692 0 2039800 -825.56692 -825.56692 -0.083499238 -0.010841552 -0.22857767 -0.011078488 -825.56692 0 2039900 -825.56692 -825.56692 0.0025979341 -0.00035995002 0.0050282576 0.0031254948 -825.56692 0 2040000 -825.56692 -825.56692 5.4115689e-06 0.00036437539 0.00027042633 -0.00061856701 -825.56692 0 2040100 -825.56692 -825.56692 -0.0001314175 -0.00013095365 -0.00014300349 -0.00012029536 -825.56692 0 2040113 -825.56692 -825.56692 6.0709692e-05 6.9280151e-05 6.1069893e-05 5.1779031e-05 -825.56692 0 Loop time of 1.40515 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -825.506681205 -825.566923996 -825.566923996 Force two-norm initial, final = 8.27225 2.10107e-07 Force max component initial, final = 7.98703 8.14857e-08 Final line search alpha, max atom move = 1 8.14857e-08 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 73.04 Neigh | 0.20895 | 0.20895 | 0.20895 | 0.0 | 14.87 Comm | 0.054197 | 0.054197 | 0.054197 | 0.0 | 3.86 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.06 Other | | 0.1147 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59482 ave 59482 max 59482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59482 Ave neighs/atom = 512.776 Neighbor list builds = 233 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040113 -826.10762 -826.10762 -2444.5736 -53.10068 68.889604 -7349.5099 -826.10762 0 2040200 -826.17967 -826.17967 -888.17077 -822.50559 -766.28113 -1075.7256 -826.17967 0 2040300 -826.18077 -826.18077 7.5220789 16.70113 -3.3373279 9.2024349 -826.18077 0 2040400 -826.1808 -826.1808 2.1360299 12.465571 -5.630171 -0.42731064 -826.1808 0 2040500 -826.1808 -826.1808 -0.067067173 -0.17277347 0.023634362 -0.052062408 -826.1808 0 2040600 -826.1808 -826.1808 -0.0022529721 -0.10638982 -0.123052 0.2226829 -826.1808 0 2040652 -826.1808 -826.1808 0.00015027845 0.00039098307 0.00020548075 -0.00014562848 -826.1808 0 Loop time of 0.867348 on 1 procs for 539 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 = -826.107623253 -826.180799203 -826.180799203 Force two-norm initial, final = 8.96593 3.62965e-06 Force max component initial, final = 8.64504 8.15329e-07 Final line search alpha, max atom move = 1 8.15329e-07 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60034 | 0.60034 | 0.60034 | 0.0 | 69.22 Neigh | 0.16646 | 0.16646 | 0.16646 | 0.0 | 19.19 Comm | 0.034114 | 0.034114 | 0.034114 | 0.0 | 3.93 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.05 Other | | 0.06587 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59570 ave 59570 max 59570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59570 Ave neighs/atom = 513.534 Neighbor list builds = 186 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040652 -826.77087 -826.77087 -2605.2413 -243.73747 179.73755 -7751.724 -826.77087 0 2040700 -826.84993 -826.84993 88.819624 35.239425 63.915792 167.30366 -826.84993 0 2040800 -826.85443 -826.85443 -3.3086088 -29.107267 64.232146 -45.050706 -826.85443 0 2040900 -826.85447 -826.85447 0.36988345 -0.97241709 4.5725764 -2.4905089 -826.85447 0 2041000 -826.85448 -826.85448 -2.0834281 -2.859771 -2.8602265 -0.53028671 -826.85448 0 2041100 -826.85448 -826.85448 -0.44198695 -0.99390329 0.32579046 -0.65784801 -826.85448 0 2041200 -826.85448 -826.85448 0.32955337 0.32860283 1.0523702 -0.39231296 -826.85448 0 2041300 -826.85448 -826.85448 0.012398971 0.028371209 0.009583157 -0.0007574544 -826.85448 0 2041400 -826.85448 -826.85448 -5.715542e-05 -0.0035565084 0.0034445007 -5.9458578e-05 -826.85448 0 2041500 -826.85448 -826.85448 7.0086411e-08 1.4180273e-07 1.2713509e-08 5.5742999e-08 -826.85448 0 2041509 -826.85448 -826.85448 2.1831715e-07 1.7760065e-07 2.5959403e-07 2.1775678e-07 -826.85448 0 Loop time of 1.30124 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -826.770872681 -826.854476612 -826.854476612 Force two-norm initial, final = 9.46895 5.16946e-10 Force max component initial, final = 9.11253 3.04988e-10 Final line search alpha, max atom move = 1 3.04988e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95397 | 0.95397 | 0.95397 | 0.0 | 73.31 Neigh | 0.19301 | 0.19301 | 0.19301 | 0.0 | 14.83 Comm | 0.049666 | 0.049666 | 0.049666 | 0.0 | 3.82 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.1037 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 214 Dangerous builds = 131 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041509 -827.47238 -827.47238 -2690.9157 -546.20738 327.56592 -7854.1056 -827.47238 0 2041600 -827.55876 -827.55876 -180.5274 184.95673 -869.31946 142.78052 -827.55876 0 2041700 -827.5603 -827.5603 58.020835 36.097889 66.747455 71.217161 -827.5603 0 2041800 -827.56032 -827.56032 5.4129013 -6.0600999 26.360201 -4.0613968 -827.56032 0 2041900 -827.56033 -827.56033 0.091348482 0.8383533 -0.17918439 -0.38512347 -827.56033 0 2042000 -827.56033 -827.56033 -0.37247884 0.30078251 0.1464713 -1.5646903 -827.56033 0 2042100 -827.56033 -827.56033 -0.0016491521 0.00051009546 -0.00066881474 -0.004788737 -827.56033 0 2042200 -827.56033 -827.56033 -1.1632295e-05 -7.0686987e-06 -2.8845874e-05 1.0176878e-06 -827.56033 0 2042286 -827.56033 -827.56033 -2.7492684e-07 3.5122418e-07 -5.4018573e-07 -6.3581895e-07 -827.56033 0 Loop time of 1.16807 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 = -827.472382414 -827.56032549 -827.56032549 Force two-norm initial, final = 9.62288 1.0694e-09 Force max component initial, final = 9.22701 7.4703e-10 Final line search alpha, max atom move = 1 7.4703e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85483 | 0.85483 | 0.85483 | 0.0 | 73.18 Neigh | 0.17332 | 0.17332 | 0.17332 | 0.0 | 14.84 Comm | 0.044853 | 0.044853 | 0.044853 | 0.0 | 3.84 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.05 Other | | 0.09429 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042286 -828.16897 -828.16897 -2616.1342 -922.8047 554.88659 -7480.4844 -828.16897 0 2042300 -828.2356 -828.2356 -2801.2738 -3273.2661 -2387.7129 -2742.8423 -828.2356 0 2042400 -828.24945 -828.24945 -280.49305 -456.02758 -90.537464 -294.9141 -828.24945 0 2042500 -828.25023 -828.25023 14.178749 -37.228452 110.83636 -31.071662 -828.25023 0 2042600 -828.25026 -828.25026 11.400986 10.302902 23.926421 -0.026364844 -828.25026 0 2042700 -828.25026 -828.25026 -0.84402509 -1.68873 -0.093860762 -0.74948447 -828.25026 0 2042800 -828.25026 -828.25026 0.49104015 0.33499734 0.81643428 0.32168883 -828.25026 0 2042900 -828.25026 -828.25026 0.0070559441 0.0045052175 0.010288879 0.0063737355 -828.25026 0 2043000 -828.25026 -828.25026 8.7664642e-07 -2.3711324e-05 -2.2795339e-05 4.9136602e-05 -828.25026 0 2043100 -828.25026 -828.25026 1.925582e-07 2.2400506e-07 6.0222513e-07 -2.4855558e-07 -828.25026 0 2043124 -828.25026 -828.25026 -1.7898619e-08 -1.3729002e-07 -6.3530925e-08 1.4712509e-07 -828.25026 0 Loop time of 1.28561 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.168965563 -828.250261664 -828.250261664 Force two-norm initial, final = 9.23141 2.52817e-10 Force max component initial, final = 8.78248 1.72752e-10 Final line search alpha, max atom move = 1 1.72752e-10 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92353 | 0.92353 | 0.92353 | 0.0 | 71.84 Neigh | 0.20945 | 0.20945 | 0.20945 | 0.0 | 16.29 Comm | 0.049923 | 0.049923 | 0.049923 | 0.0 | 3.88 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.05 Other | | 0.1018 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 234 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043124 -828.79155 -828.79155 -2346.0172 -1353.2996 866.86836 -6551.6205 -828.79155 0 2043200 -828.85147 -828.85147 -161.72136 18.48503 -71.099334 -432.54977 -828.85147 0 2043300 -828.85275 -828.85275 -1.3977148 -10.108524 -4.36084 10.276219 -828.85275 0 2043400 -828.85276 -828.85276 1.0289074 0.28875302 0.78772094 2.0102483 -828.85276 0 2043500 -828.85277 -828.85277 -11.466102 -3.163821 -22.434975 -8.7995094 -828.85277 0 2043600 -828.85277 -828.85277 5.6209181 2.5426352 3.8571389 10.46298 -828.85277 0 2043700 -828.85277 -828.85277 -0.32196295 0.11660545 -0.38980931 -0.69268499 -828.85277 0 2043800 -828.85277 -828.85277 0.0035999321 0.03015885 -0.020502568 0.001143514 -828.85277 0 2043900 -828.85277 -828.85277 -0.0014483788 -0.0043512985 0.0017649751 -0.001758813 -828.85277 0 2044000 -828.85277 -828.85277 3.4579488e-05 6.7494661e-05 7.0453878e-06 2.9198415e-05 -828.85277 0 2044100 -828.85277 -828.85277 2.2268677e-08 2.7849887e-07 -1.0888585e-07 -1.0280699e-07 -828.85277 0 2044148 -828.85277 -828.85277 1.0641225e-08 -1.6316321e-08 -1.7801181e-08 6.6041176e-08 -828.85277 0 Loop time of 1.49421 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.791553111 -828.852767732 -828.852767732 Force two-norm initial, final = 8.22457 9.65772e-11 Force max component initial, final = 7.68744 7.75002e-11 Final line search alpha, max atom move = 1 7.75002e-11 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1296 | 1.1296 | 1.1296 | 0.0 | 75.60 Neigh | 0.18351 | 0.18351 | 0.18351 | 0.0 | 12.28 Comm | 0.0562 | 0.0562 | 0.0562 | 0.0 | 3.76 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.06 Other | | 0.1238 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59786 ave 59786 max 59786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59786 Ave neighs/atom = 515.397 Neighbor list builds = 205 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044148 -829.25668 -829.25668 -1768.3802 -1847.3416 1268.8552 -4726.6542 -829.25668 0 2044200 -829.2874 -829.2874 9.253187 41.388025 -47.258648 33.630184 -829.2874 0 2044300 -829.28856 -829.28856 3.1713891 7.8887636 -28.038751 29.664155 -829.28856 0 2044400 -829.28859 -829.28859 -9.9268967 -6.4917221 -28.955011 5.6660433 -829.28859 0 2044500 -829.28859 -829.28859 0.27954324 1.7059895 1.8561184 -2.7234782 -829.28859 0 2044600 -829.28859 -829.28859 1.9208687 3.8003849 0.92378536 1.0384358 -829.28859 0 2044700 -829.28859 -829.28859 -0.0098209531 -0.010558059 -0.055207782 0.036302982 -829.28859 0 2044800 -829.28859 -829.28859 0.00016222067 0.00034200227 0.00029772065 -0.00015306093 -829.28859 0 2044900 -829.28859 -829.28859 -3.0866786e-06 -4.878877e-06 -1.298676e-06 -3.0824828e-06 -829.28859 0 2044972 -829.28859 -829.28859 2.1368124e-07 1.0673756e-07 5.7526244e-07 -4.0956294e-08 -829.28859 0 Loop time of 1.22772 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 = -829.256678772 -829.288591372 -829.288591372 Force two-norm initial, final = 6.3513 6.90408e-10 Force max component initial, final = 5.54337 6.74291e-10 Final line search alpha, max atom move = 1 6.74291e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91318 | 0.91318 | 0.91318 | 0.0 | 74.38 Neigh | 0.16727 | 0.16727 | 0.16727 | 0.0 | 13.62 Comm | 0.046439 | 0.046439 | 0.046439 | 0.0 | 3.78 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.06 Other | | 0.09996 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 Neighbor list builds = 186 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044972 -829.49509 -829.49509 -863.11699 -1961.7004 1700.216 -2327.8666 -829.49509 0 2045000 -829.50251 -829.50251 -69.481525 -138.40138 -29.211396 -40.831801 -829.50251 0 2045100 -829.50318 -829.50318 4.7511424 -2.1177771 -2.2273129 18.598517 -829.50318 0 2045200 -829.50319 -829.50319 1.4656559 2.0509989 4.6006494 -2.2546806 -829.50319 0 2045300 -829.5032 -829.5032 -0.68940495 0.868515 -3.2073698 0.27063993 -829.5032 0 2045400 -829.5032 -829.5032 3.7808817 4.2069998 2.2717711 4.8638742 -829.5032 0 2045500 -829.5032 -829.5032 0.46362318 0.79291428 -0.20928141 0.80723665 -829.5032 0 2045600 -829.5032 -829.5032 0.026438747 0.051934579 -0.10321585 0.13059751 -829.5032 0 2045700 -829.5032 -829.5032 -0.0010937581 0.018662378 -0.019344223 -0.0025994293 -829.5032 0 2045800 -829.5032 -829.5032 8.8076462e-06 1.2437141e-05 1.1480071e-05 2.5057261e-06 -829.5032 0 2045868 -829.5032 -829.5032 3.109008e-09 -3.0657043e-09 -2.5036696e-08 3.7429424e-08 -829.5032 0 Loop time of 1.30025 on 1 procs for 896 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 = -829.495090191 -829.503195382 -829.503195382 Force two-norm initial, final = 4.17077 1.36627e-10 Force max component initial, final = 2.72917 4.38843e-11 Final line search alpha, max atom move = 1 4.38843e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0187 | 1.0187 | 1.0187 | 0.0 | 78.35 Neigh | 0.12407 | 0.12407 | 0.12407 | 0.0 | 9.54 Comm | 0.047091 | 0.047091 | 0.047091 | 0.0 | 3.62 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.06 Other | | 0.1094 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59970 ave 59970 max 59970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59970 Ave neighs/atom = 516.983 Neighbor list builds = 138 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 : 2045868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.579 | 4.579 | 4.579 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045868 -829.4976 -829.4976 23.933628 -2001.3746 2011.7732 61.402306 -829.4976 0 2045900 -829.49825 -829.49825 3.167388 -3.3507712 9.058999 3.7939363 -829.49825 0 2046000 -829.49825 -829.49825 0.060174765 0.15422567 -0.013954213 0.040252836 -829.49825 0 2046037 -829.49825 -829.49825 -0.33711595 -0.36658431 -0.086999789 -0.55776376 -829.49825 0 Loop time of 0.229828 on 1 procs for 169 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 = -829.49760124 -829.498250985 -829.498250985 Force two-norm initial, final = 3.32726 0.00079416 Force max component initial, final = 2.35821 0.000653813 Final line search alpha, max atom move = 1 0.000653813 Iterations, force evaluations = 169 338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18823 | 0.18823 | 0.18823 | 0.0 | 81.90 Neigh | 0.012645 | 0.012645 | 0.012645 | 0.0 | 5.50 Comm | 0.0081487 | 0.0081487 | 0.0081487 | 0.0 | 3.55 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.07 Other | | 0.02061 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 Neighbor list builds = 14 Dangerous builds = 9 All done Total wall time: 1:05:04 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.01576 4.01576 4.01576 Created orthogonal box = (0 0 0) to (4.91828 2.83957 134.473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.55771 5.67914 6.9555 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 = 12.4057 ghost atom cutoff = 12.4057 binsize = 6.20285, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -813.67762 -813.67762 62449.585 -4928.8382 -4928.8382 197206.43 -813.67762 0 100 -826.21251 -826.21251 346.87041 517.43682 153.80492 369.36949 -826.21251 0 200 -826.3177 -826.3177 183.68407 6.5293897 477.20457 67.318248 -826.3177 0 300 -826.32768 -826.32768 -406.866 -25.487057 -968.15759 -226.95335 -826.32768 0 400 -826.33046 -826.33046 52.332393 -33.908115 183.39194 7.5133572 -826.33046 0 500 -826.33105 -826.33105 26.662441 60.361193 15.775971 3.850159 -826.33105 0 600 -826.33109 -826.33109 -24.817652 -77.994676 -19.598188 23.139907 -826.33109 0 700 -828.13145 -828.13145 -1326.5125 -352.49151 -239.66083 -3387.3851 -828.13145 0 800 -828.60424 -828.60424 801.65886 -2552.1664 -192.99093 5150.134 -828.60424 0 900 -828.98787 -828.98787 944.33826 157.6738 -305.80608 2981.1471 -828.98787 0 1000 -829.06873 -829.06873 403.1089 32.166476 776.8928 400.26744 -829.06873 0 1100 -829.19605 -829.19605 1821.992 696.66495 2661.6482 2107.663 -829.19605 0 1200 -829.27797 -829.27797 -133.77171 -53.788399 -235.61623 -111.91049 -829.27797 0 1300 -829.32229 -829.32229 -107.82529 489.8347 -1021.9882 208.67768 -829.32229 0 1400 -829.32698 -829.32698 -356.42945 -654.01248 -101.71354 -313.56232 -829.32698 0 1500 -829.33039 -829.33039 -3.8226587 21.280047 26.805612 -59.553634 -829.33039 0 1600 -829.33787 -829.33787 -31.595454 49.886329 -145.57679 0.90409405 -829.33787 0 1700 -829.33831 -829.33831 15.218267 34.3072 -10.562838 21.91044 -829.33831 0 1800 -829.33836 -829.33836 12.916702 -6.8075721 35.343043 10.214636 -829.33836 0 1900 -829.33838 -829.33838 -7.5884567 -11.874447 -6.1869021 -4.704021 -829.33838 0 2000 -829.33839 -829.33839 18.767272 24.601049 1.23919 30.461577 -829.33839 0 2100 -829.3384 -829.3384 -7.0036794 13.135881 -36.762936 2.616017 -829.3384 0 2200 -829.33843 -829.33843 -0.37291769 -4.2799944 8.3632466 -5.2020053 -829.33843 0 2300 -829.33843 -829.33843 2.4252017 1.0976109 7.1524876 -0.97449326 -829.33843 0 2400 -829.33843 -829.33843 0.6596643 1.4123226 -0.63128552 1.1979558 -829.33843 0 2500 -829.33843 -829.33843 -0.32312668 -0.2172632 -0.8531156 0.10099878 -829.33843 0 2600 -829.33843 -829.33843 -0.094174103 -0.060914099 -0.061943834 -0.15966438 -829.33843 0 2700 -829.33843 -829.33843 -0.07119375 -0.10063699 0.017011747 -0.129956 -829.33843 0 2800 -829.33843 -829.33843 0.086474213 0.14944535 0.0076859908 0.1022913 -829.33843 0 2900 -829.33843 -829.33843 0.0033706582 0.0090842792 0.0025087618 -0.0014810664 -829.33843 0 2986 -829.33843 -829.33843 -0.0013846634 -0.0046434353 -0.01745937 0.017948815 -829.33843 0 Loop time of 5.18748 on 1 procs for 2986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -813.677615857 -829.338426942 -829.338426942 Force two-norm initial, final = 251.844 3.795e-05 Force max component initial, final = 231.159 2.10391e-05 Final line search alpha, max atom move = 1 2.10391e-05 Iterations, force evaluations = 2986 5965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.266 | 3.266 | 3.266 | 0.0 | 62.96 Neigh | 1.3356 | 1.3356 | 1.3356 | 0.0 | 25.75 Comm | 0.22015 | 0.22015 | 0.22015 | 0.0 | 4.24 Output | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3652 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57043 ave 57043 max 57043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57043 Ave neighs/atom = 491.75 Neighbor list builds = 1479 Dangerous builds = 932 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 : 2986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2986 -813.58531 -813.58531 62131.405 12959.146 -22295.857 195730.92 -813.58531 0 3000 -825.08396 -825.08396 9502.8474 24460.076 -10866.274 14914.74 -825.08396 0 3100 -825.97254 -825.97254 119.245 -885.24013 2510.4531 -1267.478 -825.97254 0 3200 -826.07708 -826.07708 -508.97495 -1348.2778 747.08264 -925.72965 -826.07708 0 3300 -827.93584 -827.93584 -1581.9157 -2178.7882 2663.0682 -5230.0271 -827.93584 0 3400 -828.92959 -828.92959 -3146.8426 -1591.2544 -3937.1208 -3912.1526 -828.92959 0 3500 -829.27915 -829.27915 -228.07934 -377.08032 90.221899 -397.37961 -829.27915 0 3600 -829.42584 -829.42584 -288.66267 140.47751 390.51064 -1396.9762 -829.42584 0 3700 -829.47718 -829.47718 -138.0113 209.72039 -193.5514 -430.20289 -829.47718 0 3800 -829.49735 -829.49735 -50.999997 -43.498323 -19.222725 -90.278943 -829.49735 0 3900 -829.51502 -829.51502 115.97951 -27.033759 286.69478 88.277502 -829.51502 0 4000 -829.52029 -829.52029 -44.63261 -88.643621 -103.28404 58.029828 -829.52029 0 4100 -829.52435 -829.52435 89.453806 160.18312 -46.760384 154.93868 -829.52435 0 4200 -829.5253 -829.5253 70.754171 109.19971 35.186206 67.876598 -829.5253 0 4300 -829.52555 -829.52555 -49.03807 30.224841 -65.374481 -111.96457 -829.52555 0 4400 -829.52569 -829.52569 -5.0950033 -14.911728 2.7663435 -3.1396258 -829.52569 0 4500 -829.52572 -829.52572 -7.379084 29.337859 -27.881811 -23.5933 -829.52572 0 4600 -829.52574 -829.52574 4.2633402 6.9625795 4.3862499 1.4411911 -829.52574 0 4700 -829.52575 -829.52575 4.5793476 5.0051456 -3.2708429 12.00374 -829.52575 0 4800 -829.52575 -829.52575 0.37688571 3.9825717 -0.24276027 -2.6091543 -829.52575 0 4900 -829.52575 -829.52575 -0.60519828 12.605061 -19.240056 4.8193995 -829.52575 0 5000 -829.52576 -829.52576 -11.655798 11.687001 -6.6907844 -39.963612 -829.52576 0 5100 -829.52576 -829.52576 -0.66894273 -0.54320252 -0.67250458 -0.7911211 -829.52576 0 5200 -829.52576 -829.52576 0.23844411 0.93102368 0.22462125 -0.4403126 -829.52576 0 5300 -829.52576 -829.52576 0.34435073 0.049648058 -0.68795494 1.6713591 -829.52576 0 5400 -829.52576 -829.52576 -0.10170794 -0.16386641 -0.25031532 0.10905791 -829.52576 0 5500 -829.52576 -829.52576 0.21180122 0.082361534 0.31486556 0.23817657 -829.52576 0 5600 -829.52576 -829.52576 0.24045943 0.37044825 0.097787882 0.25314216 -829.52576 0 5700 -829.52576 -829.52576 0.047454194 0.11386074 0.11486655 -0.086364706 -829.52576 0 5800 -829.52576 -829.52576 -0.0010712829 0.003553618 0.0054941746 -0.012261641 -829.52576 0 5900 -829.52576 -829.52576 -0.0043366246 -0.0026379223 -0.0061938085 -0.0041781431 -829.52576 0 6000 -829.52576 -829.52576 0.00031237708 -0.0034005773 0.0056608888 -0.0013231802 -829.52576 0 6100 -829.52576 -829.52576 1.1073571e-07 4.9792596e-05 7.7103229e-06 -5.7170712e-05 -829.52576 0 6200 -829.52576 -829.52576 0.00013516613 0.00013003935 0.00013621954 0.00013923952 -829.52576 0 6300 -829.52576 -829.52576 5.1004501e-08 -5.8294919e-08 2.4583561e-07 -3.4527185e-08 -829.52576 0 6400 -829.52576 -829.52576 5.322118e-08 1.2366859e-07 -1.4412433e-07 1.8011928e-07 -829.52576 0 6500 -829.52576 -829.52576 1.1513386e-08 1.5677712e-08 1.0645743e-08 8.2167021e-09 -829.52576 0 6600 -829.52576 -829.52576 5.2842402e-08 5.9590783e-08 3.2181442e-08 6.675498e-08 -829.52576 0 6656 -829.52576 -829.52576 2.0328611e-08 1.1542365e-08 -1.0968423e-08 6.0411893e-08 -829.52576 0 Loop time of 5.85171 on 1 procs for 3670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -813.585305686 -829.525761753 -829.525761753 Force two-norm initial, final = 251.418 7.39344e-11 Force max component initial, final = 229.461 7.08232e-11 Final line search alpha, max atom move = 1 7.08232e-11 Iterations, force evaluations = 3670 7335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0886 | 4.0886 | 4.0886 | 0.0 | 69.87 Neigh | 1.0782 | 1.0782 | 1.0782 | 0.0 | 18.43 Comm | 0.23487 | 0.23487 | 0.23487 | 0.0 | 4.01 Output | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4492 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1197 Dangerous builds = 727 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6656 -829.52309 -829.52309 11.178146 -328.73918 332.5865 29.687116 -829.52309 0 6700 -829.52311 -829.52311 0.83770444 2.8771013 -3.4233953 3.0594073 -829.52311 0 6800 -829.52311 -829.52311 0.026058124 0.035985651 0.055768103 -0.01357938 -829.52311 0 6900 -829.52311 -829.52311 0.061785786 0.037188931 0.0054180998 0.14275033 -829.52311 0 7000 -829.52311 -829.52311 0.046184346 0.019033062 0.061682487 0.057837491 -829.52311 0 7100 -829.52311 -829.52311 -0.0011072635 0.006219405 -0.0011946491 -0.0083465465 -829.52311 0 7200 -829.52311 -829.52311 5.9853878e-06 3.7525578e-05 -2.1113566e-06 -1.7458058e-05 -829.52311 0 7300 -829.52311 -829.52311 1.5167437e-07 7.7159162e-07 5.8382247e-07 -9.0039099e-07 -829.52311 0 7385 -829.52311 -829.52311 2.8723584e-08 2.4719399e-08 -8.3743144e-09 6.9825668e-08 -829.52311 0 Loop time of 0.919821 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 = -829.523089602 -829.523108315 -829.523108315 Force two-norm initial, final = 0.549362 9.89595e-11 Force max component initial, final = 0.389853 8.18487e-11 Final line search alpha, max atom move = 1 8.18487e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79354 | 0.79354 | 0.79354 | 0.0 | 86.27 Neigh | 0.0053778 | 0.0053778 | 0.0053778 | 0.0 | 0.58 Comm | 0.032168 | 0.032168 | 0.032168 | 0.0 | 3.50 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.07 Other | | 0.08797 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 7385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7385 -829.5153 -829.5153 32.652956 -324.89297 336.20571 86.646123 -829.5153 0 7400 -829.51533 -829.51533 6.7230678 9.7491381 4.9613204 5.458745 -829.51533 0 7500 -829.51533 -829.51533 0.14662246 0.075114686 -0.025405304 0.390158 -829.51533 0 7600 -829.51533 -829.51533 0.42043575 0.71702558 0.15432178 0.38995989 -829.51533 0 7700 -829.51533 -829.51533 2.9146511e-05 -0.015059412 -0.0035000503 0.018646902 -829.51533 0 7800 -829.51533 -829.51533 0.0002036322 -0.00037601192 -0.00015477702 0.0011416855 -829.51533 0 7900 -829.51533 -829.51533 9.0039539e-06 4.7686553e-05 8.9722641e-05 -0.00011039733 -829.51533 0 8000 -829.51533 -829.51533 -9.9880273e-08 1.0914132e-08 -2.5619261e-07 -5.4362341e-08 -829.51533 0 8013 -829.51533 -829.51533 -3.9855132e-08 -4.3937053e-08 -3.7402917e-09 -7.1888052e-08 -829.51533 0 Loop time of 0.82152 on 1 procs for 628 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 = -829.51530406 -829.515331592 -829.515331592 Force two-norm initial, final = 0.558232 1.14847e-10 Force max component initial, final = 0.394097 8.42662e-11 Final line search alpha, max atom move = 1 8.42662e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68699 | 0.68699 | 0.68699 | 0.0 | 83.62 Neigh | 0.028474 | 0.028474 | 0.028474 | 0.0 | 3.47 Comm | 0.029357 | 0.029357 | 0.029357 | 0.0 | 3.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.07 Other | | 0.07599 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 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 : 8013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8013 -829.50268 -829.50268 52.967739 -320.40489 338.91625 140.39186 -829.50268 0 8100 -829.50272 -829.50272 -1.5926925 -1.9487628 -1.9307816 -0.89853313 -829.50272 0 8200 -829.50272 -829.50272 -0.15166649 -0.1467663 0.01859412 -0.3268273 -829.50272 0 8300 -829.50272 -829.50272 -0.084769696 0.28888957 -0.44826062 -0.094938041 -829.50272 0 8400 -829.50272 -829.50272 0.018974164 0.017859925 0.029318651 0.0097439167 -829.50272 0 8500 -829.50272 -829.50272 0.0064233131 -0.023617986 0.041464916 0.0014230085 -829.50272 0 8600 -829.50272 -829.50272 0.00060020397 0.00048993625 0.00052778899 0.00078288668 -829.50272 0 8700 -829.50272 -829.50272 0.00015678553 8.4155875e-05 9.4097245e-05 0.00029210347 -829.50272 0 8800 -829.50272 -829.50272 8.6146991e-09 3.7484794e-08 -7.5947785e-09 -4.045918e-09 -829.50272 0 8859 -829.50272 -829.50272 -4.3662932e-08 -9.5626066e-09 -1.1917522e-07 -2.2509692e-09 -829.50272 0 Loop time of 1.11733 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.502680466 -829.502724141 -829.502724141 Force two-norm initial, final = 0.573137 1.40794e-10 Force max component initial, final = 0.397276 1.39692e-10 Final line search alpha, max atom move = 1 1.39692e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92532 | 0.92532 | 0.92532 | 0.0 | 82.82 Neigh | 0.04807 | 0.04807 | 0.04807 | 0.0 | 4.30 Comm | 0.040347 | 0.040347 | 0.040347 | 0.0 | 3.61 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.07 Other | | 0.1027 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59994 ave 59994 max 59994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59994 Ave neighs/atom = 517.19 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 : 8859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8859 -829.48553 -829.48553 72.039335 -315.33983 340.7223 190.73554 -829.48553 0 8900 -829.48559 -829.48559 -15.008094 -7.4902458 -26.567804 -10.966232 -829.48559 0 9000 -829.4856 -829.4856 0.35050686 0.23988824 0.3249717 0.48666062 -829.4856 0 9100 -829.4856 -829.4856 0.055109654 0.5083382 -0.66869714 0.3256879 -829.4856 0 9200 -829.4856 -829.4856 -0.22192487 -0.16629766 -0.26806233 -0.23141463 -829.4856 0 9300 -829.4856 -829.4856 0.059698131 0.025065204 0.11434155 0.039687638 -829.4856 0 9400 -829.4856 -829.4856 -6.2023116e-06 -3.2058052e-05 -8.2175258e-06 2.1668643e-05 -829.4856 0 9500 -829.4856 -829.4856 -4.3629492e-06 5.4433603e-05 -3.8040782e-05 -2.9481669e-05 -829.4856 0 9600 -829.4856 -829.4856 -9.3258284e-09 -7.682763e-08 1.6624248e-08 3.2225896e-08 -829.4856 0 9700 -829.4856 -829.4856 2.0743532e-09 6.7172097e-08 5.4808283e-09 -6.6429866e-08 -829.4856 0 9742 -829.4856 -829.4856 3.6348602e-09 1.0802639e-09 5.7677822e-09 4.0565344e-09 -829.4856 0 Loop time of 1.14306 on 1 procs for 883 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 = -829.485531749 -829.485597376 -829.485597376 Force two-norm initial, final = 0.592272 1.45382e-11 Force max component initial, final = 0.399397 6.76083e-12 Final line search alpha, max atom move = 1 6.76083e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96431 | 0.96431 | 0.96431 | 0.0 | 84.36 Neigh | 0.030353 | 0.030353 | 0.030353 | 0.0 | 2.66 Comm | 0.040668 | 0.040668 | 0.040668 | 0.0 | 3.56 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.07 Other | | 0.1068 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59962 ave 59962 max 59962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59962 Ave neighs/atom = 516.914 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 : 9742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9742 -829.46418 -829.46418 89.804103 -309.7626 341.63748 237.53743 -829.46418 0 9800 -829.46427 -829.46427 -3.936942 18.361989 -6.0430159 -24.1298 -829.46427 0 9900 -829.46428 -829.46428 0.3178944 0.29122966 0.4264047 0.23604885 -829.46428 0 10000 -829.46428 -829.46428 0.25121323 0.69587544 -0.10197354 0.15973779 -829.46428 0 10100 -829.46428 -829.46428 0.092545791 0.1850477 0.081601685 0.010987987 -829.46428 0 10200 -829.46428 -829.46428 -0.0082193395 -0.0077089829 -0.0082121063 -0.0087369294 -829.46428 0 10300 -829.46428 -829.46428 8.206432e-05 6.1855042e-05 8.3014061e-05 0.00010132386 -829.46428 0 10400 -829.46428 -829.46428 -7.99403e-06 -3.119073e-06 -1.297024e-05 -7.8927776e-06 -829.46428 0 10500 -829.46428 -829.46428 5.9345039e-09 2.1179196e-08 -4.3087844e-08 3.971216e-08 -829.46428 0 10528 -829.46428 -829.46428 1.9611483e-08 -2.7363291e-08 2.2389928e-08 6.3807811e-08 -829.46428 0 Loop time of 1.03923 on 1 procs for 786 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 = -829.464184717 -829.464276611 -829.464276611 Force two-norm initial, final = 0.613968 8.96128e-11 Force max component initial, final = 0.400475 7.47964e-11 Final line search alpha, max atom move = 1 7.47964e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86098 | 0.86098 | 0.86098 | 0.0 | 82.85 Neigh | 0.044603 | 0.044603 | 0.044603 | 0.0 | 4.29 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 3.62 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.06 Other | | 0.09521 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59898 ave 59898 max 59898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59898 Ave neighs/atom = 516.362 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 : 10528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10528 -829.43898 -829.43898 106.21729 -303.73667 341.68385 280.7047 -829.43898 0 10600 -829.43909 -829.43909 2.0031431 -2.3167617 0.62803698 7.6981541 -829.43909 0 10700 -829.4391 -829.4391 1.2245883 0.6965734 1.334568 1.6426234 -829.4391 0 10800 -829.4391 -829.4391 0.072870065 0.046890585 0.06907685 0.10264276 -829.4391 0 10813 -829.4391 -829.4391 -0.027902348 -0.026040616 -0.12177667 0.064110245 -829.4391 0 Loop time of 0.401356 on 1 procs for 285 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 = -829.438975277 -829.439096333 -829.439096333 Force two-norm initial, final = 0.636801 0.000197677 Force max component initial, final = 0.400535 0.000142748 Final line search alpha, max atom move = 1 0.000142748 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31246 | 0.31246 | 0.31246 | 0.0 | 77.85 Neigh | 0.039237 | 0.039237 | 0.039237 | 0.0 | 9.78 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 3.75 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.06 Other | | 0.03428 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59818 ave 59818 max 59818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59818 Ave neighs/atom = 515.672 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 : 10813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10813 -829.41024 -829.41024 121.22344 -297.34768 340.76706 320.25095 -829.41024 0 10900 -829.41039 -829.41039 -3.4392812 -2.3620242 -6.0411707 -1.9146488 -829.41039 0 11000 -829.4104 -829.4104 -1.7179846 1.5422091 -2.7724159 -3.923747 -829.4104 0 11100 -829.4104 -829.4104 -0.32773984 0.12940485 -0.23955928 -0.87306509 -829.4104 0 11200 -829.4104 -829.4104 -0.013616558 -0.014326875 -0.013305362 -0.013217436 -829.4104 0 11300 -829.4104 -829.4104 -1.5561539e-06 -5.0881648e-06 2.5833202e-06 -2.163617e-06 -829.4104 0 11400 -829.4104 -829.4104 -1.5958511e-07 -1.0714822e-08 -4.0136116e-07 -6.6679335e-08 -829.4104 0 11500 -829.4104 -829.4104 7.12971e-08 5.2295619e-08 1.562281e-07 5.3675764e-09 -829.4104 0 11518 -829.4104 -829.4104 -5.2228827e-08 -6.3461308e-08 -3.486295e-08 -5.8362223e-08 -829.4104 0 Loop time of 0.940014 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.410244139 -829.410395805 -829.410395805 Force two-norm initial, final = 0.659587 1.15586e-10 Force max component initial, final = 0.399468 7.43981e-11 Final line search alpha, max atom move = 1 7.43981e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77131 | 0.77131 | 0.77131 | 0.0 | 82.05 Neigh | 0.04978 | 0.04978 | 0.04978 | 0.0 | 5.30 Comm | 0.033894 | 0.033894 | 0.033894 | 0.0 | 3.61 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.07 Other | | 0.08425 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 11518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11518 -829.37833 -829.37833 134.89753 -290.58023 339.29325 355.97958 -829.37833 0 11600 -829.37851 -829.37851 -6.2987111 -13.836883 -3.5955897 -1.4636611 -829.37851 0 11700 -829.37852 -829.37852 0.023855043 0.12460221 -0.083307873 0.030270792 -829.37852 0 11800 -829.37852 -829.37852 -0.21826278 -0.525368 -0.069966725 -0.059453617 -829.37852 0 11900 -829.37852 -829.37852 0.00016658012 -0.00026800804 -0.00012386234 0.00089161072 -829.37852 0 12000 -829.37852 -829.37852 -4.4856104e-07 -3.0150679e-06 2.4993736e-06 -8.2998883e-07 -829.37852 0 12062 -829.37852 -829.37852 -3.0746067e-07 -3.2850531e-07 -4.5170944e-07 -1.4216726e-07 -829.37852 0 Loop time of 0.736004 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.378332029 -829.378515028 -829.378515028 Force two-norm initial, final = 0.681534 6.78134e-10 Force max component initial, final = 0.41731 5.29526e-10 Final line search alpha, max atom move = 1 5.29526e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5955 | 0.5955 | 0.5955 | 0.0 | 80.91 Neigh | 0.048167 | 0.048167 | 0.048167 | 0.0 | 6.54 Comm | 0.026634 | 0.026634 | 0.026634 | 0.0 | 3.62 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.07 Other | | 0.06511 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 12062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12062 -829.34358 -829.34358 147.15822 -283.56201 336.93162 388.10505 -829.34358 0 12100 -829.34378 -829.34378 12.270004 57.508811 -15.646536 -5.0522642 -829.34378 0 12200 -829.34379 -829.34379 -0.64711989 0.33765134 -0.12946973 -2.1495413 -829.34379 0 12300 -829.34379 -829.34379 -0.23759514 -0.43043279 -0.22290859 -0.059444022 -829.34379 0 12400 -829.34379 -829.34379 -0.034298781 -0.054403036 0.047504384 -0.09599769 -829.34379 0 12500 -829.34379 -829.34379 -7.2163571e-05 0.00015806399 0.0002942661 -0.00066882081 -829.34379 0 12600 -829.34379 -829.34379 3.8722158e-06 -8.7306636e-06 -1.7252461e-05 3.7599772e-05 -829.34379 0 12700 -829.34379 -829.34379 6.3356232e-08 6.7121358e-08 6.6154631e-08 5.6792706e-08 -829.34379 0 12732 -829.34379 -829.34379 -4.7147588e-08 -1.6871395e-07 8.6248792e-08 -5.8977606e-08 -829.34379 0 Loop time of 0.89187 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.343577629 -829.343791217 -829.343791217 Force two-norm initial, final = 0.70188 2.35573e-10 Force max component initial, final = 0.454981 1.97799e-10 Final line search alpha, max atom move = 1 1.97799e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73421 | 0.73421 | 0.73421 | 0.0 | 82.32 Neigh | 0.044429 | 0.044429 | 0.044429 | 0.0 | 4.98 Comm | 0.031801 | 0.031801 | 0.031801 | 0.0 | 3.57 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.06 Other | | 0.08072 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 12732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12732 -829.30631 -829.30631 158.05115 -276.31869 333.84942 416.62273 -829.30631 0 12800 -829.30655 -829.30655 16.122069 14.345612 41.109409 -7.0888144 -829.30655 0 12900 -829.30656 -829.30656 -3.4983503 -4.2043607 3.9197322 -10.210422 -829.30656 0 13000 -829.30656 -829.30656 -0.15322708 0.063633457 -0.19979174 -0.32352295 -829.30656 0 13100 -829.30656 -829.30656 -0.6889708 -1.0877506 -0.31418816 -0.66497365 -829.30656 0 13200 -829.30656 -829.30656 0.034812176 0.067445501 -0.02585857 0.062849596 -829.30656 0 13300 -829.30656 -829.30656 -0.011306235 -0.089776737 0.018953914 0.036904119 -829.30656 0 13400 -829.30656 -829.30656 -0.02664038 -0.010019544 -0.037701739 -0.032199856 -829.30656 0 13500 -829.30656 -829.30656 -0.003034454 0.003744337 -0.0054444262 -0.0074032729 -829.30656 0 13600 -829.30656 -829.30656 -3.7802716e-05 -4.1733466e-05 -2.8163434e-05 -4.3511247e-05 -829.30656 0 13700 -829.30656 -829.30656 -1.5845467e-08 -2.099189e-08 4.2969082e-08 -6.9513593e-08 -829.30656 0 13800 -829.30656 -829.30656 1.7285712e-08 2.9575911e-08 8.78848e-09 1.3492744e-08 -829.30656 0 13837 -829.30656 -829.30656 3.3324424e-08 5.9854326e-08 6.5449376e-08 -2.5330432e-08 -829.30656 0 Loop time of 1.44424 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.30631297 -829.306555701 -829.306555701 Force two-norm initial, final = 0.72018 1.09011e-10 Force max component initial, final = 0.488425 7.67288e-11 Final line search alpha, max atom move = 1 7.67288e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2098 | 1.2098 | 1.2098 | 0.0 | 83.77 Neigh | 0.049869 | 0.049869 | 0.049869 | 0.0 | 3.45 Comm | 0.051166 | 0.051166 | 0.051166 | 0.0 | 3.54 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.07 Other | | 0.1322 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59770 ave 59770 max 59770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59770 Ave neighs/atom = 515.259 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 : 13837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13837 -829.26686 -829.26686 167.60456 -268.89604 330.09274 441.61699 -829.26686 0 13900 -829.26713 -829.26713 -4.5073712 -18.359618 21.102362 -16.264858 -829.26713 0 14000 -829.26713 -829.26713 -1.0905068 -0.93517597 -1.2839193 -1.0524251 -829.26713 0 14100 -829.26713 -829.26713 -0.2160434 -0.099915702 -0.34225957 -0.20595492 -829.26713 0 14200 -829.26713 -829.26713 -0.00036785221 -0.0031109976 0.001630493 0.000376948 -829.26713 0 14251 -829.26713 -829.26713 0.00038881415 -0.00066576084 -0.00079641571 0.002628619 -829.26713 0 Loop time of 0.570177 on 1 procs for 414 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 = -829.26686159 -829.267131326 -829.267131326 Force two-norm initial, final = 0.736106 3.3929e-06 Force max component initial, final = 0.517741 3.0817e-06 Final line search alpha, max atom move = 1 3.0817e-06 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45295 | 0.45295 | 0.45295 | 0.0 | 79.44 Neigh | 0.046183 | 0.046183 | 0.046183 | 0.0 | 8.10 Comm | 0.020993 | 0.020993 | 0.020993 | 0.0 | 3.68 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.06 Other | | 0.04964 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 14251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14251 -829.22556 -829.22556 187.25594 -234.58303 331.43608 464.91477 -829.22556 0 14300 -829.22584 -829.22584 -116.61953 -119.25213 -137.21754 -93.388937 -829.22584 0 14400 -829.22586 -829.22586 0.24321008 0.48036941 0.43631801 -0.18705717 -829.22586 0 14500 -829.22586 -829.22586 -0.2075682 -0.27533556 -0.22335257 -0.12401648 -829.22586 0 14600 -829.22586 -829.22586 0.13346831 0.44921275 0.40879211 -0.45759994 -829.22586 0 14700 -829.22586 -829.22586 -0.0011982629 0.0038718657 -0.0026478023 -0.004818852 -829.22586 0 14800 -829.22586 -829.22586 -0.0024762027 -0.0076951879 -0.00098813317 0.001254713 -829.22586 0 14900 -829.22586 -829.22586 -3.2668703e-05 -0.00029425637 6.1949226e-05 0.00013430103 -829.22586 0 15000 -829.22586 -829.22586 2.6240839e-07 1.4352956e-07 4.1797108e-07 2.2572453e-07 -829.22586 0 15100 -829.22586 -829.22586 -1.048991e-07 -1.6847414e-07 -5.3075258e-08 -9.3147907e-08 -829.22586 0 15147 -829.22586 -829.22586 -1.3103787e-08 -4.1012087e-08 1.7731984e-08 -1.6031257e-08 -829.22586 0 Loop time of 1.19186 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.225561249 -829.225856459 -829.225856459 Force two-norm initial, final = 0.742296 5.64302e-11 Force max component initial, final = 0.545071 4.80863e-11 Final line search alpha, max atom move = 1 4.80863e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97897 | 0.97897 | 0.97897 | 0.0 | 82.14 Neigh | 0.060546 | 0.060546 | 0.060546 | 0.0 | 5.08 Comm | 0.04281 | 0.04281 | 0.04281 | 0.0 | 3.59 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.07 Other | | 0.1085 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 15147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15147 -829.18272 -829.18272 182.75079 -253.85957 320.66656 481.44539 -829.18272 0 15200 -829.18302 -829.18302 -18.687484 6.0705436 -26.066473 -36.066524 -829.18302 0 15300 -829.18304 -829.18304 -4.152611 -3.9144478 -4.8501661 -3.6932191 -829.18304 0 15400 -829.18304 -829.18304 1.3414591 2.4383451 0.92699556 0.65903654 -829.18304 0 15487 -829.18304 -829.18304 -0.24687561 -0.51635437 -0.073472586 -0.15079989 -829.18304 0 Loop time of 0.497047 on 1 procs for 340 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 = -829.182720344 -829.183035648 -829.183035648 Force two-norm initial, final = 0.760096 0.000666529 Force max component initial, final = 0.56447 0.000605441 Final line search alpha, max atom move = 1 0.000605441 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37214 | 0.37214 | 0.37214 | 0.0 | 74.87 Neigh | 0.064386 | 0.064386 | 0.064386 | 0.0 | 12.95 Comm | 0.019182 | 0.019182 | 0.019182 | 0.0 | 3.86 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.06 Other | | 0.04096 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 15487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15487 -829.13871 -829.13871 222.4148 -192.10256 317.00303 542.34393 -829.13871 0 15500 -829.13899 -829.13899 60.316855 95.840216 20.678677 64.431672 -829.13899 0 15600 -829.13906 -829.13906 -3.2813629 -8.5918532 -1.2593319 0.0070964854 -829.13906 0 15700 -829.13906 -829.13906 0.060227216 0.024211077 -0.058392948 0.21486352 -829.13906 0 15800 -829.13906 -829.13906 0.023407651 -0.0081581785 -0.049633567 0.1280147 -829.13906 0 15900 -829.13906 -829.13906 0.067901224 0.091540147 0.056578047 0.055585478 -829.13906 0 16000 -829.13906 -829.13906 0.00038121002 0.00023420045 0.00045404312 0.00045538649 -829.13906 0 16100 -829.13906 -829.13906 0.00013114609 -0.00013261857 2.2974151e-05 0.00050308269 -829.13906 0 16200 -829.13906 -829.13906 -4.2063203e-09 3.0621051e-06 -6.0679162e-06 2.9931921e-06 -829.13906 0 16245 -829.13906 -829.13906 3.4554032e-06 4.9372358e-06 -6.8479339e-07 6.113767e-06 -829.13906 0 Loop time of 1.00859 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.138709189 -829.13906172 -829.13906172 Force two-norm initial, final = 0.790482 9.32037e-09 Force max component initial, final = 0.635891 7.16826e-09 Final line search alpha, max atom move = 1 7.16826e-09 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82719 | 0.82719 | 0.82719 | 0.0 | 82.01 Neigh | 0.053396 | 0.053396 | 0.053396 | 0.0 | 5.29 Comm | 0.036419 | 0.036419 | 0.036419 | 0.0 | 3.61 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.07 Other | | 0.09077 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 16245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16245 -829.09374 -829.09374 192.86701 -238.50081 309.02768 508.07415 -829.09374 0 16300 -829.09407 -829.09407 13.247418 43.669865 -12.372394 8.4447821 -829.09407 0 16400 -829.09409 -829.09409 -0.75151887 -0.68664886 -0.13620586 -1.4317019 -829.09409 0 16500 -829.09409 -829.09409 0.55940862 0.4634506 1.1374216 0.077353641 -829.09409 0 16600 -829.09409 -829.09409 -1.0980814 -1.1966489 -1.7800954 -0.31750006 -829.09409 0 16622 -829.09409 -829.09409 -0.074941813 0.04222221 0.21469106 -0.48173871 -829.09409 0 Loop time of 0.556371 on 1 procs for 377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.093740377 -829.094087741 -829.094087741 Force two-norm initial, final = 0.77253 0.000634118 Force max component initial, final = 0.595733 0.000564849 Final line search alpha, max atom move = 1 0.000564849 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41246 | 0.41246 | 0.41246 | 0.0 | 74.13 Neigh | 0.076559 | 0.076559 | 0.076559 | 0.0 | 13.76 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 3.86 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.06 Other | | 0.04543 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16622 -829.04799 -829.04799 196.33798 -230.67548 302.83233 516.8571 -829.04799 0 16700 -829.04835 -829.04835 -5.6494016 4.71946 -12.816604 -8.8510612 -829.04835 0 16800 -829.04835 -829.04835 -0.68207544 -0.47401591 0.17095773 -1.7431681 -829.04835 0 16900 -829.04835 -829.04835 -0.18086539 -0.019533957 -0.50605225 -0.017009964 -829.04835 0 17000 -829.04835 -829.04835 -0.20800111 -0.37881549 -0.4849729 0.23978506 -829.04835 0 17100 -829.04835 -829.04835 0.10748164 0.095459311 0.0458655 0.1811201 -829.04835 0 17200 -829.04835 -829.04835 -0.017880129 -0.03272359 -0.022020794 0.001103995 -829.04835 0 17300 -829.04835 -829.04835 -0.00071960181 -0.00087538745 -0.00068954779 -0.0005938702 -829.04835 0 17400 -829.04835 -829.04835 8.2297671e-08 3.0358035e-08 -2.1440172e-08 2.3797515e-07 -829.04835 0 17403 -829.04835 -829.04835 1.370525e-07 -1.3029005e-07 2.1815679e-07 3.2329075e-07 -829.04835 0 Loop time of 1.04222 on 1 procs for 781 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 = -829.047992445 -829.048350867 -829.048350867 Force two-norm initial, final = 0.774653 4.83297e-10 Force max component initial, final = 0.606053 3.79078e-10 Final line search alpha, max atom move = 1 3.79078e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85444 | 0.85444 | 0.85444 | 0.0 | 81.98 Neigh | 0.055732 | 0.055732 | 0.055732 | 0.0 | 5.35 Comm | 0.037418 | 0.037418 | 0.037418 | 0.0 | 3.59 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.09377 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 17403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17403 -829.00176 -829.00176 221.7434 -200.1028 327.67707 537.65592 -829.00176 0 17500 -829.00214 -829.00214 3.4733844 67.771318 -33.238436 -24.11273 -829.00214 0 17600 -829.00214 -829.00214 0.21303388 0.26671293 0.11403494 0.25835378 -829.00214 0 17700 -829.00214 -829.00214 -0.069858751 -0.24599646 -0.33590707 0.37232728 -829.00214 0 17800 -829.00214 -829.00214 0.0082056764 0.18563403 -0.081509262 -0.079507739 -829.00214 0 17900 -829.00214 -829.00214 0.0042068997 0.0044985105 0.0085832986 -0.00046111003 -829.00214 0 18000 -829.00214 -829.00214 1.4117392e-05 3.2681867e-05 1.9957679e-05 -1.0287369e-05 -829.00214 0 18100 -829.00214 -829.00214 -1.1969936e-07 1.3661535e-06 -9.8428565e-07 -7.4096591e-07 -829.00214 0 18126 -829.00214 -829.00214 1.9668547e-06 5.2738185e-07 1.5058257e-06 3.8673567e-06 -829.00214 0 Loop time of 1.00952 on 1 procs for 723 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 = -829.001763396 -829.002138998 -829.002138998 Force two-norm initial, final = 0.796829 5.38605e-09 Force max component initial, final = 0.630463 4.53489e-09 Final line search alpha, max atom move = 1 4.53489e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80338 | 0.80338 | 0.80338 | 0.0 | 79.58 Neigh | 0.082087 | 0.082087 | 0.082087 | 0.0 | 8.13 Comm | 0.036723 | 0.036723 | 0.036723 | 0.0 | 3.64 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.06 Other | | 0.08656 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 18126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18126 -828.9553 -828.9553 200.30271 -215.18005 288.35846 527.72972 -828.9553 0 18200 -828.95568 -828.95568 2.8683694 2.7262979 -2.5964176 8.4752278 -828.95568 0 18300 -828.95568 -828.95568 0.14528512 -0.16301251 0.90050523 -0.30163737 -828.95568 0 18400 -828.95568 -828.95568 0.12357721 0.14273867 -0.081626421 0.30961938 -828.95568 0 18500 -828.95568 -828.95568 0.01844267 -0.058556557 0.15257409 -0.038689525 -828.95568 0 18600 -828.95568 -828.95568 -0.0011862668 0.01522499 -0.005714316 -0.013069475 -828.95568 0 18632 -828.95568 -828.95568 -8.102744e-05 -0.00065059514 -0.00029126096 0.00069877377 -828.95568 0 Loop time of 0.711113 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 = -828.955297949 -828.955681706 -828.955681706 Force two-norm initial, final = 0.771829 2.63083e-06 Force max component initial, final = 0.618848 8.19419e-07 Final line search alpha, max atom move = 1 8.19419e-07 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55178 | 0.55178 | 0.55178 | 0.0 | 77.59 Neigh | 0.071275 | 0.071275 | 0.071275 | 0.0 | 10.02 Comm | 0.026623 | 0.026623 | 0.026623 | 0.0 | 3.74 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.06 Other | | 0.06087 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 18632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18632 -828.90887 -828.90887 200.68196 -207.36545 280.55462 528.8567 -828.90887 0 18700 -828.90923 -828.90923 4.7304835 -5.1560309 -3.3782221 22.725704 -828.90923 0 18800 -828.90924 -828.90924 -0.13219133 -0.12254332 -0.24469744 -0.029333248 -828.90924 0 18900 -828.90924 -828.90924 0.41376215 0.52289319 0.93786493 -0.21947167 -828.90924 0 19000 -828.90924 -828.90924 -1.1679162 -0.70193927 -1.3211083 -1.4807011 -828.90924 0 19100 -828.90924 -828.90924 -0.24283436 -0.058665641 -0.36031008 -0.30952736 -828.90924 0 19200 -828.90924 -828.90924 -0.08410301 -0.11624638 -0.028338045 -0.1077246 -828.90924 0 19300 -828.90924 -828.90924 -0.094660391 -0.072876125 -0.040082356 -0.17102269 -828.90924 0 19387 -828.90924 -828.90924 -0.0083140313 -0.11470669 0.096464779 -0.0067001779 -828.90924 0 Loop time of 1.01623 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.908872059 -828.909242349 -828.909242349 Force two-norm initial, final = 0.766066 0.000179109 Force max component initial, final = 0.620195 0.000134526 Final line search alpha, max atom move = 1 0.000134526 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82384 | 0.82384 | 0.82384 | 0.0 | 81.07 Neigh | 0.064061 | 0.064061 | 0.064061 | 0.0 | 6.30 Comm | 0.037036 | 0.037036 | 0.037036 | 0.0 | 3.64 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.07 Other | | 0.0905 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 19387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19387 -828.86257 -828.86257 246.17431 -175.04155 275.46522 638.09925 -828.86257 0 19400 -828.86288 -828.86288 24.897121 34.603691 13.570995 26.516676 -828.86288 0 19500 -828.86297 -828.86297 0.98559579 20.749322 -4.731257 -13.061278 -828.86297 0 19600 -828.86298 -828.86298 0.25330101 1.2928264 -1.4173146 0.88439113 -828.86298 0 19700 -828.86298 -828.86298 0.20888001 0.23211599 -0.041721371 0.4362454 -828.86298 0 19800 -828.86298 -828.86298 -0.0030051831 -0.012420281 -0.010667439 0.014072171 -828.86298 0 19900 -828.86298 -828.86298 0.00010315225 8.34859e-05 0.00016775792 5.8212929e-05 -828.86298 0 20000 -828.86298 -828.86298 1.9898145e-07 1.5711642e-06 -1.9817657e-06 1.0075459e-06 -828.86298 0 20039 -828.86298 -828.86298 -9.2547148e-09 1.3214546e-08 -3.1698566e-08 -9.2801247e-09 -828.86298 0 Loop time of 0.907752 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.862565823 -828.862975893 -828.862975893 Force two-norm initial, final = 0.861459 9.55451e-11 Force max component initial, final = 0.748332 3.71757e-11 Final line search alpha, max atom move = 1 3.71757e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71121 | 0.71121 | 0.71121 | 0.0 | 78.35 Neigh | 0.083853 | 0.083853 | 0.083853 | 0.0 | 9.24 Comm | 0.033776 | 0.033776 | 0.033776 | 0.0 | 3.72 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.07825 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 20039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20039 -828.81672 -828.81672 199.11192 -191.88641 264.5752 524.64697 -828.81672 0 20100 -828.81707 -828.81707 -2.3431164 -13.925403 -9.4788986 16.374953 -828.81707 0 20200 -828.81708 -828.81708 -0.46074456 -1.1551303 -0.1216717 -0.1054317 -828.81708 0 20300 -828.81708 -828.81708 -0.30358563 0.11956863 -1.1294371 0.09911156 -828.81708 0 20400 -828.81708 -828.81708 -0.021876855 0.11152044 -0.11303596 -0.064115044 -828.81708 0 20500 -828.81708 -828.81708 0.00089240712 0.00047464336 -0.0031283301 0.0053309081 -828.81708 0 20565 -828.81708 -828.81708 -0.00023034405 -0.0003959635 1.9669997e-05 -0.00031473865 -828.81708 0 Loop time of 0.725789 on 1 procs for 526 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 = -828.816721595 -828.817084412 -828.817084412 Force two-norm initial, final = 0.748146 5.96793e-07 Force max component initial, final = 0.615308 4.64415e-07 Final line search alpha, max atom move = 1 4.64415e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57406 | 0.57406 | 0.57406 | 0.0 | 79.09 Neigh | 0.061251 | 0.061251 | 0.061251 | 0.0 | 8.44 Comm | 0.026802 | 0.026802 | 0.026802 | 0.0 | 3.69 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.06 Other | | 0.06312 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 20565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20565 -828.7713 -828.7713 197.36609 -184.36428 256.38584 520.07669 -828.7713 0 20600 -828.77163 -828.77163 63.069258 98.03297 23.856388 67.318416 -828.77163 0 20700 -828.77165 -828.77165 0.4472256 5.1748625 -0.69251457 -3.1406712 -828.77165 0 20800 -828.77165 -828.77165 -2.4285496 -3.4768828 -0.47580485 -3.3329611 -828.77165 0 20900 -828.77165 -828.77165 -0.32124694 -0.22231656 -0.36658101 -0.37484324 -828.77165 0 21000 -828.77165 -828.77165 -0.0034685045 0.046506464 -0.071539167 0.01462719 -828.77165 0 21100 -828.77165 -828.77165 -2.717788e-05 -4.7123011e-05 1.2709696e-05 -4.7120324e-05 -828.77165 0 21200 -828.77165 -828.77165 -2.7076266e-07 -3.3195386e-06 -1.8292936e-06 4.3365442e-06 -828.77165 0 21297 -828.77165 -828.77165 4.2901042e-09 2.0173384e-09 5.2599901e-09 5.5929843e-09 -828.77165 0 Loop time of 0.984678 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.771295708 -828.771651183 -828.771651183 Force two-norm initial, final = 0.736723 1.15322e-11 Force max component initial, final = 0.60997 6.55965e-12 Final line search alpha, max atom move = 1 6.55965e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79809 | 0.79809 | 0.79809 | 0.0 | 81.05 Neigh | 0.062261 | 0.062261 | 0.062261 | 0.0 | 6.32 Comm | 0.035841 | 0.035841 | 0.035841 | 0.0 | 3.64 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.07 Other | | 0.08768 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 21297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21297 -828.72648 -828.72648 194.93915 -176.91506 248.01259 513.71992 -828.72648 0 21300 -828.72652 -828.72652 155.96358 72.656169 47.619604 347.61496 -828.72652 0 21400 -828.72683 -828.72683 -3.2491553 -4.2640409 -4.3274113 -1.1560138 -828.72683 0 21500 -828.72683 -828.72683 0.4324388 0.97211942 -0.089641691 0.41483867 -828.72683 0 21600 -828.72683 -828.72683 0.10263675 0.19349417 0.1066086 0.0078074622 -828.72683 0 21700 -828.72683 -828.72683 0.030176471 -0.011138476 0.13709361 -0.035425721 -828.72683 0 21749 -828.72683 -828.72683 -0.16176505 -0.093961496 -0.25312315 -0.1382105 -828.72683 0 Loop time of 0.629513 on 1 procs for 452 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 = -828.72648451 -828.726830406 -828.726830406 Force two-norm initial, final = 0.723434 0.000373468 Force max component initial, final = 0.602536 0.000296892 Final line search alpha, max atom move = 1 0.000296892 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49255 | 0.49255 | 0.49255 | 0.0 | 78.24 Neigh | 0.058782 | 0.058782 | 0.058782 | 0.0 | 9.34 Comm | 0.023503 | 0.023503 | 0.023503 | 0.0 | 3.73 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.06 Other | | 0.05419 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 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 : 21749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21749 -828.68243 -828.68243 191.72201 -169.63973 239.23064 505.57512 -828.68243 0 21800 -828.68274 -828.68274 -6.4518763 -13.661325 -0.38310657 -5.3111969 -828.68274 0 21900 -828.68276 -828.68276 1.8032124 1.45059 2.8243993 1.1346479 -828.68276 0 22000 -828.68276 -828.68276 0.37730078 0.95860006 1.0020828 -0.82878051 -828.68276 0 22100 -828.68276 -828.68276 -0.065322604 -0.13754955 -0.022350086 -0.036068181 -828.68276 0 22200 -828.68276 -828.68276 -0.049609124 -0.049580168 -0.031634525 -0.06761268 -828.68276 0 22300 -828.68276 -828.68276 -0.0039680974 0.016000577 -0.029546152 0.001641283 -828.68276 0 22400 -828.68276 -828.68276 -0.0018803181 -0.0050066188 0.002801181 -0.0034355165 -828.68276 0 22500 -828.68276 -828.68276 0.0035281568 0.0036534562 0.0034871123 0.0034439018 -828.68276 0 22600 -828.68276 -828.68276 5.3418872e-08 -3.1609413e-07 5.2816281e-07 -5.1812058e-08 -828.68276 0 22622 -828.68276 -828.68276 -1.3094519e-08 -7.3543363e-08 -8.6737929e-09 4.2933599e-08 -828.68276 0 Loop time of 1.18984 on 1 procs for 873 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 = -828.682428988 -828.682763725 -828.682763725 Force two-norm initial, final = 0.708195 1.56048e-10 Force max component initial, final = 0.593004 8.6266e-11 Final line search alpha, max atom move = 1 8.6266e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95304 | 0.95304 | 0.95304 | 0.0 | 80.10 Neigh | 0.086873 | 0.086873 | 0.086873 | 0.0 | 7.30 Comm | 0.043494 | 0.043494 | 0.043494 | 0.0 | 3.66 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.1055 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59706 ave 59706 max 59706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59706 Ave neighs/atom = 514.707 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22622 -828.63926 -828.63926 188.24502 -162.25449 230.81655 496.173 -828.63926 0 22700 -828.63958 -828.63958 -0.63849928 25.80953 -48.457817 20.732789 -828.63958 0 22800 -828.63958 -828.63958 1.188486 0.48945645 1.5459767 1.5300248 -828.63958 0 22900 -828.63958 -828.63958 0.92383528 0.72251808 0.97083304 1.0781547 -828.63958 0 23000 -828.63958 -828.63958 -0.020974502 -0.020655448 -0.02419885 -0.018069207 -828.63958 0 23100 -828.63958 -828.63958 -0.0016683265 -0.033244656 -0.0034663784 0.031706054 -828.63958 0 23200 -828.63958 -828.63958 -0.0012407203 -0.0012364902 -0.0022315798 -0.00025409098 -828.63958 0 23300 -828.63958 -828.63958 -2.5295732e-05 -2.8759317e-05 2.4227156e-06 -4.9550595e-05 -828.63958 0 23400 -828.63958 -828.63958 1.9387821e-08 1.7348654e-07 -1.619026e-07 4.6579529e-08 -828.63958 0 23437 -828.63958 -828.63958 -8.0121772e-08 -3.8370898e-08 -1.0572547e-07 -9.6268949e-08 -828.63958 0 Loop time of 1.11655 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.639259781 -828.639580905 -828.639580905 Force two-norm initial, final = 0.691775 1.9827e-10 Force max component initial, final = 0.581997 1.24016e-10 Final line search alpha, max atom move = 1 1.24016e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88911 | 0.88911 | 0.88911 | 0.0 | 79.63 Neigh | 0.087547 | 0.087547 | 0.087547 | 0.0 | 7.84 Comm | 0.041213 | 0.041213 | 0.041213 | 0.0 | 3.69 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.06 Other | | 0.09784 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 23437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23437 -828.59713 -828.59713 206.87916 -146.39611 267.90958 499.124 -828.59713 0 23500 -828.59744 -828.59744 -3.4631671 1.4720387 -7.0994263 -4.7621137 -828.59744 0 23600 -828.59745 -828.59745 0.20030051 -3.3100056 1.79528 2.1156271 -828.59745 0 23700 -828.59745 -828.59745 -7.0029631e-05 0.012669537 0.010551193 -0.02343082 -828.59745 0 23800 -828.59745 -828.59745 -2.4119008e-05 0.0010683981 -0.0052528639 0.0041121088 -828.59745 0 23900 -828.59745 -828.59745 -1.7169187e-05 -1.695416e-05 -1.6253337e-05 -1.8300065e-05 -828.59745 0 23963 -828.59745 -828.59745 3.5807439e-08 -1.7326395e-08 4.8332351e-08 7.641636e-08 -828.59745 0 Loop time of 0.718147 on 1 procs for 526 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 = -828.597133743 -828.59744979 -828.59744979 Force two-norm initial, final = 0.707378 2.90387e-10 Force max component initial, final = 0.585478 8.9637e-11 Final line search alpha, max atom move = 1 8.9637e-11 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5729 | 0.5729 | 0.5729 | 0.0 | 79.78 Neigh | 0.055212 | 0.055212 | 0.055212 | 0.0 | 7.69 Comm | 0.02637 | 0.02637 | 0.02637 | 0.0 | 3.67 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.06 Other | | 0.06312 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 23963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23963 -828.55614 -828.55614 179.2989 -147.85529 212.91525 472.83673 -828.55614 0 24000 -828.55642 -828.55642 10.067728 -68.026589 55.283041 42.946733 -828.55642 0 24100 -828.55643 -828.55643 -7.0440176 -0.24541424 -0.98155747 -19.905081 -828.55643 0 24196 -828.55643 -828.55643 -0.31327392 0.096927581 -0.22107112 -0.81567823 -828.55643 0 Loop time of 0.357195 on 1 procs for 233 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 = -828.556143525 -828.556434025 -828.556434025 Force two-norm initial, final = 0.653861 0.0010461 Force max component initial, final = 0.554664 0.00095683 Final line search alpha, max atom move = 1 0.00095683 Iterations, force evaluations = 233 466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25426 | 0.25426 | 0.25426 | 0.0 | 71.18 Neigh | 0.060268 | 0.060268 | 0.060268 | 0.0 | 16.87 Comm | 0.014124 | 0.014124 | 0.014124 | 0.0 | 3.95 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.06 Other | | 0.0283 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 24196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24196 -828.51635 -828.51635 173.87504 -140.71771 203.74528 458.59754 -828.51635 0 24200 -828.51641 -828.51641 -316.90681 -568.68905 -453.53625 71.504865 -828.51641 0 24300 -828.51663 -828.51663 -2.7953405 -1.2449679 -2.5852447 -4.5558088 -828.51663 0 24400 -828.51663 -828.51663 1.4018702 2.2949444 0.33938138 1.5712848 -828.51663 0 24500 -828.51663 -828.51663 -0.46342694 -0.93174291 0.16100203 -0.61953994 -828.51663 0 24600 -828.51663 -828.51663 -0.016575841 -0.1780428 0.054221995 0.074093278 -828.51663 0 24700 -828.51663 -828.51663 0.081010488 0.10961715 0.054145122 0.079269195 -828.51663 0 24800 -828.51663 -828.51663 -0.0088628268 -0.0087457306 -0.011112878 -0.0067298723 -828.51663 0 24900 -828.51663 -828.51663 -9.3869817e-05 0.0043674685 -0.0048252554 0.00017617744 -828.51663 0 25000 -828.51663 -828.51663 -6.3940471e-07 -3.5916794e-07 -2.0938489e-06 5.3480265e-07 -828.51663 0 25087 -828.51663 -828.51663 5.2903262e-09 4.463221e-08 5.1615359e-08 -8.037659e-08 -828.51663 0 Loop time of 1.17635 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.516353896 -828.516627054 -828.516627054 Force two-norm initial, final = 0.632164 3.22077e-10 Force max component initial, final = 0.537979 9.42888e-11 Final line search alpha, max atom move = 1 9.42888e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97141 | 0.97141 | 0.97141 | 0.0 | 82.58 Neigh | 0.055272 | 0.055272 | 0.055272 | 0.0 | 4.70 Comm | 0.042058 | 0.042058 | 0.042058 | 0.0 | 3.58 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.07 Other | | 0.1067 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 25087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25087 -828.47789 -828.47789 202.9353 -125.7032 242.85145 491.65766 -828.47789 0 25100 -828.4781 -828.4781 21.425566 20.951379 21.225679 22.099639 -828.4781 0 25200 -828.47816 -828.47816 -1.154872 1.4998379 -3.0785425 -1.8859113 -828.47816 0 25300 -828.47816 -828.47816 1.2979503 -0.39470521 1.1669919 3.1215642 -828.47816 0 25400 -828.47816 -828.47816 -0.055595688 -0.044125508 -0.07498087 -0.047680687 -828.47816 0 25408 -828.47816 -828.47816 -0.0343524 -0.35197957 0.076407035 0.17251534 -828.47816 0 Loop time of 0.460953 on 1 procs for 321 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 = -828.477887235 -828.478163394 -828.478163394 Force two-norm initial, final = 0.678494 0.000473805 Force max component initial, final = 0.57678 0.000412941 Final line search alpha, max atom move = 1 0.000412941 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34913 | 0.34913 | 0.34913 | 0.0 | 75.74 Neigh | 0.055314 | 0.055314 | 0.055314 | 0.0 | 12.00 Comm | 0.017574 | 0.017574 | 0.017574 | 0.0 | 3.81 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.06 Other | | 0.03859 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 25408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25408 -828.44087 -828.44087 162.58087 -127.21374 185.71968 429.23666 -828.44087 0 25500 -828.4411 -828.4411 -0.9718752 0.39893978 -3.2831634 -0.031401987 -828.4411 0 25600 -828.44111 -828.44111 -0.5736174 0.99300976 -0.90095882 -1.8129031 -828.44111 0 25700 -828.44111 -828.44111 -0.022340483 0.039821969 -0.059431343 -0.047412074 -828.44111 0 25800 -828.44111 -828.44111 0.00077472108 0.0046948567 0.0026769125 -0.005047606 -828.44111 0 25900 -828.44111 -828.44111 3.7619445e-06 2.2976401e-05 -2.7031128e-05 1.5340561e-05 -828.44111 0 26000 -828.44111 -828.44111 -1.4400643e-07 9.2910404e-08 -1.3269192e-07 -3.9223777e-07 -828.44111 0 26036 -828.44111 -828.44111 1.7540062e-07 3.1372869e-07 2.9413416e-07 -8.1660991e-08 -828.44111 0 Loop time of 0.860394 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 = -828.440867113 -828.441105356 -828.441105356 Force two-norm initial, final = 0.588046 5.27945e-10 Force max component initial, final = 0.50357 3.68075e-10 Final line search alpha, max atom move = 1 3.68075e-10 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68342 | 0.68342 | 0.68342 | 0.0 | 79.43 Neigh | 0.068744 | 0.068744 | 0.068744 | 0.0 | 7.99 Comm | 0.032285 | 0.032285 | 0.032285 | 0.0 | 3.75 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.06 Other | | 0.07528 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 26036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26036 -828.40528 -828.40528 156.38643 -120.06994 176.55667 412.67255 -828.40528 0 26100 -828.40549 -828.40549 -8.8354323 -1.7995852 -19.078843 -5.6278687 -828.40549 0 26200 -828.4055 -828.4055 -1.2241689 2.2139876 -3.5151013 -2.3713931 -828.4055 0 26300 -828.4055 -828.4055 0.30298979 0.53621436 0.21291315 0.15984186 -828.4055 0 26400 -828.4055 -828.4055 0.0703498 0.087495472 0.0799858 0.043568129 -828.4055 0 26500 -828.4055 -828.4055 0.0021261718 0.0014679801 0.0022354287 0.0026751065 -828.4055 0 26600 -828.4055 -828.4055 4.0079662e-06 2.7649416e-05 -3.7400936e-05 2.1775418e-05 -828.4055 0 26700 -828.4055 -828.4055 6.0207583e-07 1.3247615e-06 4.8886669e-07 -7.4006452e-09 -828.4055 0 26800 -828.4055 -828.4055 4.5484493e-08 2.6151264e-08 6.3149216e-08 4.7153e-08 -828.4055 0 26889 -828.4055 -828.4055 -8.3985127e-09 -9.8949328e-09 -8.8904255e-09 -6.4101797e-09 -828.4055 0 Loop time of 1.15505 on 1 procs for 853 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 = -828.405278849 -828.405498959 -828.405498959 Force two-norm initial, final = 0.563827 3.40034e-11 Force max component initial, final = 0.484153 1.16093e-11 Final line search alpha, max atom move = 1 1.16093e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92702 | 0.92702 | 0.92702 | 0.0 | 80.26 Neigh | 0.082469 | 0.082469 | 0.082469 | 0.0 | 7.14 Comm | 0.042397 | 0.042397 | 0.042397 | 0.0 | 3.67 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.06 Other | | 0.1023 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 26889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26889 -828.37121 -828.37121 149.84852 -113.35468 167.4434 395.45685 -828.37121 0 26900 -828.37137 -828.37137 -30.570392 -43.863116 -34.980524 -12.867535 -828.37137 0 27000 -828.37141 -828.37141 1.6797713 4.698368 2.8917185 -2.5507727 -828.37141 0 27100 -828.37141 -828.37141 -1.0790653 -0.59193848 -2.3349894 -0.31026795 -828.37141 0 27200 -828.37141 -828.37141 -0.030850117 0.015757243 -0.026335868 -0.081971727 -828.37141 0 27300 -828.37141 -828.37141 -9.6345724e-05 -0.00018377718 -0.00021257683 0.00010731683 -828.37141 0 27400 -828.37141 -828.37141 1.140699e-08 -1.5671493e-08 -1.7075728e-07 2.2064974e-07 -828.37141 0 27500 -828.37141 -828.37141 -9.7244599e-09 -4.5853923e-09 -2.1406015e-10 -2.4373927e-08 -828.37141 0 27554 -828.37141 -828.37141 -2.0231646e-08 -2.5979953e-08 -1.8009846e-09 -3.2914001e-08 -828.37141 0 Loop time of 0.899746 on 1 procs for 665 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 = -828.371208421 -828.371410306 -828.371410306 Force two-norm initial, final = 0.539045 5.44085e-11 Force max component initial, final = 0.463968 3.8616e-11 Final line search alpha, max atom move = 1 3.8616e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72387 | 0.72387 | 0.72387 | 0.0 | 80.45 Neigh | 0.062146 | 0.062146 | 0.062146 | 0.0 | 6.91 Comm | 0.033071 | 0.033071 | 0.033071 | 0.0 | 3.68 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.06 Other | | 0.07994 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 27554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27554 -828.33872 -828.33872 143.03048 -106.71338 158.31227 377.49256 -828.33872 0 27600 -828.33889 -828.33889 4.49609 1.7644522 1.7543078 9.9695101 -828.33889 0 27700 -828.3389 -828.3389 -1.4081148 -2.4395582 3.0536518 -4.8384379 -828.3389 0 27800 -828.3389 -828.3389 0.39309872 -0.085568 0.5833195 0.68154465 -828.3389 0 27900 -828.3389 -828.3389 0.0071287289 -0.00085590459 0.02192063 0.00032146091 -828.3389 0 27989 -828.3389 -828.3389 -1.3705992e-06 2.5826752e-05 1.4131968e-05 -4.4070517e-05 -828.3389 0 Loop time of 0.60264 on 1 procs for 435 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 = -828.338715172 -828.338898936 -828.338898936 Force two-norm initial, final = 0.513467 6.45023e-08 Force max component initial, final = 0.442904 5.17068e-08 Final line search alpha, max atom move = 1 5.17068e-08 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47355 | 0.47355 | 0.47355 | 0.0 | 78.58 Neigh | 0.05362 | 0.05362 | 0.05362 | 0.0 | 8.90 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 3.73 Output | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.06 Other | | 0.05258 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59682 ave 59682 max 59682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59682 Ave neighs/atom = 514.5 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 : 27989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27989 -828.30785 -828.30785 135.95909 -100.14299 149.17067 358.8496 -828.30785 0 28000 -828.30798 -828.30798 -27.539176 -33.32397 -39.57052 -9.723037 -828.30798 0 28100 -828.30802 -828.30802 5.3546971 10.311321 2.4025148 3.350255 -828.30802 0 28200 -828.30802 -828.30802 0.87766176 -0.97586036 2.0137578 1.5950879 -828.30802 0 28300 -828.30802 -828.30802 -0.29514982 -0.60020276 0.84272778 -1.1279745 -828.30802 0 28400 -828.30802 -828.30802 -0.033206662 0.0099814274 -0.0050485014 -0.10455291 -828.30802 0 28434 -828.30802 -828.30802 -0.048418426 -0.057450897 -0.04471367 -0.043090711 -828.30802 0 Loop time of 0.611948 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 = -828.30785245 -828.308018355 -828.308018355 Force two-norm initial, final = 0.48717 0.000119872 Force max component initial, final = 0.421042 6.74102e-05 Final line search alpha, max atom move = 1 6.74102e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48515 | 0.48515 | 0.48515 | 0.0 | 79.28 Neigh | 0.049838 | 0.049838 | 0.049838 | 0.0 | 8.14 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 3.71 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.07 Other | | 0.05374 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 28434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28434 -828.27867 -828.27867 128.61047 -93.697587 139.97975 339.54925 -828.27867 0 28500 -828.27881 -828.27881 -1.9642653 -2.009231 -1.8755107 -2.0080542 -828.27881 0 28600 -828.27882 -828.27882 -0.6865505 -0.75085532 -0.68673009 -0.62206608 -828.27882 0 28700 -828.27882 -828.27882 0.19288637 -0.05725423 0.22233174 0.41358161 -828.27882 0 28800 -828.27882 -828.27882 9.614988e-05 -0.010684534 0.018565666 -0.0075926821 -828.27882 0 28900 -828.27882 -828.27882 -1.6088985e-07 5.9409311e-06 -9.1949942e-06 2.7713936e-06 -828.27882 0 29000 -828.27882 -828.27882 -1.9229219e-07 6.7449897e-09 -3.5198849e-07 -2.3163308e-07 -828.27882 0 29100 -828.27882 -828.27882 3.4148094e-09 2.1871791e-09 2.479909e-09 5.5773402e-09 -828.27882 0 29150 -828.27882 -828.27882 1.027655e-08 9.5327439e-09 7.7794272e-09 1.351748e-08 -828.27882 0 Loop time of 0.958216 on 1 procs for 716 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 = -828.278668155 -828.278816545 -828.278816545 Force two-norm initial, final = 0.460172 2.28589e-11 Force max component initial, final = 0.398407 1.58606e-11 Final line search alpha, max atom move = 1 1.58606e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77973 | 0.77973 | 0.77973 | 0.0 | 81.37 Neigh | 0.056904 | 0.056904 | 0.056904 | 0.0 | 5.94 Comm | 0.034747 | 0.034747 | 0.034747 | 0.0 | 3.63 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.06 Other | | 0.08608 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 29150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29150 -828.2512 -828.2512 121.15362 -87.201997 130.87985 319.78299 -828.2512 0 29200 -828.25133 -828.25133 -4.4677995 -14.448413 25.336041 -24.291026 -828.25133 0 29300 -828.25134 -828.25134 -1.7792246 -2.035182 -1.5398348 -1.7626571 -828.25134 0 29400 -828.25134 -828.25134 -0.54867839 -0.023983782 -0.76472739 -0.857324 -828.25134 0 29500 -828.25134 -828.25134 -0.17827373 -0.025862012 -0.45993298 -0.049026189 -828.25134 0 29600 -828.25134 -828.25134 -0.0067596083 0.012972688 -0.079815761 0.046564248 -828.25134 0 29700 -828.25134 -828.25134 -0.0019938243 -0.00049971298 0.0031603454 -0.0086421054 -828.25134 0 29798 -828.25134 -828.25134 5.5001559e-05 0.00019126854 0.00014992789 -0.00017619175 -828.25134 0 Loop time of 0.860587 on 1 procs for 648 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 = -828.251204865 -828.251336418 -828.251336418 Force two-norm initial, final = 0.432688 3.58514e-07 Force max component initial, final = 0.375224 2.24436e-07 Final line search alpha, max atom move = 1 2.24436e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70482 | 0.70482 | 0.70482 | 0.0 | 81.90 Neigh | 0.046329 | 0.046329 | 0.046329 | 0.0 | 5.38 Comm | 0.031117 | 0.031117 | 0.031117 | 0.0 | 3.62 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.06 Other | | 0.07765 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 29798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29798 -828.2255 -828.2255 113.46375 -80.824164 121.74017 299.47523 -828.2255 0 29800 -828.22551 -828.22551 1.3164166 45.79685 11.060621 -52.908221 -828.22551 0 29900 -828.22562 -828.22562 -0.77554085 -3.8815253 -1.9379341 3.4928369 -828.22562 0 30000 -828.22562 -828.22562 -0.40341267 0.18214587 -0.99035349 -0.40203037 -828.22562 0 30100 -828.22562 -828.22562 0.07326016 -0.28771525 0.28394039 0.22355533 -828.22562 0 30200 -828.22562 -828.22562 0.02928959 0.10138799 -0.016245211 0.0027259873 -828.22562 0 30300 -828.22562 -828.22562 0.00089912834 0.00066268284 0.00084033598 0.0011943662 -828.22562 0 30400 -828.22562 -828.22562 0.00025116542 -0.00012052566 0.0004680846 0.00040593733 -828.22562 0 30418 -828.22562 -828.22562 6.2679454e-05 -6.5126982e-05 0.00014887756 0.00010428779 -828.22562 0 Loop time of 0.821534 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 = -828.225500939 -828.225616252 -828.225616252 Force two-norm initial, final = 0.40463 2.9145e-07 Force max component initial, final = 0.351403 1.74695e-07 Final line search alpha, max atom move = 1 1.74695e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67569 | 0.67569 | 0.67569 | 0.0 | 82.25 Neigh | 0.041314 | 0.041314 | 0.041314 | 0.0 | 5.03 Comm | 0.029483 | 0.029483 | 0.029483 | 0.0 | 3.59 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.06 Other | | 0.0744 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 30418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30418 -828.2016 -828.2016 94.157677 -106.39379 111.96788 276.89894 -828.2016 0 30500 -828.2017 -828.2017 -0.91757357 -14.285574 3.857385 7.6754681 -828.2017 0 30600 -828.2017 -828.2017 0.036819763 0.093517659 0.073576132 -0.056634503 -828.2017 0 30700 -828.2017 -828.2017 -0.007830828 -0.030309728 -0.056434208 0.063251452 -828.2017 0 30800 -828.2017 -828.2017 -0.00045042472 -0.00024920829 0.0036148598 -0.0047169257 -828.2017 0 30900 -828.2017 -828.2017 -3.7876188e-05 -0.00013404435 -3.1969546e-05 5.2385332e-05 -828.2017 0 31000 -828.2017 -828.2017 5.030606e-08 9.0360186e-07 -6.6348519e-07 -8.9198491e-08 -828.2017 0 31059 -828.2017 -828.2017 -2.8020202e-08 2.0331746e-07 -5.6240635e-07 2.7502829e-07 -828.2017 0 Loop time of 0.863566 on 1 procs for 641 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 = -828.201601421 -828.201700283 -828.201700283 Force two-norm initial, final = 0.384293 7.74707e-10 Force max component initial, final = 0.324919 6.59949e-10 Final line search alpha, max atom move = 1 6.59949e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69762 | 0.69762 | 0.69762 | 0.0 | 80.78 Neigh | 0.0567 | 0.0567 | 0.0567 | 0.0 | 6.57 Comm | 0.031594 | 0.031594 | 0.031594 | 0.0 | 3.66 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.07695 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 31059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31059 -828.17957 -828.17957 97.506921 -68.525986 103.48681 257.55994 -828.17957 0 31100 -828.17966 -828.17966 24.18553 16.390215 37.088015 19.078359 -828.17966 0 31200 -828.17966 -828.17966 -2.0514512 -3.1331424 -0.93258338 -2.0886277 -828.17966 0 31300 -828.17966 -828.17966 0.5431082 0.67327295 0.71603196 0.2400197 -828.17966 0 31400 -828.17966 -828.17966 -0.18907241 -0.18896097 -0.14958821 -0.22866805 -828.17966 0 31500 -828.17966 -828.17966 -0.065447384 -0.17488073 -0.13421194 0.11275052 -828.17966 0 31600 -828.17966 -828.17966 0.0053574249 -0.0010609023 0.0093412908 0.0077918861 -828.17966 0 31700 -828.17966 -828.17966 0.0023111061 0.0037942402 0.0036059685 -0.00046689038 -828.17966 0 31797 -828.17966 -828.17966 5.0446452e-06 0.00012414599 0.00013944208 -0.00024845414 -828.17966 0 Loop time of 1.0218 on 1 procs for 738 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 = -828.179573488 -828.179661824 -828.179661824 Force two-norm initial, final = 0.347221 4.63664e-07 Force max component initial, final = 0.302232 2.91547e-07 Final line search alpha, max atom move = 1 2.91547e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83373 | 0.83373 | 0.83373 | 0.0 | 81.59 Neigh | 0.062257 | 0.062257 | 0.062257 | 0.0 | 6.09 Comm | 0.036245 | 0.036245 | 0.036245 | 0.0 | 3.55 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.06 Other | | 0.0888 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 31797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31797 -828.15951 -828.15951 89.175567 -62.637274 94.302319 235.86166 -828.15951 0 31800 -828.15952 -828.15952 79.02926 42.388713 24.344023 170.35504 -828.15952 0 31900 -828.15958 -828.15958 -0.51590038 -0.8329358 0.23500905 -0.94977438 -828.15958 0 32000 -828.15958 -828.15958 0.18290441 0.41189406 -0.96235558 1.0991748 -828.15958 0 32100 -828.15958 -828.15958 0.016746575 0.096986553 -0.010471816 -0.036275011 -828.15958 0 32200 -828.15958 -828.15958 6.6091805e-06 0.0030044425 -0.0025526443 -0.00043197062 -828.15958 0 32300 -828.15958 -828.15958 -7.0417905e-06 8.0228448e-06 -2.4448366e-05 -4.6998503e-06 -828.15958 0 32349 -828.15958 -828.15958 -3.2749336e-07 -2.3265337e-07 -6.0092918e-07 -1.4889754e-07 -828.15958 0 Loop time of 0.72586 on 1 procs for 552 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 = -828.159511433 -828.159582961 -828.159582961 Force two-norm initial, final = 0.317758 7.84171e-10 Force max component initial, final = 0.276776 7.05182e-10 Final line search alpha, max atom move = 1 7.05182e-10 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60098 | 0.60098 | 0.60098 | 0.0 | 82.80 Neigh | 0.032179 | 0.032179 | 0.032179 | 0.0 | 4.43 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 3.58 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.06 Other | | 0.06615 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 32349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32349 -828.14132 -828.14132 80.93258 -56.466721 85.21144 214.05302 -828.14132 0 32400 -828.14138 -828.14138 34.342794 32.921736 37.362489 32.744159 -828.14138 0 32500 -828.14138 -828.14138 0.65237879 0.094223752 0.38915687 1.4737558 -828.14138 0 32600 -828.14138 -828.14138 0.080671069 0.28150257 -0.062660155 0.023170791 -828.14138 0 32700 -828.14138 -828.14138 0.0067448317 0.010228491 0.0042964784 0.0057095252 -828.14138 0 32800 -828.14138 -828.14138 6.2169974e-06 -1.6881864e-05 2.9523393e-06 3.2580517e-05 -828.14138 0 32900 -828.14138 -828.14138 -3.5552693e-08 -3.416593e-08 -4.5780865e-08 -2.6711285e-08 -828.14138 0 32933 -828.14138 -828.14138 3.8864704e-08 8.8082107e-08 5.2509126e-08 -2.399712e-08 -828.14138 0 Loop time of 0.775582 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 = -828.141318577 -828.141377495 -828.141377495 Force two-norm initial, final = 0.288125 1.38793e-10 Force max component initial, final = 0.251189 1.03366e-10 Final line search alpha, max atom move = 1 1.03366e-10 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63636 | 0.63636 | 0.63636 | 0.0 | 82.05 Neigh | 0.039361 | 0.039361 | 0.039361 | 0.0 | 5.07 Comm | 0.028196 | 0.028196 | 0.028196 | 0.0 | 3.64 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.06 Other | | 0.07108 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 32933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32933 -828.12502 -828.12502 72.590056 -50.33781 76.135601 191.97238 -828.12502 0 33000 -828.12506 -828.12506 16.082217 17.154997 19.290821 11.800832 -828.12506 0 33100 -828.12507 -828.12507 0.66497753 0.35625418 0.86493106 0.77374736 -828.12507 0 33200 -828.12507 -828.12507 0.66038363 1.4643721 0.56480337 -0.048024591 -828.12507 0 33300 -828.12507 -828.12507 -0.31831779 -0.30878399 -0.42318738 -0.222982 -828.12507 0 33400 -828.12507 -828.12507 -0.18134026 0.016595192 -0.29292151 -0.26769446 -828.12507 0 33500 -828.12507 -828.12507 -0.0055280756 -0.0009148164 -0.0047172232 -0.010952187 -828.12507 0 33600 -828.12507 -828.12507 -0.0094725287 -0.0034814706 -0.014561726 -0.010374389 -828.12507 0 33668 -828.12507 -828.12507 -0.00033812692 -0.00043657873 0.00014149829 -0.00071930033 -828.12507 0 Loop time of 0.999108 on 1 procs for 735 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 = -828.125018395 -828.1250658 -828.1250658 Force two-norm initial, final = 0.25821 1.13745e-06 Force max component initial, final = 0.225281 8.44102e-07 Final line search alpha, max atom move = 1 8.44102e-07 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83309 | 0.83309 | 0.83309 | 0.0 | 83.38 Neigh | 0.04116 | 0.04116 | 0.04116 | 0.0 | 4.12 Comm | 0.035007 | 0.035007 | 0.035007 | 0.0 | 3.50 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.06 Other | | 0.08906 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 33668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33668 -828.11063 -828.11063 64.161254 -44.247191 67.075074 169.65588 -828.11063 0 33700 -828.11066 -828.11066 -3.8343203 0.65687088 -3.180535 -8.9792968 -828.11066 0 33800 -828.11067 -828.11067 0.21083948 1.6815519 -0.7046634 -0.34437008 -828.11067 0 33900 -828.11067 -828.11067 -0.036586258 0.0082176234 -0.032223896 -0.085752501 -828.11067 0 33996 -828.11067 -828.11067 0.0053041624 -0.036186097 0.0059182783 0.046180306 -828.11067 0 Loop time of 0.447816 on 1 procs for 328 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 = -828.110628444 -828.11066549 -828.11066549 Force two-norm initial, final = 0.228051 7.09154e-05 Force max component initial, final = 0.199095 5.41936e-05 Final line search alpha, max atom move = 1 5.41936e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35702 | 0.35702 | 0.35702 | 0.0 | 79.73 Neigh | 0.034065 | 0.034065 | 0.034065 | 0.0 | 7.61 Comm | 0.016642 | 0.016642 | 0.016642 | 0.0 | 3.72 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.06 Other | | 0.03975 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59746 ave 59746 max 59746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59746 Ave neighs/atom = 515.052 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 : 33996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33996 -828.09816 -828.09816 55.665192 -38.225775 58.035156 147.1862 -828.09816 0 34000 -828.09817 -828.09817 -101.88272 -180.9272 -152.99499 28.274037 -828.09817 0 34100 -828.09819 -828.09819 -1.222711 -3.1064838 0.82659526 -1.3882443 -828.09819 0 34200 -828.09819 -828.09819 -0.71196841 -1.2970691 -0.15472643 -0.68410968 -828.09819 0 34300 -828.09819 -828.09819 -0.58044394 -0.45284573 -0.90346215 -0.38502393 -828.09819 0 34400 -828.09819 -828.09819 0.0010803853 0.0046012489 0.031311503 -0.032671596 -828.09819 0 34500 -828.09819 -828.09819 -0.0099260032 -0.0076323187 -0.01121968 -0.010926011 -828.09819 0 34600 -828.09819 -828.09819 -0.00090278942 -0.0018027835 -0.00077438536 -0.00013119937 -828.09819 0 34700 -828.09819 -828.09819 -2.8186512e-05 -0.00010857783 8.7429844e-07 2.3143998e-05 -828.09819 0 34800 -828.09819 -828.09819 -4.8350241e-07 -3.9116498e-07 -2.7439035e-07 -7.8495192e-07 -828.09819 0 34876 -828.09819 -828.09819 -9.5681991e-10 -3.5218378e-09 -1.5425144e-08 1.6076522e-08 -828.09819 0 Loop time of 1.12874 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.098163754 -828.098191632 -828.098191632 Force two-norm initial, final = 0.197745 3.00376e-11 Force max component initial, final = 0.172729 1.88664e-11 Final line search alpha, max atom move = 1 1.88664e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.958 | 0.958 | 0.958 | 0.0 | 84.87 Neigh | 0.023319 | 0.023319 | 0.023319 | 0.0 | 2.07 Comm | 0.040105 | 0.040105 | 0.040105 | 0.0 | 3.55 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00082564 | 0.00082564 | 0.00082564 | 0.0 | 0.07 Other | | 0.1063 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59690 ave 59690 max 59690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59690 Ave neighs/atom = 514.569 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 : 34876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34876 -828.08764 -828.08764 47.097101 -32.162509 48.998215 124.4556 -828.08764 0 34900 -828.08765 -828.08765 -12.060424 4.3257291 -14.330031 -26.176972 -828.08765 0 35000 -828.08766 -828.08766 -0.13652725 -0.10149582 -0.13605279 -0.17203315 -828.08766 0 35100 -828.08766 -828.08766 0.29171238 0.50224659 0.020796934 0.35209361 -828.08766 0 35200 -828.08766 -828.08766 0.038546079 0.01501303 0.039931768 0.060693438 -828.08766 0 35300 -828.08766 -828.08766 1.4727032e-05 -1.2081526e-05 4.3148272e-05 1.3114351e-05 -828.08766 0 35380 -828.08766 -828.08766 1.5626111e-07 1.6951583e-07 1.1600097e-07 1.8326654e-07 -828.08766 0 Loop time of 0.652139 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 = -828.087636938 -828.08765692 -828.08765692 Force two-norm initial, final = 0.167148 4.39367e-10 Force max component initial, final = 0.146055 2.15072e-10 Final line search alpha, max atom move = 1 2.15072e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54921 | 0.54921 | 0.54921 | 0.0 | 84.22 Neigh | 0.017907 | 0.017907 | 0.017907 | 0.0 | 2.75 Comm | 0.023347 | 0.023347 | 0.023347 | 0.0 | 3.58 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.06116 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 35380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35380 -828.07906 -828.07906 38.48444 -26.161452 39.980883 101.63389 -828.07906 0 35400 -828.07907 -828.07907 9.2224689 16.895635 2.1446968 8.6270754 -828.07907 0 35500 -828.07907 -828.07907 -0.19159498 -0.54076721 -0.36054284 0.32652513 -828.07907 0 35600 -828.07907 -828.07907 -0.054129618 -0.085842621 -0.030543885 -0.046002349 -828.07907 0 35700 -828.07907 -828.07907 -0.030674045 -0.084903329 -0.034637243 0.027518436 -828.07907 0 35800 -828.07907 -828.07907 -2.1192708e-05 0.0003964321 -0.00045675684 -3.2533833e-06 -828.07907 0 35842 -828.07907 -828.07907 -1.6207976e-05 0.00014845455 -0.00012521751 -7.1860966e-05 -828.07907 0 Loop time of 0.596435 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 = -828.079058482 -828.079071835 -828.079071835 Force two-norm initial, final = 0.13647 3.43568e-07 Force max component initial, final = 0.119274 1.74222e-07 Final line search alpha, max atom move = 1 1.74222e-07 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50227 | 0.50227 | 0.50227 | 0.0 | 84.21 Neigh | 0.016057 | 0.016057 | 0.016057 | 0.0 | 2.69 Comm | 0.021311 | 0.021311 | 0.021311 | 0.0 | 3.57 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.07 Other | | 0.05631 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 35842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35842 -828.07244 -828.07244 29.832763 -20.182375 30.976139 78.704526 -828.07244 0 35900 -828.07244 -828.07244 -3.9665476 -5.1303796 -5.4815363 -1.2877269 -828.07244 0 36000 -828.07244 -828.07244 0.029092974 0.19536879 -0.013376008 -0.09471386 -828.07244 0 36100 -828.07244 -828.07244 0.10389862 0.14929489 0.14030416 0.022096802 -828.07244 0 36200 -828.07244 -828.07244 0.00019082167 0.019216568 0.047086852 -0.065730956 -828.07244 0 36300 -828.07244 -828.07244 -2.3661072e-05 2.27449e-05 -6.8514204e-05 -2.5213912e-05 -828.07244 0 36400 -828.07244 -828.07244 -1.0751001e-08 5.9221758e-08 -1.1631862e-07 2.4843863e-08 -828.07244 0 36451 -828.07244 -828.07244 2.8033781e-08 3.4526905e-08 -4.273751e-09 5.3848188e-08 -828.07244 0 Loop time of 0.780084 on 1 procs for 609 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.072436736 -828.072444772 -828.072444772 Force two-norm initial, final = 0.105685 8.67457e-11 Force max component initial, final = 0.0923653 6.31946e-11 Final line search alpha, max atom move = 1 6.31946e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6633 | 0.6633 | 0.6633 | 0.0 | 85.03 Neigh | 0.014357 | 0.014357 | 0.014357 | 0.0 | 1.84 Comm | 0.027524 | 0.027524 | 0.027524 | 0.0 | 3.53 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.07 Other | | 0.07425 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 36451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36451 -828.06785 -828.06785 -1.8257432 -57.319276 10.394769 41.447278 -828.06785 0 36500 -828.06785 -828.06785 3.3978245 3.8242494 1.3392862 5.029938 -828.06785 0 36600 -828.06785 -828.06785 0.30461099 0.54933302 -0.099357539 0.46385749 -828.06785 0 36700 -828.06785 -828.06785 0.16990197 0.44708381 -0.20353408 0.26615616 -828.06785 0 36800 -828.06785 -828.06785 0.15053515 0.39948194 -0.083932143 0.13605567 -828.06785 0 36834 -828.06785 -828.06785 0.010186426 0.021058989 -0.0020242873 0.011524575 -828.06785 0 Loop time of 0.500486 on 1 procs for 383 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.067846513 -828.067849762 -828.067849762 Force two-norm initial, final = 0.0858838 3.59409e-05 Force max component initial, final = 0.0672686 2.47145e-05 Final line search alpha, max atom move = 1 2.47145e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42524 | 0.42524 | 0.42524 | 0.0 | 84.96 Neigh | 0.0089874 | 0.0089874 | 0.0089874 | 0.0 | 1.80 Comm | 0.017821 | 0.017821 | 0.017821 | 0.0 | 3.56 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.07 Other | | 0.048 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 36834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36834 -828.06526 -828.06526 12.293767 -8.5148813 12.884984 32.511198 -828.06526 0 36900 -828.06526 -828.06526 0.28236321 0.26980974 0.41993334 0.15734656 -828.06526 0 37000 -828.06526 -828.06526 0.0040681717 -0.0044158967 -0.0012892717 0.017909684 -828.06526 0 37100 -828.06526 -828.06526 2.7692924e-05 -0.00014939211 0.000435313 -0.00020284212 -828.06526 0 37200 -828.06526 -828.06526 6.4263721e-05 -0.00014488177 1.0221806e-05 0.00032745113 -828.06526 0 37300 -828.06526 -828.06526 1.3268511e-08 -2.0086987e-07 3.3257551e-07 -9.1900112e-08 -828.06526 0 37352 -828.06526 -828.06526 5.1608745e-08 2.1692803e-08 5.0540922e-08 8.2592511e-08 -828.06526 0 Loop time of 0.666678 on 1 procs for 518 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 = -828.065255327 -828.065256731 -828.065256731 Force two-norm initial, final = 0.0437962 1.18303e-10 Force max component initial, final = 0.0381544 9.69286e-11 Final line search alpha, max atom move = 1 9.69286e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57535 | 0.57535 | 0.57535 | 0.0 | 86.30 Neigh | 0.0054352 | 0.0054352 | 0.0054352 | 0.0 | 0.82 Comm | 0.02304 | 0.02304 | 0.02304 | 0.0 | 3.46 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.07 Other | | 0.06229 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 37352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37352 -828.06464 -828.06464 3.5728632 -2.5996214 3.909107 9.409104 -828.06464 0 37400 -828.06464 -828.06464 -0.40358701 0.15823862 -0.82549936 -0.54350029 -828.06464 0 37500 -828.06464 -828.06464 -0.028472158 -0.038175016 -0.016563382 -0.030678074 -828.06464 0 37600 -828.06464 -828.06464 -2.744008e-05 0.00014445917 -0.00015846055 -6.8318862e-05 -828.06464 0 37700 -828.06464 -828.06464 -4.5388738e-07 4.1892835e-06 4.1873428e-07 -5.9696799e-06 -828.06464 0 37800 -828.06464 -828.06464 -1.6333503e-07 1.1555494e-07 -5.0352026e-07 -1.0203979e-07 -828.06464 0 37822 -828.06464 -828.06464 -2.0970811e-07 -8.2114482e-08 -7.5291915e-07 2.0590931e-07 -828.06464 0 Loop time of 0.6039 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.064636415 -828.064636545 -828.064636545 Force two-norm initial, final = 0.0128528 9.3063e-10 Force max component initial, final = 0.0110423 8.83611e-10 Final line search alpha, max atom move = 1 8.83611e-10 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52224 | 0.52224 | 0.52224 | 0.0 | 86.48 Neigh | 0.0036049 | 0.0036049 | 0.0036049 | 0.0 | 0.60 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 3.43 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.07 Other | | 0.05682 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 37822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37822 -828.06599 -828.06599 -5.1370717 3.3303496 -5.0619045 -13.67966 -828.06599 0 37900 -828.06599 -828.06599 -0.64987932 -0.20149791 -1.2147423 -0.53339775 -828.06599 0 38000 -828.06599 -828.06599 0.36890874 0.43806978 0.19461007 0.47404638 -828.06599 0 38100 -828.06599 -828.06599 0.0080669303 -0.090884214 0.062163902 0.052921102 -828.06599 0 38200 -828.06599 -828.06599 -0.00015324961 0.0026073531 -0.0017803608 -0.0012867411 -828.06599 0 38286 -828.06599 -828.06599 -0.00010125652 -0.0017259153 -0.0014461346 0.0028682803 -828.06599 0 Loop time of 0.59622 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.065989857 -828.065990074 -828.065990074 Force two-norm initial, final = 0.0180966 4.32707e-06 Force max component initial, final = 0.0160542 3.36616e-06 Final line search alpha, max atom move = 1 3.36616e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51548 | 0.51548 | 0.51548 | 0.0 | 86.46 Neigh | 0.0036609 | 0.0036609 | 0.0036609 | 0.0 | 0.61 Comm | 0.020538 | 0.020538 | 0.020538 | 0.0 | 3.44 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.06 Other | | 0.05608 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 38286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38286 -828.06931 -828.06931 -13.836751 9.2561957 -14.029087 -36.737361 -828.06931 0 38300 -828.06932 -828.06932 2.5435318 6.7070819 4.7193899 -3.7958765 -828.06932 0 38400 -828.06932 -828.06932 -0.18981709 -0.024878299 -0.184007 -0.36056598 -828.06932 0 38500 -828.06932 -828.06932 0.00068124296 0.0047639193 -0.0027130599 -7.1305034e-06 -828.06932 0 38600 -828.06932 -828.06932 -3.7854278e-06 -2.2555143e-05 1.1710335e-06 1.0027826e-05 -828.06932 0 38700 -828.06932 -828.06932 -6.2220098e-07 -1.5783553e-06 2.1415362e-07 -5.0240128e-07 -828.06932 0 38800 -828.06932 -828.06932 -4.9658493e-10 -9.0007039e-09 -8.3634737e-09 1.5874423e-08 -828.06932 0 38820 -828.06932 -828.06932 -3.4511611e-09 -9.2362336e-10 1.298488e-09 -1.0728348e-08 -828.06932 0 Loop time of 0.692737 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 = -828.069314722 -828.069316389 -828.069316389 Force two-norm initial, final = 0.0489917 1.92538e-11 Force max component initial, final = 0.0431142 1.25906e-11 Final line search alpha, max atom move = 1 1.25906e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59257 | 0.59257 | 0.59257 | 0.0 | 85.54 Neigh | 0.010917 | 0.010917 | 0.010917 | 0.0 | 1.58 Comm | 0.024036 | 0.024036 | 0.024036 | 0.0 | 3.47 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.07 Other | | 0.06464 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 38820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38820 -828.07461 -828.07461 -22.516276 15.187055 -22.98972 -59.746165 -828.07461 0 38900 -828.07461 -828.07461 1.8382607 1.1537562 3.1579191 1.203107 -828.07461 0 39000 -828.07461 -828.07461 0.028199585 0.0088462161 -0.017732033 0.093484573 -828.07461 0 39100 -828.07461 -828.07461 0.0082036146 0.0070272308 0.012470836 0.0051127773 -828.07461 0 39178 -828.07461 -828.07461 -0.001036584 -0.0052722842 -0.022339725 0.024502258 -828.07461 0 Loop time of 0.474779 on 1 procs for 358 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 = -828.074608273 -828.074612744 -828.074612744 Force two-norm initial, final = 0.0798334 3.94901e-05 Force max component initial, final = 0.0701167 2.87553e-05 Final line search alpha, max atom move = 1 2.87553e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39902 | 0.39902 | 0.39902 | 0.0 | 84.04 Neigh | 0.014392 | 0.014392 | 0.014392 | 0.0 | 3.03 Comm | 0.016603 | 0.016603 | 0.016603 | 0.0 | 3.50 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.01 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.06 Other | | 0.0444 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 39178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39178 -828.08187 -828.08187 -31.167283 21.116456 -31.972056 -82.646249 -828.08187 0 39200 -828.08187 -828.08187 0.91146631 8.0176759 9.6363004 -14.919577 -828.08187 0 39300 -828.08187 -828.08187 -0.60621943 -1.3385273 -0.61607621 0.13594523 -828.08187 0 39400 -828.08187 -828.08187 -0.063347026 -0.087316114 0.084552461 -0.18727742 -828.08187 0 39500 -828.08187 -828.08187 -0.022561503 -0.014607269 -0.030775583 -0.022301656 -828.08187 0 39600 -828.08187 -828.08187 0.00010982849 0.0021742606 0.00060418494 -0.0024489601 -828.08187 0 39700 -828.08187 -828.08187 1.6607363e-07 7.7040522e-08 1.510287e-07 2.7015165e-07 -828.08187 0 39800 -828.08187 -828.08187 -6.4412944e-09 -1.046621e-08 -1.0278007e-08 1.4203331e-09 -828.08187 0 39845 -828.08187 -828.08187 -2.5487837e-08 -3.1374308e-08 -2.734439e-08 -1.7744812e-08 -828.08187 0 Loop time of 0.875094 on 1 procs for 667 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 = -828.081865928 -828.081874546 -828.081874546 Force two-norm initial, final = 0.110565 5.35641e-11 Force max component initial, final = 0.0969912 3.68197e-11 Final line search alpha, max atom move = 1 3.68197e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73933 | 0.73933 | 0.73933 | 0.0 | 84.49 Neigh | 0.023492 | 0.023492 | 0.023492 | 0.0 | 2.68 Comm | 0.030645 | 0.030645 | 0.030645 | 0.0 | 3.50 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.07 Other | | 0.08088 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59658 ave 59658 max 59658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59658 Ave neighs/atom = 514.293 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 : 39845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39845 -828.09108 -828.09108 -39.776625 27.065913 -40.909093 -105.48669 -828.09108 0 39900 -828.09109 -828.09109 3.850227 0.72163152 3.9098765 6.9191731 -828.09109 0 40000 -828.0911 -828.0911 -0.26489242 -1.4694646 -0.64739171 1.322179 -828.0911 0 40100 -828.0911 -828.0911 -0.13968799 -0.22583714 0.085500952 -0.27872779 -828.0911 0 40200 -828.0911 -828.0911 -0.064419791 -0.057651627 -0.066596056 -0.069011692 -828.0911 0 40204 -828.0911 -828.0911 -0.13853333 -0.14670218 -0.12134635 -0.14755148 -828.0911 0 Loop time of 0.492801 on 1 procs for 359 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 = -828.0910812 -828.09109529 -828.09109529 Force two-norm initial, final = 0.141214 0.000292018 Force max component initial, final = 0.123795 0.000173161 Final line search alpha, max atom move = 1 0.000173161 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39852 | 0.39852 | 0.39852 | 0.0 | 80.87 Neigh | 0.032414 | 0.032414 | 0.032414 | 0.0 | 6.58 Comm | 0.017997 | 0.017997 | 0.017997 | 0.0 | 3.65 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.06 Other | | 0.04348 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 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 : 40204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40204 -828.10225 -828.10225 -48.475751 32.876931 -49.990583 -128.3136 -828.10225 0 40300 -828.10227 -828.10227 0.33706259 -2.5633164 -1.2488327 4.8233369 -828.10227 0 40399 -828.10227 -828.10227 0.032873527 -0.072602556 0.066749081 0.10447406 -828.10227 0 Loop time of 0.284707 on 1 procs for 195 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 = -828.102245623 -828.102266478 -828.102266478 Force two-norm initial, final = 0.171854 0.000241951 Force max component initial, final = 0.150583 0.000122606 Final line search alpha, max atom move = 1 0.000122606 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21635 | 0.21635 | 0.21635 | 0.0 | 75.99 Neigh | 0.033968 | 0.033968 | 0.033968 | 0.0 | 11.93 Comm | 0.010683 | 0.010683 | 0.010683 | 0.0 | 3.75 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.06 Other | | 0.02351 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59621 ave 59621 max 59621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59621 Ave neighs/atom = 513.974 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 : 40399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40399 -828.11535 -828.11535 -56.80516 38.926803 -58.765328 -150.57695 -828.11535 0 40400 -828.11535 -828.11535 26.30054 53.606768 18.294994 6.9998572 -828.11535 0 40500 -828.11538 -828.11538 1.913972 4.7690026 -3.2905455 4.2634588 -828.11538 0 40600 -828.11538 -828.11538 -0.62984471 -0.61774109 -1.0802999 -0.1914932 -828.11538 0 40700 -828.11538 -828.11538 4.3842493e-05 0.067620684 -0.2271725 0.15968334 -828.11538 0 40800 -828.11538 -828.11538 0.0087514972 0.0083350117 0.017401948 0.00051753218 -828.11538 0 40900 -828.11538 -828.11538 0.0040411426 0.0040334976 0.0031258462 0.004964084 -828.11538 0 41000 -828.11538 -828.11538 2.8343114e-05 -7.821059e-05 0.00010948723 5.3752702e-05 -828.11538 0 41100 -828.11538 -828.11538 1.2087302e-06 -9.4191167e-08 4.0278579e-06 -3.0747615e-07 -828.11538 0 41200 -828.11538 -828.11538 -1.7830927e-08 -1.3120661e-09 -1.3044378e-08 -3.9136335e-08 -828.11538 0 41224 -828.11538 -828.11538 -1.2019709e-08 -1.8679877e-08 -1.1488263e-08 -5.8909881e-09 -828.11538 0 Loop time of 1.11194 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.11534879 -828.115377535 -828.115377535 Force two-norm initial, final = 0.201832 4.28757e-11 Force max component initial, final = 0.176709 2.19213e-11 Final line search alpha, max atom move = 1 2.19213e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91512 | 0.91512 | 0.91512 | 0.0 | 82.30 Neigh | 0.057537 | 0.057537 | 0.057537 | 0.0 | 5.17 Comm | 0.039381 | 0.039381 | 0.039381 | 0.0 | 3.54 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.09898 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41224 -828.13038 -828.13038 -65.265975 44.995683 -67.796194 -172.99741 -828.13038 0 41300 -828.13042 -828.13042 1.0608077 0.96929078 1.1767582 1.0363742 -828.13042 0 41400 -828.13042 -828.13042 0.29753149 0.93632874 -0.84360521 0.79987095 -828.13042 0 41500 -828.13042 -828.13042 0.00050018288 0.00050459791 -0.0014561314 0.0024520822 -828.13042 0 41556 -828.13042 -828.13042 -0.00021943248 -0.00022020331 0.00032804065 -0.00076613477 -828.13042 0 Loop time of 0.459991 on 1 procs for 332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.130377438 -828.130415621 -828.130415621 Force two-norm initial, final = 0.232097 2.29378e-06 Force max component initial, final = 0.203018 8.99085e-07 Final line search alpha, max atom move = 1 8.99085e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36854 | 0.36854 | 0.36854 | 0.0 | 80.12 Neigh | 0.034504 | 0.034504 | 0.034504 | 0.0 | 7.50 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 3.64 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.06 Other | | 0.03988 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41556 -828.14732 -828.14732 -73.611568 51.017893 -76.764369 -195.08823 -828.14732 0 41600 -828.14736 -828.14736 -2.8129058 1.759479 -5.3962528 -4.8019435 -828.14736 0 41700 -828.14737 -828.14737 0.71375623 3.4010921 -0.11639233 -1.1434311 -828.14737 0 41800 -828.14737 -828.14737 -0.1396428 -0.59972464 -0.23881951 0.41961576 -828.14737 0 41900 -828.14737 -828.14737 -0.041368488 -0.023682093 -0.054647862 -0.04577551 -828.14737 0 42000 -828.14737 -828.14737 -1.9657464e-05 -0.00015749889 0.00012168955 -2.3163052e-05 -828.14737 0 42100 -828.14737 -828.14737 3.270337e-07 4.4348141e-07 -3.6804514e-07 9.0566482e-07 -828.14737 0 42200 -828.14737 -828.14737 1.5424369e-08 1.5019672e-09 1.6860157e-08 2.7910982e-08 -828.14737 0 42208 -828.14737 -828.14737 7.3622885e-09 -3.7466908e-09 1.6468559e-08 9.3649971e-09 -828.14737 0 Loop time of 0.890965 on 1 procs for 652 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 = -828.147316888 -828.147365536 -828.147365536 Force two-norm initial, final = 0.261948 4.18283e-11 Force max component initial, final = 0.228939 1.93259e-11 Final line search alpha, max atom move = 1 1.93259e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7245 | 0.7245 | 0.7245 | 0.0 | 81.32 Neigh | 0.055689 | 0.055689 | 0.055689 | 0.0 | 6.25 Comm | 0.031869 | 0.031869 | 0.031869 | 0.0 | 3.58 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.07 Other | | 0.07814 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42208 -828.16615 -828.16615 -81.861087 57.070225 -85.737166 -216.91632 -828.16615 0 42300 -828.16621 -828.16621 10.077012 -3.606241 23.069943 10.767335 -828.16621 0 42400 -828.16621 -828.16621 -0.028748155 -0.1404598 0.42390677 -0.36969143 -828.16621 0 42500 -828.16621 -828.16621 0.013794973 0.11603131 0.061904338 -0.13655073 -828.16621 0 42600 -828.16621 -828.16621 0.033105505 0.049392369 0.075872421 -0.025948275 -828.16621 0 42700 -828.16621 -828.16621 4.8690645e-05 -0.00038169576 0.00013904668 0.00038872101 -828.16621 0 42800 -828.16621 -828.16621 1.6695637e-06 1.6548377e-06 1.6739827e-06 1.6798707e-06 -828.16621 0 42900 -828.16621 -828.16621 -5.4801962e-08 2.7523962e-08 -8.4248131e-08 -1.0768172e-07 -828.16621 0 42951 -828.16621 -828.16621 5.1236406e-10 -6.1167696e-09 3.9551759e-09 3.6986859e-09 -828.16621 0 Loop time of 1.00173 on 1 procs for 743 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 = -828.166149256 -828.166209506 -828.166209506 Force two-norm initial, final = 0.291519 1.47448e-11 Force max component initial, final = 0.254551 7.17788e-12 Final line search alpha, max atom move = 1 7.17788e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82405 | 0.82405 | 0.82405 | 0.0 | 82.26 Neigh | 0.051983 | 0.051983 | 0.051983 | 0.0 | 5.19 Comm | 0.035531 | 0.035531 | 0.035531 | 0.0 | 3.55 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.07 Other | | 0.08935 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 58 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 : 42951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42951 -828.18685 -828.18685 -90.001986 63.156086 -94.713608 -238.44844 -828.18685 0 43000 -828.18692 -828.18692 -3.6167735 -1.4318189 -4.1262266 -5.2922748 -828.18692 0 43100 -828.18693 -828.18693 -0.28792844 -0.63141772 0.01975974 -0.25212735 -828.18693 0 43200 -828.18693 -828.18693 -0.54330432 -1.0901412 -0.62865808 0.088886348 -828.18693 0 43300 -828.18693 -828.18693 -0.23625295 -0.76011436 0.30991827 -0.25856276 -828.18693 0 43324 -828.18693 -828.18693 0.096890631 -0.022149436 -0.054499537 0.36732086 -828.18693 0 Loop time of 0.526199 on 1 procs for 373 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 = -828.186854048 -828.186926976 -828.186926976 Force two-norm initial, final = 0.320773 0.000449298 Force max component initial, final = 0.279815 0.000431045 Final line search alpha, max atom move = 1 0.000431045 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41318 | 0.41318 | 0.41318 | 0.0 | 78.52 Neigh | 0.048385 | 0.048385 | 0.048385 | 0.0 | 9.20 Comm | 0.019407 | 0.019407 | 0.019407 | 0.0 | 3.69 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.06 Other | | 0.04484 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 54 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 : 43324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43324 -828.20951 -828.20951 -132.39573 30.634975 -121.13323 -306.68893 -828.20951 0 43400 -828.20961 -828.20961 12.236915 32.142627 -1.4201348 5.9882533 -828.20961 0 43500 -828.20961 -828.20961 0.0048335083 0.099986711 0.07206456 -0.15755075 -828.20961 0 43600 -828.20961 -828.20961 0.078066419 -0.18450287 0.13240018 0.28630194 -828.20961 0 43700 -828.20961 -828.20961 -0.029344929 0.085851984 -0.054070614 -0.11981616 -828.20961 0 43800 -828.20961 -828.20961 -0.008952395 0.0044183343 -0.027830549 -0.0034449699 -828.20961 0 43808 -828.20961 -828.20961 3.4332439e-05 0.0072448597 -0.0069189409 -0.00022292148 -828.20961 0 Loop time of 0.688388 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.209511466 -828.209609712 -828.209609712 Force two-norm initial, final = 0.399231 2.23936e-05 Force max component initial, final = 0.359888 8.50133e-06 Final line search alpha, max atom move = 1 8.50133e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53763 | 0.53763 | 0.53763 | 0.0 | 78.10 Neigh | 0.066568 | 0.066568 | 0.066568 | 0.0 | 9.67 Comm | 0.025344 | 0.025344 | 0.025344 | 0.0 | 3.68 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.06 Other | | 0.05831 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 43808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43808 -828.23408 -828.23408 -94.808087 106.97793 -112.2447 -279.15749 -828.23408 0 43900 -828.23418 -828.23418 -5.1631586 -5.440204 -7.9994102 -2.0498616 -828.23418 0 44000 -828.23418 -828.23418 0.065875159 1.0079386 0.20342609 -1.0137392 -828.23418 0 44100 -828.23418 -828.23418 0.18116654 1.0805456 0.19208105 -0.72912705 -828.23418 0 44200 -828.23418 -828.23418 0.022570964 0.011685008 0.035638003 0.020389882 -828.23418 0 44264 -828.23418 -828.23418 0.0025729934 0.0023404229 0.0030615322 0.002317025 -828.23418 0 Loop time of 0.629076 on 1 procs for 456 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 = -828.234082878 -828.234183265 -828.234183265 Force two-norm initial, final = 0.386879 5.7164e-06 Force max component initial, final = 0.327572 3.59245e-06 Final line search alpha, max atom move = 1 3.59245e-06 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50627 | 0.50627 | 0.50627 | 0.0 | 80.48 Neigh | 0.044802 | 0.044802 | 0.044802 | 0.0 | 7.12 Comm | 0.022851 | 0.022851 | 0.022851 | 0.0 | 3.63 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.06 Other | | 0.05467 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 44264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44264 -828.26044 -828.26044 -113.97315 81.320929 -121.85775 -301.38264 -828.26044 0 44300 -828.26055 -828.26055 -4.2396475 2.9905764 -17.231357 1.5218382 -828.26055 0 44400 -828.26056 -828.26056 -8.3931402 -0.38801331 -11.904299 -12.887108 -828.26056 0 44500 -828.26056 -828.26056 -0.50392988 -1.7503998 -0.26953975 0.50814994 -828.26056 0 44600 -828.26056 -828.26056 0.085812096 0.073465779 0.0060876279 0.17788288 -828.26056 0 44700 -828.26056 -828.26056 0.00012670327 -0.00060754046 0.00046373686 0.00052391339 -828.26056 0 44800 -828.26056 -828.26056 2.8318069e-05 -5.111377e-05 9.7308707e-05 3.8759269e-05 -828.26056 0 44900 -828.26056 -828.26056 4.0539362e-06 5.5995827e-06 7.1468845e-06 -5.8465844e-07 -828.26056 0 45000 -828.26056 -828.26056 -8.5758584e-08 -1.2793442e-07 -5.2717291e-08 -7.6624041e-08 -828.26056 0 45027 -828.26056 -828.26056 1.2847977e-08 7.7004829e-09 1.8809361e-09 2.8962511e-08 -828.26056 0 Loop time of 1.0353 on 1 procs for 763 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 = -828.260439473 -828.260556346 -828.260556346 Force two-norm initial, final = 0.406741 3.85114e-11 Force max component initial, final = 0.353646 3.3985e-11 Final line search alpha, max atom move = 1 3.3985e-11 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84738 | 0.84738 | 0.84738 | 0.0 | 81.85 Neigh | 0.059095 | 0.059095 | 0.059095 | 0.0 | 5.71 Comm | 0.036728 | 0.036728 | 0.036728 | 0.0 | 3.55 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.07 Other | | 0.09124 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45027 -828.28856 -828.28856 -121.53325 87.586473 -130.84977 -321.33647 -828.28856 0 45100 -828.28869 -828.28869 5.4675666 16.636748 -2.5082751 2.2742273 -828.28869 0 45200 -828.28869 -828.28869 -0.43503571 -0.56409568 -0.25104068 -0.48997078 -828.28869 0 45300 -828.28869 -828.28869 -0.18283482 -0.10284066 -0.28736608 -0.15829774 -828.28869 0 45400 -828.28869 -828.28869 -0.0038395637 -0.006131589 0.003754175 -0.0091412769 -828.28869 0 45500 -828.28869 -828.28869 -0.0057955905 -0.0031994129 -0.0080083577 -0.0061790008 -828.28869 0 45600 -828.28869 -828.28869 -1.0853514e-05 -1.0984508e-05 -2.2828604e-05 1.2525692e-06 -828.28869 0 45693 -828.28869 -828.28869 1.4867851e-06 5.8002691e-07 2.0075617e-06 1.8727667e-06 -828.28869 0 Loop time of 0.910478 on 1 procs for 666 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 = -828.288555609 -828.288688713 -828.288688713 Force two-norm initial, final = 0.434313 3.32406e-09 Force max component initial, final = 0.377051 2.3556e-09 Final line search alpha, max atom move = 1 2.3556e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74138 | 0.74138 | 0.74138 | 0.0 | 81.43 Neigh | 0.05544 | 0.05544 | 0.05544 | 0.0 | 6.09 Comm | 0.03267 | 0.03267 | 0.03267 | 0.0 | 3.59 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.07 Other | | 0.08027 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 45693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45693 -828.31839 -828.31839 -128.90008 93.908389 -139.83526 -340.77338 -828.31839 0 45700 -828.31849 -828.31849 -11.095845 -30.552682 -27.488234 24.75338 -828.31849 0 45800 -828.31854 -828.31854 -0.63791095 -2.3728761 0.10315149 0.35599179 -828.31854 0 45900 -828.31854 -828.31854 -0.10508262 -0.099739361 -0.077809499 -0.13769899 -828.31854 0 46000 -828.31854 -828.31854 -0.09698984 -0.090079748 -0.12060513 -0.080284644 -828.31854 0 46100 -828.31854 -828.31854 0.022971073 0.053004783 -0.065695157 0.081603594 -828.31854 0 46200 -828.31854 -828.31854 3.9774123e-05 8.9431993e-05 0.00013547929 -0.00010558891 -828.31854 0 46300 -828.31854 -828.31854 1.8059121e-06 -1.3493541e-07 2.4947503e-06 3.0579213e-06 -828.31854 0 46367 -828.31854 -828.31854 -9.3228514e-07 -1.5079593e-06 -4.1893658e-06 2.9004697e-06 -828.31854 0 Loop time of 0.921745 on 1 procs for 674 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 = -828.318391774 -828.318541748 -828.318541748 Force two-norm initial, final = 0.461333 6.39262e-09 Force max component initial, final = 0.399849 4.91553e-09 Final line search alpha, max atom move = 1 4.91553e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7498 | 0.7498 | 0.7498 | 0.0 | 81.35 Neigh | 0.057305 | 0.057305 | 0.057305 | 0.0 | 6.22 Comm | 0.03289 | 0.03289 | 0.03289 | 0.0 | 3.57 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.06 Other | | 0.081 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 64 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 : 46367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46367 -828.34994 -828.34994 -124.67776 127.43529 -148.81376 -352.65481 -828.34994 0 46400 -828.35009 -828.35009 -5.2115114 -3.7283909 -4.1973158 -7.7088275 -828.35009 0 46500 -828.3501 -828.3501 -7.1085284 -8.6242968 -14.62161 1.9203216 -828.3501 0 46600 -828.3501 -828.3501 0.031131224 0.036330737 -0.0037365084 0.060799442 -828.3501 0 46700 -828.3501 -828.3501 0.013929598 -0.00071607836 0.012732927 0.029771945 -828.3501 0 46800 -828.3501 -828.3501 -8.2265962e-05 -0.0012484381 0.0010757818 -7.4141616e-05 -828.3501 0 46900 -828.3501 -828.3501 -9.617524e-07 -9.2274249e-07 -1.050344e-06 -9.121707e-07 -828.3501 0 46991 -828.3501 -828.3501 -8.9191918e-09 -9.0435836e-09 -7.0525346e-09 -1.0661457e-08 -828.3501 0 Loop time of 0.847543 on 1 procs for 624 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 = -828.349937199 -828.350101589 -828.350101589 Force two-norm initial, final = 0.489288 2.56415e-11 Force max component initial, final = 0.41378 1.25095e-11 Final line search alpha, max atom move = 1 1.25095e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69196 | 0.69196 | 0.69196 | 0.0 | 81.64 Neigh | 0.049963 | 0.049963 | 0.049963 | 0.0 | 5.89 Comm | 0.030363 | 0.030363 | 0.030363 | 0.0 | 3.58 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.06 Other | | 0.07462 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 46991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46991 -828.38313 -828.38313 -143.0611 106.50795 -157.76252 -377.92873 -828.38313 0 47000 -828.38326 -828.38326 -47.377481 -27.678559 -30.791853 -83.662031 -828.38326 0 47100 -828.38331 -828.38331 0.58724243 -1.8728703 4.2116098 -0.57701218 -828.38331 0 47200 -828.38331 -828.38331 0.12049442 0.2972915 0.44007603 -0.37588425 -828.38331 0 47300 -828.38331 -828.38331 -0.22475506 0.21760378 -0.39211689 -0.49975207 -828.38331 0 47400 -828.38331 -828.38331 -0.0044295095 0.013722582 0.0083929057 -0.035404016 -828.38331 0 47500 -828.38331 -828.38331 -0.050624102 -0.075066378 -0.068924938 -0.0078809886 -828.38331 0 47600 -828.38331 -828.38331 -0.032564667 -0.066138932 -0.036251875 0.0046968042 -828.38331 0 47700 -828.38331 -828.38331 -0.23554178 -0.30616525 -0.10813066 -0.29232943 -828.38331 0 47800 -828.38331 -828.38331 0.0071989899 0.0060203684 0.0074255069 0.0081510945 -828.38331 0 47900 -828.38331 -828.38331 -0.00018859803 -0.00015081548 -0.00018307333 -0.00023190528 -828.38331 0 48000 -828.38331 -828.38331 -1.1333442e-07 -1.6882383e-06 1.6821785e-06 -3.3394348e-07 -828.38331 0 48072 -828.38331 -828.38331 -1.0554971e-07 -1.1270629e-07 -4.3614698e-07 2.3220413e-07 -828.38331 0 Loop time of 1.46403 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.38312855 -828.383313707 -828.383313707 Force two-norm initial, final = 0.513462 6.05348e-10 Force max component initial, final = 0.443424 5.11721e-10 Final line search alpha, max atom move = 1 5.11721e-10 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2002 | 1.2002 | 1.2002 | 0.0 | 81.98 Neigh | 0.080741 | 0.080741 | 0.080741 | 0.0 | 5.51 Comm | 0.051963 | 0.051963 | 0.051963 | 0.0 | 3.55 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.07 Other | | 0.1299 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 48072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48072 -828.4179 -828.4179 -149.72551 113.01601 -166.71207 -395.48046 -828.4179 0 48100 -828.41808 -828.41808 7.5642884 7.6895007 6.7490897 8.2542748 -828.41808 0 48200 -828.4181 -828.4181 -1.0271636 -5.7394529 -0.91700743 3.5749696 -828.4181 0 48300 -828.4181 -828.4181 0.45731283 0.55355825 -0.042860796 0.86124103 -828.4181 0 48400 -828.4181 -828.4181 -0.058265268 -0.13176008 -0.097852101 0.054816375 -828.4181 0 48500 -828.4181 -828.4181 -0.0046523475 0.042359234 -0.10507181 0.048755528 -828.4181 0 48600 -828.4181 -828.4181 -0.00083117273 -0.0020604038 -1.6999023e-05 -0.00041611537 -828.4181 0 48700 -828.4181 -828.4181 -5.8192158e-06 -6.4161247e-05 3.6283283e-05 1.0420317e-05 -828.4181 0 48800 -828.4181 -828.4181 -1.4204912e-08 -6.4646694e-08 -1.07308e-07 1.2933995e-07 -828.4181 0 48900 -828.4181 -828.4181 -1.0080833e-07 -3.1087643e-07 1.673427e-07 -1.5889126e-07 -828.4181 0 48986 -828.4181 -828.4181 2.2732258e-09 -6.8053471e-10 1.826494e-08 -1.0764728e-08 -828.4181 0 Loop time of 1.21797 on 1 procs for 914 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 = -828.417897037 -828.418100206 -828.418100206 Force two-norm initial, final = 0.538467 2.96e-11 Force max component initial, final = 0.464005 2.14292e-11 Final line search alpha, max atom move = 1 2.14292e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 83.30 Neigh | 0.050119 | 0.050119 | 0.050119 | 0.0 | 4.11 Comm | 0.042756 | 0.042756 | 0.042756 | 0.0 | 3.51 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.07 Other | | 0.1096 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 56 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48986 -828.45418 -828.45418 -156.10733 119.59312 -175.63851 -412.2766 -828.45418 0 49000 -828.45436 -828.45436 8.8740633 25.794701 24.152921 -23.325432 -828.45436 0 49100 -828.4544 -828.4544 -1.9317272 -1.2688739 6.2677118 -10.794019 -828.4544 0 49200 -828.4544 -828.4544 -0.24848543 0.91543415 -1.0915031 -0.56938729 -828.4544 0 49300 -828.4544 -828.4544 0.095646818 0.065044689 0.020142741 0.20175302 -828.4544 0 49367 -828.4544 -828.4544 0.0043860135 0.0061944011 0.014288501 -0.0073248616 -828.4544 0 Loop time of 0.55351 on 1 procs for 381 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 = -828.454179776 -828.454401035 -828.454401035 Force two-norm initial, final = 0.562665 2.91836e-05 Force max component initial, final = 0.483698 1.67634e-05 Final line search alpha, max atom move = 1 1.67634e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42967 | 0.42967 | 0.42967 | 0.0 | 77.63 Neigh | 0.057275 | 0.057275 | 0.057275 | 0.0 | 10.35 Comm | 0.020261 | 0.020261 | 0.020261 | 0.0 | 3.66 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.06 Other | | 0.04589 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49367 -828.49191 -828.49191 -162.17461 126.24891 -184.52016 -428.25258 -828.49191 0 49400 -828.49213 -828.49213 12.656979 6.6426515 18.744654 12.58363 -828.49213 0 49500 -828.49215 -828.49215 0.090641425 0.30871576 -0.57665537 0.53986389 -828.49215 0 49600 -828.49215 -828.49215 0.80198404 0.85868234 2.0407219 -0.49345208 -828.49215 0 49700 -828.49215 -828.49215 0.02943672 0.28112691 -0.40030634 0.20748959 -828.49215 0 49800 -828.49215 -828.49215 0.069059927 0.036861537 0.15534642 0.014971819 -828.49215 0 49900 -828.49215 -828.49215 0.0099825391 0.04035548 -0.0061026218 -0.0043052411 -828.49215 0 50000 -828.49215 -828.49215 0.00013210727 0.00050440155 -8.6875744e-05 -2.1203998e-05 -828.49215 0 50100 -828.49215 -828.49215 -1.2806955e-05 -0.00010912534 -2.1701868e-05 9.2406344e-05 -828.49215 0 50149 -828.49215 -828.49215 -7.9008283e-10 3.2614509e-09 -6.9305385e-09 1.298839e-09 -828.49215 0 Loop time of 1.06283 on 1 procs for 782 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 = -828.491910303 -828.49214952 -828.49214952 Force two-norm initial, final = 0.585979 5.45518e-11 Force max component initial, final = 0.502427 1.02701e-11 Final line search alpha, max atom move = 1 1.02701e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86781 | 0.86781 | 0.86781 | 0.0 | 81.65 Neigh | 0.062618 | 0.062618 | 0.062618 | 0.0 | 5.89 Comm | 0.037841 | 0.037841 | 0.037841 | 0.0 | 3.56 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.06 Other | | 0.09372 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 50149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50149 -828.53101 -828.53101 -167.9102 132.96751 -193.39051 -443.3076 -828.53101 0 50200 -828.53126 -828.53126 -56.591005 -43.955595 -81.477246 -44.340175 -828.53126 0 50300 -828.53127 -828.53127 2.3800219 4.5650039 0.27781577 2.297246 -828.53127 0 50400 -828.53127 -828.53127 -1.0808216 -0.89391149 -1.0106833 -1.3378701 -828.53127 0 50500 -828.53127 -828.53127 0.0037573631 -0.0023820185 -0.0058031614 0.019457269 -828.53127 0 50600 -828.53127 -828.53127 4.7008764e-06 0.00027875961 -0.00030507899 4.042201e-05 -828.53127 0 50700 -828.53127 -828.53127 9.6710592e-10 -2.1116659e-08 1.7329773e-08 6.6882039e-09 -828.53127 0 50718 -828.53127 -828.53127 3.6890826e-09 2.5533097e-08 -2.7084964e-08 1.2619114e-08 -828.53127 0 Loop time of 0.807828 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 = -828.531014828 -828.531271788 -828.531271788 Force two-norm initial, final = 0.608325 5.73116e-11 Force max component initial, final = 0.520073 3.17744e-11 Final line search alpha, max atom move = 1 3.17744e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63039 | 0.63039 | 0.63039 | 0.0 | 78.03 Neigh | 0.078674 | 0.078674 | 0.078674 | 0.0 | 9.74 Comm | 0.029849 | 0.029849 | 0.029849 | 0.0 | 3.70 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.06 Other | | 0.0683 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 88 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 : 50718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50718 -828.57141 -828.57141 -173.26921 139.7706 -202.19699 -457.38124 -828.57141 0 50800 -828.57168 -828.57168 2.18651 5.9340214 -1.3510435 1.9765521 -828.57168 0 50900 -828.57169 -828.57169 -4.1606419 -5.464028 -1.1168553 -5.9010422 -828.57169 0 51000 -828.57169 -828.57169 -0.61746163 -0.8852231 -0.75429135 -0.21287044 -828.57169 0 51100 -828.57169 -828.57169 0.01950682 0.0078770453 0.028897069 0.021746345 -828.57169 0 51200 -828.57169 -828.57169 0.00015843309 0.0001029594 0.00057638442 -0.00020404455 -828.57169 0 51300 -828.57169 -828.57169 2.2390946e-06 4.8993434e-07 5.1104783e-06 1.1168713e-06 -828.57169 0 51345 -828.57169 -828.57169 -1.0572665e-07 -2.33324e-07 3.1651061e-07 -4.0036654e-07 -828.57169 0 Loop time of 0.862548 on 1 procs for 627 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 = -828.571411984 -828.571686162 -828.571686162 Force two-norm initial, final = 0.629618 6.67758e-10 Force max component initial, final = 0.536567 4.69684e-10 Final line search alpha, max atom move = 1 4.69684e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69601 | 0.69601 | 0.69601 | 0.0 | 80.69 Neigh | 0.059699 | 0.059699 | 0.059699 | 0.0 | 6.92 Comm | 0.030993 | 0.030993 | 0.030993 | 0.0 | 3.59 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.06 Other | | 0.07518 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 51345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51345 -828.61301 -828.61301 -178.22135 146.65416 -210.94195 -470.37627 -828.61301 0 51400 -828.61329 -828.61329 -4.1798796 -0.31205362 9.5340214 -21.761607 -828.61329 0 51500 -828.6133 -828.6133 1.133719 -4.3324078 5.3432124 2.3903525 -828.6133 0 51600 -828.6133 -828.6133 0.19723341 -0.97372372 1.3022833 0.26314066 -828.6133 0 51700 -828.6133 -828.6133 0.030625406 0.0065917352 0.06403499 0.021249492 -828.6133 0 51800 -828.6133 -828.6133 0.0054705241 0.004421146 0.006201567 0.0057888593 -828.6133 0 51900 -828.6133 -828.6133 4.0028615e-06 -2.527972e-05 8.3379983e-05 -4.6091678e-05 -828.6133 0 51999 -828.6133 -828.6133 4.0031643e-07 4.9617849e-07 6.4028838e-07 6.4482403e-08 -828.6133 0 Loop time of 0.914988 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 = -828.613011827 -828.613302517 -828.613302517 Force two-norm initial, final = 0.649763 9.96713e-10 Force max component initial, final = 0.551794 7.51098e-10 Final line search alpha, max atom move = 1 7.51098e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72519 | 0.72519 | 0.72519 | 0.0 | 79.26 Neigh | 0.077209 | 0.077209 | 0.077209 | 0.0 | 8.44 Comm | 0.033489 | 0.033489 | 0.033489 | 0.0 | 3.66 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.06 Other | | 0.07843 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 51999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51999 -828.65572 -828.65572 -182.7296 153.62 -219.612 -482.19679 -828.65572 0 52000 -828.65573 -828.65573 91.217145 185.46984 53.504975 34.676623 -828.65573 0 52100 -828.65602 -828.65602 -10.521461 0.80625741 -2.5757676 -29.794873 -828.65602 0 52200 -828.65602 -828.65602 -2.5145645 -3.4999759 -3.5815313 -0.46218637 -828.65602 0 52300 -828.65602 -828.65602 0.023666723 -0.2984656 -0.45622818 0.82569395 -828.65602 0 52400 -828.65602 -828.65602 -0.17112217 -0.24770825 -0.04185702 -0.22380125 -828.65602 0 52500 -828.65602 -828.65602 -0.21425817 -0.21710105 -0.071793121 -0.35388035 -828.65602 0 52600 -828.65602 -828.65602 -0.074752229 -0.094510811 -0.049545058 -0.080200818 -828.65602 0 52700 -828.65602 -828.65602 -0.063348628 -0.10923538 -0.019098062 -0.061712437 -828.65602 0 52800 -828.65602 -828.65602 -0.001028752 -0.0026098125 0.001083294 -0.0015597375 -828.65602 0 52900 -828.65602 -828.65602 -0.00011246232 -0.00010536248 -0.00021384258 -1.8181902e-05 -828.65602 0 52920 -828.65602 -828.65602 -9.5092722e-07 -1.6963801e-06 5.3821652e-07 -1.6946181e-06 -828.65602 0 Loop time of 1.29792 on 1 procs for 921 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 = -828.655715351 -828.656021613 -828.656021613 Force two-norm initial, final = 0.66866 2.44217e-08 Force max component initial, final = 0.565642 5.45689e-09 Final line search alpha, max atom move = 1 5.45689e-09 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0231 | 1.0231 | 1.0231 | 0.0 | 78.83 Neigh | 0.08952 | 0.08952 | 0.08952 | 0.0 | 6.90 Comm | 0.045802 | 0.045802 | 0.045802 | 0.0 | 3.53 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.06 Other | | 0.1385 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52920 -828.69941 -828.69941 -186.75435 160.66931 -228.19196 -492.74042 -828.69941 0 53000 -828.69973 -828.69973 -5.7074555 -5.7343374 18.965795 -30.353824 -828.69973 0 53100 -828.69973 -828.69973 -1.1690154 -0.94891766 -1.3529015 -1.2052271 -828.69973 0 53200 -828.69973 -828.69973 -0.18473494 -0.45228939 -0.25532024 0.1534048 -828.69973 0 53300 -828.69973 -828.69973 -0.063730181 0.10055586 -0.1340382 -0.15770821 -828.69973 0 53400 -828.69973 -828.69973 0.02962334 -0.028960123 0.099113616 0.018716525 -828.69973 0 53432 -828.69973 -828.69973 0.078996093 0.19344413 -0.11542943 0.15897358 -828.69973 0 Loop time of 0.766773 on 1 procs for 512 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 = -828.699413753 -828.699734402 -828.699734402 Force two-norm initial, final = 0.686204 0.000366385 Force max component initial, final = 0.57799 0.0002269 Final line search alpha, max atom move = 1 0.0002269 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56758 | 0.56758 | 0.56758 | 0.0 | 74.02 Neigh | 0.10749 | 0.10749 | 0.10749 | 0.0 | 14.02 Comm | 0.029352 | 0.029352 | 0.029352 | 0.0 | 3.83 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.06 Other | | 0.06181 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53432 -828.74399 -828.74399 -190.17494 167.99657 -236.78097 -501.74041 -828.74399 0 53500 -828.74431 -828.74431 22.452161 14.685607 26.159862 26.511012 -828.74431 0 53600 -828.74432 -828.74432 -0.0070637583 -0.55305527 0.47216701 0.059696985 -828.74432 0 53700 -828.74432 -828.74432 0.2600304 0.4169835 1.0767467 -0.71363896 -828.74432 0 53800 -828.74432 -828.74432 -0.001976623 0.0090363581 0.0012502161 -0.016216443 -828.74432 0 53900 -828.74432 -828.74432 -0.00042438526 7.0359236e-05 -0.00086545179 -0.00047806323 -828.74432 0 54000 -828.74432 -828.74432 -1.2982203e-05 -5.1859328e-06 -2.1122674e-05 -1.2638002e-05 -828.74432 0 54100 -828.74432 -828.74432 8.8454229e-08 2.1552881e-07 3.456869e-08 1.5265184e-08 -828.74432 0 54161 -828.74432 -828.74432 -4.8727963e-09 4.4977154e-09 1.0612507e-08 -2.9728611e-08 -828.74432 0 Loop time of 1.0017 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 = -828.743987859 -828.744321335 -828.744321335 Force two-norm initial, final = 0.70224 1.01352e-10 Force max component initial, final = 0.588527 3.48711e-11 Final line search alpha, max atom move = 1 3.48711e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81378 | 0.81378 | 0.81378 | 0.0 | 81.24 Neigh | 0.063308 | 0.063308 | 0.063308 | 0.0 | 6.32 Comm | 0.035768 | 0.035768 | 0.035768 | 0.0 | 3.57 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.06 Other | | 0.08811 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59565 ave 59565 max 59565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59565 Ave neighs/atom = 513.491 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 : 54161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54161 -828.78931 -828.78931 -193.1819 175.01929 -245.01124 -509.55374 -828.78931 0 54200 -828.78963 -828.78963 -8.8205304 -9.3449233 -14.654145 -2.4625227 -828.78963 0 54300 -828.78965 -828.78965 -1.0384272 -0.45276294 -5.632915 2.9703963 -828.78965 0 54400 -828.78965 -828.78965 -0.30119577 1.2330545 -0.97423148 -1.1624104 -828.78965 0 54500 -828.78965 -828.78965 0.12776511 0.15378742 0.38689631 -0.15738841 -828.78965 0 54600 -828.78965 -828.78965 0.051900366 0.094646248 0.057946147 0.0031087018 -828.78965 0 54700 -828.78965 -828.78965 0.025648627 0.0017839344 0.032116063 0.043045883 -828.78965 0 54758 -828.78965 -828.78965 0.021830134 0.014028802 -0.023041806 0.074503407 -828.78965 0 Loop time of 0.85083 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 = -828.789306746 -828.789651608 -828.789651608 Force two-norm initial, final = 0.716785 0.000107622 Force max component initial, final = 0.59767 8.73879e-05 Final line search alpha, max atom move = 1 8.73879e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66289 | 0.66289 | 0.66289 | 0.0 | 77.91 Neigh | 0.084112 | 0.084112 | 0.084112 | 0.0 | 9.89 Comm | 0.031386 | 0.031386 | 0.031386 | 0.0 | 3.69 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.06 Other | | 0.0718 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 54758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54758 -828.83523 -828.83523 -195.47027 182.33187 -253.23289 -515.50977 -828.83523 0 54800 -828.83556 -828.83556 -6.7068505 22.812141 -45.929164 2.9964713 -828.83556 0 54900 -828.83558 -828.83558 0.23100061 0.7598093 -2.3533748 2.2865674 -828.83558 0 55000 -828.83558 -828.83558 -0.21826529 0.2772934 -1.3064218 0.37433252 -828.83558 0 55100 -828.83558 -828.83558 0.45603813 0.72016631 0.47371296 0.17423511 -828.83558 0 55200 -828.83558 -828.83558 0.19484625 0.13313686 0.094671072 0.35673082 -828.83558 0 55300 -828.83558 -828.83558 0.0050723187 -0.0007683175 0.0031292957 0.012855978 -828.83558 0 55400 -828.83558 -828.83558 0.0017373761 0.0023497626 0.0012370516 0.0016253141 -828.83558 0 55500 -828.83558 -828.83558 -0.00029622911 -0.00024375357 -0.00034822542 -0.00029670835 -828.83558 0 55600 -828.83558 -828.83558 -2.1397875e-07 -4.4382878e-07 -1.1639993e-07 -8.1707524e-08 -828.83558 0 55611 -828.83558 -828.83558 1.4222268e-07 2.4881402e-07 2.21873e-07 -4.4018978e-08 -828.83558 0 Loop time of 1.15866 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 = -828.835228279 -828.83558249 -828.83558249 Force two-norm initial, final = 0.729533 3.99112e-10 Force max component initial, final = 0.604635 2.91814e-10 Final line search alpha, max atom move = 1 2.91814e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94625 | 0.94625 | 0.94625 | 0.0 | 81.67 Neigh | 0.067939 | 0.067939 | 0.067939 | 0.0 | 5.86 Comm | 0.041335 | 0.041335 | 0.041335 | 0.0 | 3.57 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.06 Other | | 0.1022 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59581 ave 59581 max 59581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59581 Ave neighs/atom = 513.629 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 : 55611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55611 -828.8816 -828.8816 -197.13463 189.69621 -261.23802 -519.86207 -828.8816 0 55700 -828.88195 -828.88195 -3.2813087 9.3823597 -21.804347 2.5780609 -828.88195 0 55800 -828.88196 -828.88196 0.48340256 -1.6182858 3.2284563 -0.15996284 -828.88196 0 55900 -828.88196 -828.88196 -0.084209643 0.23457136 -0.31360153 -0.17359875 -828.88196 0 56000 -828.88196 -828.88196 -0.0046026651 -0.004440895 -0.0046780883 -0.004689012 -828.88196 0 56100 -828.88196 -828.88196 -7.6786907e-05 -3.6344856e-05 -0.00012168409 -7.233177e-05 -828.88196 0 56200 -828.88196 -828.88196 -1.4410375e-07 1.8066826e-06 7.5832888e-07 -2.9973227e-06 -828.88196 0 56300 -828.88196 -828.88196 -6.8918386e-08 -1.2970076e-07 4.9679099e-08 -1.2673349e-07 -828.88196 0 56336 -828.88196 -828.88196 2.6528456e-08 2.1290292e-08 5.8555398e-09 5.2439536e-08 -828.88196 0 Loop time of 1.02428 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.881597386 -828.881958597 -828.881958597 Force two-norm initial, final = 0.740563 6.75537e-11 Force max component initial, final = 0.609718 6.1504e-11 Final line search alpha, max atom move = 1 6.1504e-11 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80358 | 0.80358 | 0.80358 | 0.0 | 78.45 Neigh | 0.095347 | 0.095347 | 0.095347 | 0.0 | 9.31 Comm | 0.037637 | 0.037637 | 0.037637 | 0.0 | 3.67 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.06 Other | | 0.08696 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 106 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56336 -828.9283 -828.9283 -243.9063 172.47545 -271.63464 -632.55969 -828.9283 0 56400 -828.9287 -828.9287 -27.574883 38.751579 -67.541644 -53.934582 -828.9287 0 56500 -828.92871 -828.92871 0.95545473 1.3455148 1.6474581 -0.12660876 -828.92871 0 56600 -828.92871 -828.92871 0.78968513 0.95968834 1.0647131 0.34465397 -828.92871 0 56700 -828.92871 -828.92871 0.018850221 0.13269568 -0.12572171 0.049576693 -828.92871 0 56800 -828.92871 -828.92871 -0.00054333518 -0.0031361962 0.00068231947 0.00082387121 -828.92871 0 56900 -828.92871 -828.92871 -0.00052536255 -0.0006509569 -0.00040347486 -0.0005216559 -828.92871 0 57000 -828.92871 -828.92871 -1.1740933e-06 -9.5766793e-07 1.645059e-06 -4.2096712e-06 -828.92871 0 57100 -828.92871 -828.92871 -2.9558789e-06 -3.0835192e-06 -1.8914578e-06 -3.8926598e-06 -828.92871 0 57125 -828.92871 -828.92871 8.344243e-09 2.2500875e-08 -1.8122115e-09 4.3440656e-09 -828.92871 0 Loop time of 1.11108 on 1 procs for 789 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 = -828.92830202 -828.928710162 -828.928710162 Force two-norm initial, final = 0.852872 7.11174e-11 Force max component initial, final = 0.741868 2.63873e-11 Final line search alpha, max atom move = 1 2.63873e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87582 | 0.87582 | 0.87582 | 0.0 | 78.83 Neigh | 0.09905 | 0.09905 | 0.09905 | 0.0 | 8.91 Comm | 0.040747 | 0.040747 | 0.040747 | 0.0 | 3.67 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.06 Other | | 0.09464 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57125 -828.97524 -828.97524 -198.54206 204.90739 -276.93902 -523.59455 -828.97524 0 57200 -828.9756 -828.9756 -6.6491916 -27.237682 18.535588 -11.245481 -828.9756 0 57300 -828.9756 -828.9756 -1.7462862 -0.83882687 -2.6837051 -1.7163266 -828.9756 0 57400 -828.9756 -828.9756 0.31754044 0.4843557 0.18230104 0.28596459 -828.9756 0 57500 -828.9756 -828.9756 -0.025307353 -0.030608501 -0.013284113 -0.032029445 -828.9756 0 57600 -828.9756 -828.9756 0.016226791 -0.039560988 -0.053700201 0.14194156 -828.9756 0 57700 -828.9756 -828.9756 0.0010010842 -0.00087085673 -0.0009315337 0.0048056429 -828.9756 0 57800 -828.9756 -828.9756 4.7421016e-05 0.00014770229 -7.6388806e-05 7.0949565e-05 -828.9756 0 57900 -828.9756 -828.9756 -1.1910583e-08 -5.4514047e-07 6.1276505e-07 -1.0335633e-07 -828.9756 0 58000 -828.9756 -828.9756 -1.3070732e-07 -4.6717652e-07 1.0129604e-07 -2.6241488e-08 -828.9756 0 58100 -828.9756 -828.9756 -1.2184933e-07 -2.605025e-07 -8.5210125e-08 -1.9835369e-08 -828.9756 0 58172 -828.9756 -828.9756 -1.3791253e-08 -2.0386222e-08 -7.5973315e-09 -1.3390206e-08 -828.9756 0 Loop time of 1.41753 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.975236324 -828.975604471 -828.975604471 Force two-norm initial, final = 0.757734 4.14494e-11 Force max component initial, final = 0.614046 2.39064e-11 Final line search alpha, max atom move = 1 2.39064e-11 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 82.07 Neigh | 0.076991 | 0.076991 | 0.076991 | 0.0 | 5.43 Comm | 0.050297 | 0.050297 | 0.050297 | 0.0 | 3.55 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.07 Other | | 0.1258 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 58172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58172 -829.02203 -829.02203 -197.85732 212.50074 -284.29641 -521.77629 -829.02203 0 58200 -829.02236 -829.02236 58.536516 61.821875 115.12217 -1.3344918 -829.02236 0 58300 -829.02239 -829.02239 4.2195648 -0.40042294 5.313432 7.7456854 -829.02239 0 58400 -829.0224 -829.0224 -0.38174224 -1.049955 0.010504417 -0.10577611 -829.0224 0 58500 -829.0224 -829.0224 -0.19060192 -0.073742879 -0.22466535 -0.27339754 -829.0224 0 58600 -829.0224 -829.0224 -0.022587503 -0.037309955 -0.023392376 -0.0070601779 -829.0224 0 58700 -829.0224 -829.0224 -3.982479e-05 -0.00016757884 0.00033072791 -0.00028262345 -829.0224 0 58800 -829.0224 -829.0224 -1.602312e-05 0.00010560467 3.8585664e-05 -0.0001922597 -829.0224 0 58900 -829.0224 -829.0224 -5.8399253e-07 -1.7585464e-06 -5.3026574e-07 5.3683451e-07 -829.0224 0 58976 -829.0224 -829.0224 -2.2789106e-07 -4.6616179e-07 2.8161945e-08 -2.4567334e-07 -829.0224 0 Loop time of 1.1044 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 = -829.022029122 -829.022396122 -829.022396122 Force two-norm initial, final = 0.762491 6.20349e-10 Force max component initial, final = 0.611891 5.46636e-10 Final line search alpha, max atom move = 1 5.46636e-10 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89412 | 0.89412 | 0.89412 | 0.0 | 80.96 Neigh | 0.07332 | 0.07332 | 0.07332 | 0.0 | 6.64 Comm | 0.039554 | 0.039554 | 0.039554 | 0.0 | 3.58 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.06 Other | | 0.09657 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 58976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58976 -829.06851 -829.06851 -196.28143 220.14629 -291.36406 -517.62652 -829.06851 0 59000 -829.06884 -829.06884 86.121112 72.495844 96.645643 89.221849 -829.06884 0 59100 -829.06887 -829.06887 2.5015178 2.0802728 2.68731 2.7369707 -829.06887 0 59200 -829.06887 -829.06887 1.1803223 -0.59277737 2.5980109 1.5357335 -829.06887 0 59300 -829.06887 -829.06887 0.48192457 -1.0132835 1.6029917 0.85606554 -829.06887 0 59400 -829.06887 -829.06887 0.015359617 0.049564861 -0.14276022 0.13927421 -829.06887 0 59500 -829.06887 -829.06887 -0.026534128 -0.0061134557 -0.13939718 0.065908257 -829.06887 0 59600 -829.06887 -829.06887 -0.023767735 -0.0099744395 -0.028779869 -0.032548896 -829.06887 0 59700 -829.06887 -829.06887 0.0014015967 0.0024536702 0.00029894589 0.0014521739 -829.06887 0 59800 -829.06887 -829.06887 -1.4154805e-07 -2.4785419e-07 -1.0890105e-07 -6.7888923e-08 -829.06887 0 59844 -829.06887 -829.06887 -1.4169909e-08 1.923242e-08 -1.8355843e-08 -4.3386306e-08 -829.06887 0 Loop time of 1.19514 on 1 procs for 868 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 = -829.068510242 -829.068872921 -829.068872921 Force two-norm initial, final = 0.764926 8.2031e-11 Force max component initial, final = 0.607003 5.08781e-11 Final line search alpha, max atom move = 1 5.08781e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96495 | 0.96495 | 0.96495 | 0.0 | 80.74 Neigh | 0.082198 | 0.082198 | 0.082198 | 0.0 | 6.88 Comm | 0.042975 | 0.042975 | 0.042975 | 0.0 | 3.60 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.07 Other | | 0.104 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 59844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59844 -829.11445 -829.11445 -193.75493 227.83176 -298.10612 -510.99043 -829.11445 0 59900 -829.11479 -829.11479 -11.606459 -70.382304 -19.154758 54.717685 -829.11479 0 60000 -829.11481 -829.11481 1.3263543 1.6988025 -5.3299212 7.6101815 -829.11481 0 60100 -829.11481 -829.11481 -0.28490831 -0.056468587 -0.71660987 -0.081646487 -829.11481 0 60200 -829.11481 -829.11481 -0.01097184 0.010853287 -0.058640311 0.014871503 -829.11481 0 60300 -829.11481 -829.11481 -1.7664129e-05 -3.3070913e-05 -2.2222085e-05 2.3006106e-06 -829.11481 0 60388 -829.11481 -829.11481 6.3330632e-08 6.1704422e-08 4.4102051e-08 8.4185422e-08 -829.11481 0 Loop time of 0.784177 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.114452408 -829.114807433 -829.114807433 Force two-norm initial, final = 0.764928 1.9839e-10 Force max component initial, final = 0.5992 9.87188e-11 Final line search alpha, max atom move = 1 9.87188e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60572 | 0.60572 | 0.60572 | 0.0 | 77.24 Neigh | 0.082601 | 0.082601 | 0.082601 | 0.0 | 10.53 Comm | 0.029301 | 0.029301 | 0.029301 | 0.0 | 3.74 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.06 Other | | 0.066 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60388 -829.15961 -829.15961 -190.21786 235.54211 -304.48436 -501.71135 -829.15961 0 60400 -829.15989 -829.15989 -50.092129 -110.12052 -12.222669 -27.933201 -829.15989 0 60500 -829.15996 -829.15996 -2.4097196 1.7754677 -4.2608874 -4.7437392 -829.15996 0 60600 -829.15996 -829.15996 1.4284557 2.7527225 1.3914605 0.14118415 -829.15996 0 60700 -829.15996 -829.15996 0.36562853 0.49596825 0.27010663 0.33081072 -829.15996 0 60800 -829.15996 -829.15996 0.069835107 0.063290582 0.082706787 0.063507951 -829.15996 0 60900 -829.15996 -829.15996 0.019801689 0.069486728 -0.0120572 0.0019755373 -829.15996 0 61000 -829.15996 -829.15996 0.009231397 0.022184982 0.006013791 -0.00050458243 -829.15996 0 61100 -829.15996 -829.15996 -7.7811296e-05 -8.9431028e-06 -2.0804796e-05 -0.00020368599 -829.15996 0 61200 -829.15996 -829.15996 -3.1297515e-08 -9.2095594e-07 -5.2707884e-07 1.3541422e-06 -829.15996 0 61234 -829.15996 -829.15996 -4.8400706e-07 -6.1082831e-08 -6.4600614e-07 -7.4493222e-07 -829.15996 0 Loop time of 1.14661 on 1 procs for 846 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 = -829.159612902 -829.159956835 -829.159956835 Force two-norm initial, final = 0.762402 1.18216e-09 Force max component initial, final = 0.588298 8.73503e-10 Final line search alpha, max atom move = 1 8.73503e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94081 | 0.94081 | 0.94081 | 0.0 | 82.05 Neigh | 0.062743 | 0.062743 | 0.062743 | 0.0 | 5.47 Comm | 0.040684 | 0.040684 | 0.040684 | 0.0 | 3.55 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.07 Other | | 0.1014 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 61234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61234 -829.20373 -829.20373 -185.61057 243.25921 -310.4583 -489.63263 -829.20373 0 61300 -829.20405 -829.20405 -10.163838 5.5770769 -30.257073 -5.8115172 -829.20405 0 61400 -829.20406 -829.20406 0.43707406 -0.49864448 3.3790044 -1.5691378 -829.20406 0 61500 -829.20406 -829.20406 -0.036603837 -0.012080452 -0.11163962 0.013908562 -829.20406 0 61582 -829.20406 -829.20406 0.021417292 -0.039525682 0.017819021 0.085958537 -829.20406 0 Loop time of 0.520153 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.203733613 -829.204062982 -829.204062982 Force two-norm initial, final = 0.757273 0.000118795 Force max component initial, final = 0.574115 0.000100791 Final line search alpha, max atom move = 1 0.000100791 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38772 | 0.38772 | 0.38772 | 0.0 | 74.54 Neigh | 0.069955 | 0.069955 | 0.069955 | 0.0 | 13.45 Comm | 0.019854 | 0.019854 | 0.019854 | 0.0 | 3.82 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.06 Other | | 0.04228 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 61582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61582 -829.24654 -829.24654 -179.85335 250.92224 -315.96801 -474.51429 -829.24654 0 61600 -829.2468 -829.2468 27.531623 -31.03177 26.212045 87.414594 -829.2468 0 61700 -829.24685 -829.24685 -16.548082 -25.72956 17.46318 -41.377867 -829.24685 0 61800 -829.24685 -829.24685 0.048832316 -0.21443194 1.5122383 -1.1513094 -829.24685 0 61900 -829.24685 -829.24685 -0.052545721 -0.0071730807 -0.15156419 0.0011001095 -829.24685 0 62000 -829.24685 -829.24685 0.012350783 0.025226817 0.011276939 0.00054859454 -829.24685 0 62022 -829.24685 -829.24685 0.0024791542 0.0032959662 0.0010497792 0.0030917171 -829.24685 0 Loop time of 0.675724 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.246541369 -829.246852707 -829.246852707 Force two-norm initial, final = 0.749391 5.48867e-06 Force max component initial, final = 0.55637 3.86427e-06 Final line search alpha, max atom move = 1 3.86427e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48834 | 0.48834 | 0.48834 | 0.0 | 72.27 Neigh | 0.10753 | 0.10753 | 0.10753 | 0.0 | 15.91 Comm | 0.026299 | 0.026299 | 0.026299 | 0.0 | 3.89 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.06 Other | | 0.05306 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62022 -829.28778 -829.28778 -184.45058 231.66603 -326.81602 -458.20175 -829.28778 0 62100 -829.28807 -829.28807 2.6073308 2.0177003 -1.6677353 7.4720275 -829.28807 0 62200 -829.28807 -829.28807 0.15427156 -0.41967448 0.45537753 0.42711163 -829.28807 0 62300 -829.28807 -829.28807 -0.18086693 -0.16478927 -0.12459919 -0.25321232 -829.28807 0 62400 -829.28807 -829.28807 -0.16487992 -0.36957321 -0.1193167 -0.005749835 -829.28807 0 62500 -829.28807 -829.28807 0.00018001116 -0.0074882076 0.0062070503 0.0018211907 -829.28807 0 62600 -829.28807 -829.28807 3.0141023e-07 1.3284495e-06 -2.3937838e-06 1.969565e-06 -829.28807 0 62700 -829.28807 -829.28807 -6.9920378e-08 -3.9741486e-08 -6.2175667e-08 -1.0784398e-07 -829.28807 0 62718 -829.28807 -829.28807 -7.1364093e-08 5.8714594e-08 5.9264848e-08 -3.3207172e-07 -829.28807 0 Loop time of 0.943529 on 1 procs for 696 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 = -829.287782087 -829.288073356 -829.288073356 Force two-norm initial, final = 0.731842 4.16141e-10 Force max component initial, final = 0.537226 3.89345e-10 Final line search alpha, max atom move = 1 3.89345e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77384 | 0.77384 | 0.77384 | 0.0 | 82.02 Neigh | 0.052012 | 0.052012 | 0.052012 | 0.0 | 5.51 Comm | 0.033423 | 0.033423 | 0.033423 | 0.0 | 3.54 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.06 Other | | 0.08355 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59629 ave 59629 max 59629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59629 Ave neighs/atom = 514.043 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 : 62718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62718 -829.32715 -829.32715 -164.89575 266.02799 -325.60411 -435.11115 -829.32715 0 62800 -829.32741 -829.32741 -11.067492 -8.785196 -21.194486 -3.2227942 -829.32741 0 62900 -829.32741 -829.32741 0.45528187 -0.48295847 -1.9558032 3.8046073 -829.32741 0 63000 -829.32741 -829.32741 0.18868626 0.13658249 0.33208866 0.097387638 -829.32741 0 63100 -829.32741 -829.32741 0.020960528 1.2507544 0.11133964 -1.2992124 -829.32741 0 63200 -829.32741 -829.32741 0.00050237378 0.0055664908 0.0020337459 -0.0060931154 -829.32741 0 63300 -829.32741 -829.32741 -7.9156569e-07 -5.5120793e-07 -9.764635e-07 -8.4702564e-07 -829.32741 0 63400 -829.32741 -829.32741 2.5148447e-08 2.5315995e-08 2.6617979e-08 2.3511366e-08 -829.32741 0 63480 -829.32741 -829.32741 -1.5823071e-08 2.7759724e-08 -2.1197364e-08 -5.4031572e-08 -829.32741 0 Loop time of 1.0315 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.327145877 -829.327411722 -829.327411722 Force two-norm initial, final = 0.726006 8.26391e-11 Force max component initial, final = 0.510136 6.33487e-11 Final line search alpha, max atom move = 1 6.33487e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84834 | 0.84834 | 0.84834 | 0.0 | 82.24 Neigh | 0.053863 | 0.053863 | 0.053863 | 0.0 | 5.22 Comm | 0.036621 | 0.036621 | 0.036621 | 0.0 | 3.55 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.07 Other | | 0.09183 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 63480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63480 -829.36429 -829.36429 -155.45259 273.51675 -329.52322 -410.35129 -829.36429 0 63500 -829.3645 -829.3645 58.880007 117.12737 -1.4487396 60.961394 -829.3645 0 63600 -829.36453 -829.36453 -5.2718814 2.148368 -1.6342737 -16.329739 -829.36453 0 63700 -829.36453 -829.36453 -0.18896107 -1.295591 0.87041337 -0.1417056 -829.36453 0 63800 -829.36453 -829.36453 0.10605996 -0.084606103 0.46556458 -0.062778587 -829.36453 0 63900 -829.36453 -829.36453 0.00039562492 0.0006236343 -0.00061032674 0.0011735672 -829.36453 0 64000 -829.36453 -829.36453 8.1231983e-06 -1.4987017e-05 -9.198149e-07 4.0276427e-05 -829.36453 0 64079 -829.36453 -829.36453 2.9068032e-08 7.7519606e-08 -1.3060486e-08 2.2744976e-08 -829.36453 0 Loop time of 0.804844 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 = -829.364293167 -829.364532103 -829.364532103 Force two-norm initial, final = 0.710473 1.28663e-10 Force max component initial, final = 0.481093 9.08772e-11 Final line search alpha, max atom move = 1 9.08772e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66764 | 0.66764 | 0.66764 | 0.0 | 82.95 Neigh | 0.035904 | 0.035904 | 0.035904 | 0.0 | 4.46 Comm | 0.028726 | 0.028726 | 0.028726 | 0.0 | 3.57 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.06 Other | | 0.07194 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7867 ave 7867 max 7867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 64079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64079 -829.3989 -829.3989 -144.68297 280.86449 -332.81407 -382.09932 -829.3989 0 64100 -829.39908 -829.39908 13.32597 -95.367924 16.707159 118.63868 -829.39908 0 64200 -829.39911 -829.39911 0.89569974 1.4538956 0.10659973 1.1266039 -829.39911 0 64300 -829.39911 -829.39911 0.012073232 -0.085706008 0.021285874 0.10063983 -829.39911 0 64400 -829.39911 -829.39911 -0.036740408 0.013885802 -0.09582033 -0.028286696 -829.39911 0 64500 -829.39911 -829.39911 -5.113668e-06 5.0613168e-06 -1.6526463e-05 -3.8758576e-06 -829.39911 0 64555 -829.39911 -829.39911 -1.5865426e-08 -1.6312835e-07 1.0319681e-07 1.2335256e-08 -829.39911 0 Loop time of 0.651325 on 1 procs for 476 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 = -829.398900786 -829.399110727 -829.399110727 Force two-norm initial, final = 0.692661 2.34597e-10 Force max component initial, final = 0.447958 1.91232e-10 Final line search alpha, max atom move = 1 1.91232e-10 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52963 | 0.52963 | 0.52963 | 0.0 | 81.32 Neigh | 0.039892 | 0.039892 | 0.039892 | 0.0 | 6.12 Comm | 0.023556 | 0.023556 | 0.023556 | 0.0 | 3.62 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.07 Other | | 0.05772 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 44 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 : 64555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64555 -829.43064 -829.43064 -132.5539 288.02849 -335.43135 -350.25886 -829.43064 0 64600 -829.43081 -829.43081 35.618216 -1.7802024 63.277858 45.356991 -829.43081 0 64700 -829.43082 -829.43082 -7.5194582 -12.82012 -10.048776 0.31052163 -829.43082 0 64800 -829.43082 -829.43082 -0.061458859 -0.4192584 -0.18666188 0.4215437 -829.43082 0 64900 -829.43082 -829.43082 0.0042476321 -0.2185475 0.22031728 0.010973117 -829.43082 0 65000 -829.43082 -829.43082 -0.00036980788 -0.0012310557 0.0012704214 -0.0011487894 -829.43082 0 65100 -829.43082 -829.43082 -1.0714303e-05 -2.28571e-05 -8.8851072e-05 7.9565262e-05 -829.43082 0 65200 -829.43082 -829.43082 -9.5982964e-08 -2.2473173e-08 1.074348e-07 -3.7291052e-07 -829.43082 0 65276 -829.43082 -829.43082 9.6522355e-09 1.3644753e-08 8.9213563e-09 6.390597e-09 -829.43082 0 Loop time of 1.01382 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 = -829.430635965 -829.430815518 -829.430815518 Force two-norm initial, final = 0.672899 3.30019e-11 Force max component initial, final = 0.410619 1.59951e-11 Final line search alpha, max atom move = 1 1.59951e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8148 | 0.8148 | 0.8148 | 0.0 | 80.37 Neigh | 0.074156 | 0.074156 | 0.074156 | 0.0 | 7.31 Comm | 0.036663 | 0.036663 | 0.036663 | 0.0 | 3.62 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.06 Other | | 0.08747 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 65276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65276 -829.45916 -829.45916 -119.04242 294.96139 -337.33142 -314.75724 -829.45916 0 65300 -829.45929 -829.45929 29.88951 68.808987 17.616772 3.2427702 -829.45929 0 65400 -829.45931 -829.45931 4.1327852 10.959172 -5.5096134 6.948797 -829.45931 0 65471 -829.45931 -829.45931 0.29965641 0.2011388 0.35502871 0.34280173 -829.45931 0 Loop time of 0.347131 on 1 procs for 195 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 = -829.459160108 -829.459308703 -829.459308703 Force two-norm initial, final = 0.651667 0.000702016 Force max component initial, final = 0.395455 0.000416208 Final line search alpha, max atom move = 1 0.000416208 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21751 | 0.21751 | 0.21751 | 0.0 | 62.66 Neigh | 0.090637 | 0.090637 | 0.090637 | 0.0 | 26.11 Comm | 0.014634 | 0.014634 | 0.014634 | 0.0 | 4.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.05 Other | | 0.02412 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 Neighbor list builds = 100 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65471 -829.48413 -829.48413 -103.83709 301.8102 -338.11577 -275.20569 -829.48413 0 65500 -829.48424 -829.48424 -6.9991437 -2.516599 0.95717406 -19.438006 -829.48424 0 65600 -829.48425 -829.48425 0.71506901 7.7005913 -8.0890668 2.5336826 -829.48425 0 65700 -829.48425 -829.48425 -0.72640789 -0.38807844 -1.2297965 -0.56134872 -829.48425 0 65800 -829.48425 -829.48425 -0.44639776 0.28059296 -1.0972946 -0.52249164 -829.48425 0 65900 -829.48425 -829.48425 0.031310951 -0.081015754 0.11742141 0.057527196 -829.48425 0 65901 -829.48425 -829.48425 -0.088849628 -0.12812268 -0.043727792 -0.094698417 -829.48425 0 Loop time of 0.602278 on 1 procs for 430 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 = -829.484131715 -829.484250094 -829.484250094 Force two-norm initial, final = 0.629274 0.000194827 Force max component initial, final = 0.396366 0.000150186 Final line search alpha, max atom move = 1 0.000150186 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4786 | 0.4786 | 0.4786 | 0.0 | 79.47 Neigh | 0.048821 | 0.048821 | 0.048821 | 0.0 | 8.11 Comm | 0.022142 | 0.022142 | 0.022142 | 0.0 | 3.68 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.06 Other | | 0.05224 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59661 ave 59661 max 59661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59661 Ave neighs/atom = 514.319 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 : 65901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65901 -829.50521 -829.50521 -87.93028 307.79356 -338.8633 -232.7211 -829.50521 0 66000 -829.5053 -829.5053 0.90046272 7.3258629 -3.1341444 -1.4903303 -829.5053 0 66100 -829.5053 -829.5053 -0.02148113 -0.088440301 0.061916885 -0.037919973 -829.5053 0 66200 -829.5053 -829.5053 0.22442009 0.17868453 0.019044415 0.47553133 -829.5053 0 66300 -829.5053 -829.5053 -0.00096196972 -0.044326182 -0.10891633 0.1503566 -829.5053 0 66400 -829.5053 -829.5053 0.0092383938 0.0038570624 -0.00014896244 0.024007081 -829.5053 0 66500 -829.5053 -829.5053 0.0023092506 0.0047606584 0.0041332199 -0.0019661265 -829.5053 0 66600 -829.5053 -829.5053 -0.000647553 0.0013597947 -0.0014068528 -0.0018956009 -829.5053 0 66700 -829.5053 -829.5053 -1.4309505e-07 -4.4510125e-07 8.1649805e-09 7.6511217e-09 -829.5053 0 66800 -829.5053 -829.5053 1.5919513e-08 -1.0027367e-08 2.5811622e-08 3.1974285e-08 -829.5053 0 66802 -829.5053 -829.5053 1.1209859e-08 3.8348574e-08 2.4977976e-09 -7.2167944e-09 -829.5053 0 Loop time of 1.1919 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.505210995 -829.505300372 -829.505300372 Force two-norm initial, final = 0.607691 5.37647e-11 Force max component initial, final = 0.397235 4.49517e-11 Final line search alpha, max atom move = 1 4.49517e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0021 | 1.0021 | 1.0021 | 0.0 | 84.08 Neigh | 0.038064 | 0.038064 | 0.038064 | 0.0 | 3.19 Comm | 0.041901 | 0.041901 | 0.041901 | 0.0 | 3.52 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.07 Other | | 0.1088 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 66802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66802 -829.52206 -829.52206 -70.172621 313.83294 -338.33832 -186.01247 -829.52206 0 66900 -829.52213 -829.52213 0.98865496 4.0298026 2.4785611 -3.5423988 -829.52213 0 67000 -829.52213 -829.52213 0.40693999 -0.07226231 0.70978014 0.58330213 -829.52213 0 67100 -829.52213 -829.52213 -0.40142842 -0.83621491 -0.40717464 0.039104299 -829.52213 0 67200 -829.52213 -829.52213 -0.017261516 -0.018962278 -0.032958957 0.00013668722 -829.52213 0 67300 -829.52213 -829.52213 -0.0022363295 0.031225494 -0.0090670865 -0.028867396 -829.52213 0 67400 -829.52213 -829.52213 -0.00018858316 -0.00066493865 0.00093212367 -0.00083293449 -829.52213 0 67500 -829.52213 -829.52213 -0.00038364894 -0.00029631653 -0.00033931386 -0.00051531643 -829.52213 0 67600 -829.52213 -829.52213 -3.8658718e-07 -1.7534894e-07 -5.5786638e-07 -4.2654624e-07 -829.52213 0 67676 -829.52213 -829.52213 -8.1782189e-09 -1.703204e-08 -1.9536468e-08 1.2033851e-08 -829.52213 0 Loop time of 1.1517 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.522061921 -829.522125452 -829.522125452 Force two-norm initial, final = 0.587022 3.66294e-11 Force max component initial, final = 0.396614 2.29021e-11 Final line search alpha, max atom move = 1 2.29021e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97186 | 0.97186 | 0.97186 | 0.0 | 84.39 Neigh | 0.032675 | 0.032675 | 0.032675 | 0.0 | 2.84 Comm | 0.040498 | 0.040498 | 0.040498 | 0.0 | 3.52 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.07 Other | | 0.1057 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 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 : 67676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67676 -829.53436 -829.53436 -51.166109 319.28131 -337.00298 -135.77665 -829.53436 0 67700 -829.5344 -829.5344 2.586071 9.8963871 -5.3019217 3.1637478 -829.5344 0 67800 -829.5344 -829.5344 -1.1106168 -0.39103582 -0.94937472 -1.9914399 -829.5344 0 67900 -829.5344 -829.5344 -0.0014064412 0.43811596 0.16801611 -0.6103514 -829.5344 0 68000 -829.5344 -829.5344 0.0071691005 0.019357588 0.06128315 -0.059133437 -829.5344 0 68100 -829.5344 -829.5344 0.024403189 -0.019082786 0.10256449 -0.010272139 -829.5344 0 68200 -829.5344 -829.5344 0.0018157008 0.00092791043 -0.00092607412 0.005445266 -829.5344 0 68300 -829.5344 -829.5344 5.4161135e-05 -1.3751407e-05 0.00017152904 4.7057674e-06 -829.5344 0 68400 -829.5344 -829.5344 -4.4948437e-07 1.8965984e-06 4.5860286e-06 -7.8310801e-06 -829.5344 0 68500 -829.5344 -829.5344 8.3217516e-07 5.1498566e-07 6.3946127e-07 1.3420785e-06 -829.5344 0 68600 -829.5344 -829.5344 -5.6517551e-08 -6.8213492e-08 -5.2824114e-08 -4.8515047e-08 -829.5344 0 68622 -829.5344 -829.5344 3.6029389e-09 5.5558964e-09 4.2555846e-09 9.9733587e-10 -829.5344 0 Loop time of 1.23171 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.534358692 -829.534400764 -829.534400764 Force two-norm initial, final = 0.56905 1.56687e-11 Force max component initial, final = 0.395043 6.5124e-12 Final line search alpha, max atom move = 1 6.5124e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 85.40 Neigh | 0.021794 | 0.021794 | 0.021794 | 0.0 | 1.77 Comm | 0.042896 | 0.042896 | 0.042896 | 0.0 | 3.48 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.07 Other | | 0.1142 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59725 ave 59725 max 59725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59725 Ave neighs/atom = 514.871 Neighbor list builds = 24 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 : 68622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68622 -829.54179 -829.54179 -30.875483 324.20119 -334.79473 -82.032913 -829.54179 0 68700 -829.54182 -829.54182 1.8645099 2.1914038 1.7066265 1.6954992 -829.54182 0 68800 -829.54182 -829.54182 0.093309979 0.19803359 0.10989475 -0.027998405 -829.54182 0 68900 -829.54182 -829.54182 0.0029511111 0.0026736699 0.0060973467 8.2316757e-05 -829.54182 0 68965 -829.54182 -829.54182 -0.00096761388 -0.0013882075 -0.0006636032 -0.00085103092 -829.54182 0 Loop time of 0.457557 on 1 procs for 343 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 = -829.541789548 -829.541816046 -829.541816046 Force two-norm initial, final = 0.555471 2.10425e-06 Force max component initial, final = 0.392451 1.62719e-06 Final line search alpha, max atom move = 1 1.62719e-06 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38347 | 0.38347 | 0.38347 | 0.0 | 83.81 Neigh | 0.016098 | 0.016098 | 0.016098 | 0.0 | 3.52 Comm | 0.016062 | 0.016062 | 0.016062 | 0.0 | 3.51 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.07 Other | | 0.04155 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 68965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68965 -829.54406 -829.54406 -9.3746685 328.5242 -331.70372 -24.944492 -829.54406 0 69000 -829.54408 -829.54408 -2.183948 -0.5805072 -3.6269252 -2.3444117 -829.54408 0 69100 -829.54408 -829.54408 -0.48176399 0.083057927 -0.015042316 -1.5133076 -829.54408 0 69200 -829.54408 -829.54408 -0.099314631 -0.40472816 0.21690872 -0.11012445 -829.54408 0 69300 -829.54408 -829.54408 0.033530537 -0.12480943 0.068940144 0.15646089 -829.54408 0 69400 -829.54408 -829.54408 -0.0011342529 -0.00064447303 0.0003554143 -0.0031137001 -829.54408 0 69500 -829.54408 -829.54408 -0.0017065973 -0.0011359225 -0.0015255092 -0.0024583603 -829.54408 0 69600 -829.54408 -829.54408 -1.2836121e-05 -2.0541721e-05 -2.8637825e-05 1.0671183e-05 -829.54408 0 69700 -829.54408 -829.54408 -9.4450695e-08 -3.4651005e-07 -4.4957315e-07 5.1273112e-07 -829.54408 0 69800 -829.54408 -829.54408 -4.810472e-07 1.7760999e-07 -1.7132358e-06 9.2484215e-08 -829.54408 0 69863 -829.54408 -829.54408 2.1188539e-08 -2.6495912e-08 -3.9205666e-08 1.292672e-07 -829.54408 0 Loop time of 1.15339 on 1 procs for 898 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 = -829.544061973 -829.544080316 -829.544080316 Force two-norm initial, final = 0.548107 1.71581e-10 Force max component initial, final = 0.388826 1.51528e-10 Final line search alpha, max atom move = 1 1.51528e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.001 | 1.001 | 1.001 | 0.0 | 86.79 Neigh | 0.003592 | 0.003592 | 0.003592 | 0.0 | 0.31 Comm | 0.039434 | 0.039434 | 0.039434 | 0.0 | 3.42 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.07 Other | | 0.1084 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 69863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69863 -829.5414 -829.5414 11.191512 -328.45083 332.2949 29.730472 -829.5414 0 69900 -829.54142 -829.54142 0.1257346 0.45047808 0.035004799 -0.10827909 -829.54142 0 70000 -829.54142 -829.54142 -0.11309175 -0.11926081 -0.20160408 -0.018410365 -829.54142 0 70100 -829.54142 -829.54142 0.060714204 0.046637656 0.057956739 0.077548217 -829.54142 0 70198 -829.54142 -829.54142 0.041281659 0.021941741 0.023623664 0.07827957 -829.54142 0 Loop time of 0.434196 on 1 procs for 335 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 = -829.541403637 -829.541422325 -829.541422325 Force two-norm initial, final = 0.548896 0.000115384 Force max component initial, final = 0.389518 9.17598e-05 Final line search alpha, max atom move = 1 9.17598e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37299 | 0.37299 | 0.37299 | 0.0 | 85.90 Neigh | 0.005398 | 0.005398 | 0.005398 | 0.0 | 1.24 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 3.47 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.07 Other | | 0.04041 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 70198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70198 -829.53361 -829.53361 32.70874 -324.59739 335.93291 86.790703 -829.53361 0 70200 -829.53363 -829.53363 -3.4943723 22.83311 -18.779655 -14.536572 -829.53363 0 70300 -829.53364 -829.53364 -3.9765216 -2.1286577 -7.9464794 -1.8544276 -829.53364 0 70400 -829.53364 -829.53364 0.040688716 0.021726891 0.046746679 0.053592578 -829.53364 0 70500 -829.53364 -829.53364 0.042575605 0.057506735 0.052047168 0.018172913 -829.53364 0 70600 -829.53364 -829.53364 -3.5675759e-07 -8.8814512e-06 3.9613664e-07 7.4150418e-06 -829.53364 0 70693 -829.53364 -829.53364 2.9333003e-08 2.4809742e-08 4.5880523e-08 1.7308745e-08 -829.53364 0 Loop time of 0.662779 on 1 procs for 495 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 = -829.533610824 -829.533638319 -829.533638319 Force two-norm initial, final = 0.557811 8.77202e-11 Force max component initial, final = 0.393784 5.37795e-11 Final line search alpha, max atom move = 1 5.37795e-11 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55185 | 0.55185 | 0.55185 | 0.0 | 83.26 Neigh | 0.02703 | 0.02703 | 0.02703 | 0.0 | 4.08 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 3.53 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.06 Other | | 0.05996 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 70693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70693 -829.52098 -829.52098 52.98364 -320.14815 338.61709 140.48198 -829.52098 0 70700 -829.52101 -829.52101 -20.318515 -31.481065 -7.9229348 -21.551544 -829.52101 0 70800 -829.52102 -829.52102 0.026172512 -0.30482171 0.98192572 -0.59858648 -829.52102 0 70900 -829.52102 -829.52102 0.332458 0.084414259 0.93404637 -0.021086632 -829.52102 0 71000 -829.52102 -829.52102 0.052399324 0.0048161846 -0.22069116 0.37307295 -829.52102 0 71100 -829.52102 -829.52102 0.0084620149 0.0036852968 0.012858502 0.008842246 -829.52102 0 71200 -829.52102 -829.52102 3.1611861e-05 5.9044973e-05 -0.00020012039 0.000235911 -829.52102 0 71300 -829.52102 -829.52102 1.6504536e-05 1.7577824e-05 1.5461978e-05 1.6473808e-05 -829.52102 0 71400 -829.52102 -829.52102 9.6066432e-08 9.2163601e-07 -4.710827e-07 -1.6235402e-07 -829.52102 0 71500 -829.52102 -829.52102 -4.3855394e-08 -3.9487868e-08 5.2910247e-09 -9.7369339e-08 -829.52102 0 71556 -829.52102 -829.52102 -2.6260789e-08 -1.598421e-08 -3.6681441e-08 -2.6116717e-08 -829.52102 0 Loop time of 1.14966 on 1 procs for 863 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 = -829.52097715 -829.521020829 -829.521020829 Force two-norm initial, final = 0.572738 7.57921e-11 Force max component initial, final = 0.396932 4.29971e-11 Final line search alpha, max atom move = 1 4.29971e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96421 | 0.96421 | 0.96421 | 0.0 | 83.87 Neigh | 0.039452 | 0.039452 | 0.039452 | 0.0 | 3.43 Comm | 0.040581 | 0.040581 | 0.040581 | 0.0 | 3.53 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.06 Other | | 0.1045 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59650 ave 59650 max 59650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59650 Ave neighs/atom = 514.224 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 : 71556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71556 -829.50382 -829.50382 72.05659 -315.09921 340.41947 190.84951 -829.50382 0 71600 -829.50388 -829.50388 18.16565 30.577096 3.8100584 20.109797 -829.50388 0 71700 -829.50388 -829.50388 0.082115066 0.13049216 0.055125613 0.060727429 -829.50388 0 71770 -829.50388 -829.50388 0.027059403 0.032097929 0.018260858 0.030819422 -829.50388 0 Loop time of 0.301549 on 1 procs for 214 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 = -829.503815608 -829.503881259 -829.503881259 Force two-norm initial, final = 0.591918 9.94446e-05 Force max component initial, final = 0.399049 3.76282e-05 Final line search alpha, max atom move = 1 3.76282e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23927 | 0.23927 | 0.23927 | 0.0 | 79.35 Neigh | 0.025087 | 0.025087 | 0.025087 | 0.0 | 8.32 Comm | 0.01101 | 0.01101 | 0.01101 | 0.0 | 3.65 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.06 Other | | 0.02595 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59634 ave 59634 max 59634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59634 Ave neighs/atom = 514.086 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 : 71770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71770 -829.48245 -829.48245 89.84993 -309.50669 341.34997 237.70651 -829.48245 0 71800 -829.48254 -829.48254 -35.849227 -72.929088 -5.8436472 -28.774947 -829.48254 0 71900 -829.48254 -829.48254 -0.1599384 -1.9734565 0.67713839 0.81650293 -829.48254 0 72000 -829.48254 -829.48254 -0.67712215 -0.36637443 -0.77111314 -0.89387887 -829.48254 0 72100 -829.48254 -829.48254 -0.12251766 -0.077917088 0.06183562 -0.3514715 -829.48254 0 72200 -829.48254 -829.48254 -0.00016082771 0.0011144898 -0.0019610824 0.0003641095 -829.48254 0 72300 -829.48254 -829.48254 -4.5267609e-07 -2.1536383e-07 -7.903127e-07 -3.5235175e-07 -829.48254 0 72400 -829.48254 -829.48254 2.8189904e-08 -4.1617074e-08 7.8437491e-08 4.7749294e-08 -829.48254 0 72410 -829.48254 -829.48254 1.3172858e-08 1.8546921e-08 1.0332551e-08 1.0639102e-08 -829.48254 0 Loop time of 0.866095 on 1 procs for 640 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 = -829.482452951 -829.482544931 -829.482544931 Force two-norm initial, final = 0.613672 3.95885e-11 Force max component initial, final = 0.400144 2.17428e-11 Final line search alpha, max atom move = 1 2.17428e-11 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71517 | 0.71517 | 0.71517 | 0.0 | 82.57 Neigh | 0.041725 | 0.041725 | 0.041725 | 0.0 | 4.82 Comm | 0.030855 | 0.030855 | 0.030855 | 0.0 | 3.56 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.06 Other | | 0.07765 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 72410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72410 -829.45723 -829.45723 106.23727 -303.52864 341.37398 280.86646 -829.45723 0 72500 -829.45734 -829.45734 0.43485641 5.9993704 -2.7171045 -1.9776966 -829.45734 0 72600 -829.45735 -829.45735 -0.012389445 0.082919005 -0.087900399 -0.032186942 -829.45735 0 72700 -829.45735 -829.45735 -0.0018383337 -0.013935007 0.030811839 -0.022391833 -829.45735 0 72800 -829.45735 -829.45735 -5.2037946e-05 -0.00050028402 0.00033602474 8.1454436e-06 -829.45735 0 72884 -829.45735 -829.45735 -6.8098966e-08 9.4783306e-08 -1.4750404e-07 -1.5157616e-07 -829.45735 0 Loop time of 0.658264 on 1 procs for 474 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 = -829.457225217 -829.457346353 -829.457346353 Force two-norm initial, final = 0.636546 2.72562e-10 Force max component initial, final = 0.400179 1.77685e-10 Final line search alpha, max atom move = 1 1.77685e-10 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53073 | 0.53073 | 0.53073 | 0.0 | 80.63 Neigh | 0.046458 | 0.046458 | 0.046458 | 0.0 | 7.06 Comm | 0.023622 | 0.023622 | 0.023622 | 0.0 | 3.59 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.06 Other | | 0.05694 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 72884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72884 -829.42847 -829.42847 121.27326 -297.13154 340.57746 320.37385 -829.42847 0 72900 -829.4286 -829.4286 -5.1695373 -31.665671 6.7063706 9.4506888 -829.4286 0 73000 -829.42862 -829.42862 8.2723247 19.007509 8.8229563 -3.0134912 -829.42862 0 73100 -829.42862 -829.42862 0.00040579298 0.0006900268 0.00049510635 3.2245802e-05 -829.42862 0 73148 -829.42862 -829.42862 2.6569351e-05 5.7437233e-05 -1.7734652e-05 4.0005473e-05 -829.42862 0 Loop time of 0.388324 on 1 procs for 264 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.428472885 -829.428624808 -829.428624808 Force two-norm initial, final = 0.659415 8.89262e-08 Force max component initial, final = 0.399252 6.7337e-08 Final line search alpha, max atom move = 1 6.7337e-08 Iterations, force evaluations = 264 528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29497 | 0.29497 | 0.29497 | 0.0 | 75.96 Neigh | 0.04662 | 0.04662 | 0.04662 | 0.0 | 12.01 Comm | 0.014657 | 0.014657 | 0.014657 | 0.0 | 3.77 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.05 Other | | 0.03181 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 73148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73148 -829.39654 -829.39654 134.92015 -290.40485 338.97679 356.18851 -829.39654 0 73200 -829.39671 -829.39671 -7.3885186 -15.639137 -4.8202598 -1.7061594 -829.39671 0 73300 -829.39672 -829.39672 0.66333139 4.7214488 -7.4099389 4.6784843 -829.39672 0 73400 -829.39672 -829.39672 -0.096765407 -0.27030223 -0.055063475 0.035069482 -829.39672 0 73500 -829.39672 -829.39672 0.018291377 0.041640436 0.064304188 -0.051070494 -829.39672 0 73600 -829.39672 -829.39672 -2.8771766e-07 1.8853464e-06 1.5736965e-06 -4.3221959e-06 -829.39672 0 73700 -829.39672 -829.39672 -6.3085974e-09 5.2392833e-09 -1.7478624e-08 -6.6864517e-09 -829.39672 0 73706 -829.39672 -829.39672 -3.8944931e-08 -7.5548128e-08 1.5393979e-08 -5.6680644e-08 -829.39672 0 Loop time of 0.808727 on 1 procs for 558 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 = -829.396537209 -829.396720343 -829.396720343 Force two-norm initial, final = 0.681378 1.14447e-10 Force max component initial, final = 0.417562 8.85714e-11 Final line search alpha, max atom move = 1 8.85714e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62264 | 0.62264 | 0.62264 | 0.0 | 76.99 Neigh | 0.088093 | 0.088093 | 0.088093 | 0.0 | 10.89 Comm | 0.030147 | 0.030147 | 0.030147 | 0.0 | 3.73 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.06 Other | | 0.06723 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73706 -829.36176 -829.36176 147.18205 -283.40298 336.6121 388.33704 -829.36176 0 73800 -829.36197 -829.36197 -2.3958235 -0.89957251 -1.3659234 -4.9219746 -829.36197 0 73900 -829.36197 -829.36197 0.15842752 0.18270953 0.10017356 0.19239948 -829.36197 0 73973 -829.36197 -829.36197 -1.3113202e-05 -6.798307e-06 9.124398e-06 -4.1665697e-05 -829.36197 0 Loop time of 0.394519 on 1 procs for 267 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 = -829.361756457 -829.361970212 -829.361970212 Force two-norm initial, final = 0.701771 2.70377e-07 Force max component initial, final = 0.45526 4.95639e-08 Final line search alpha, max atom move = 1 4.95639e-08 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29898 | 0.29898 | 0.29898 | 0.0 | 75.78 Neigh | 0.04829 | 0.04829 | 0.04829 | 0.0 | 12.24 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 3.75 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.06 Other | | 0.0322 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 73973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73973 -829.32446 -829.32446 158.07617 -276.17586 333.52699 416.87738 -829.32446 0 74000 -829.32468 -829.32468 9.8536672 31.191203 -1.3245505 -0.30565048 -829.32468 0 74100 -829.32471 -829.32471 0.18745805 0.32550482 0.6385047 -0.40163536 -829.32471 0 74172 -829.32471 -829.32471 -0.00016018729 0.011947906 0.010449911 -0.022878379 -829.32471 0 Loop time of 0.328765 on 1 procs for 199 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 = -829.324462861 -829.324705788 -829.324705788 Force two-norm initial, final = 0.720116 4.95665e-05 Force max component initial, final = 0.488732 2.68215e-05 Final line search alpha, max atom move = 1 2.68215e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22259 | 0.22259 | 0.22259 | 0.0 | 67.70 Neigh | 0.068314 | 0.068314 | 0.068314 | 0.0 | 20.78 Comm | 0.013277 | 0.013277 | 0.013277 | 0.0 | 4.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.05 Other | | 0.02436 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59586 ave 59586 max 59586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59586 Ave neighs/atom = 513.672 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 : 74172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74172 -829.28498 -829.28498 167.63087 -268.75781 329.77862 441.87181 -829.28498 0 74200 -829.28522 -829.28522 -80.293327 -94.409887 -32.397182 -114.07291 -829.28522 0 74300 -829.28525 -829.28525 4.6551249 7.4647292 6.6194098 -0.11876424 -829.28525 0 74400 -829.28525 -829.28525 -0.12948722 -0.17530877 -0.0851835 -0.12796939 -829.28525 0 74500 -829.28525 -829.28525 0.072437006 -0.057866108 0.066853564 0.20832356 -829.28525 0 74600 -829.28525 -829.28525 1.8702416e-05 8.3832875e-05 -6.8794756e-05 4.106913e-05 -829.28525 0 74691 -829.28525 -829.28525 -2.8356319e-07 -4.9886242e-07 2.7686677e-07 -6.2869391e-07 -829.28525 0 Loop time of 0.721107 on 1 procs for 519 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 = -829.284979933 -829.285249965 -829.285249965 Force two-norm initial, final = 0.736067 1.05548e-09 Force max component initial, final = 0.518049 7.37071e-10 Final line search alpha, max atom move = 1 7.37071e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58041 | 0.58041 | 0.58041 | 0.0 | 80.49 Neigh | 0.051948 | 0.051948 | 0.051948 | 0.0 | 7.20 Comm | 0.025936 | 0.025936 | 0.025936 | 0.0 | 3.60 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.06 Other | | 0.06227 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 74691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74691 -829.24365 -829.24365 187.28191 -234.47376 331.10861 465.21086 -829.24365 0 74700 -829.24385 -829.24385 19.008476 16.759616 45.371116 -5.1053058 -829.24385 0 74800 -829.24394 -829.24394 -0.13529499 -22.424763 5.7651015 16.253776 -829.24394 0 74900 -829.24394 -829.24394 0.10632053 0.26345302 -0.075272568 0.13078115 -829.24394 0 74934 -829.24394 -829.24394 0.071236402 -0.2229328 0.39428071 0.042361293 -829.24394 0 Loop time of 0.368394 on 1 procs for 243 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 = -829.243646156 -829.243941621 -829.243941621 Force two-norm initial, final = 0.742317 0.000568413 Force max component initial, final = 0.545427 0.000462269 Final line search alpha, max atom move = 1 0.000462269 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27231 | 0.27231 | 0.27231 | 0.0 | 73.92 Neigh | 0.052475 | 0.052475 | 0.052475 | 0.0 | 14.24 Comm | 0.014056 | 0.014056 | 0.014056 | 0.0 | 3.82 Output | 5.4598e-05 | 5.4598e-05 | 5.4598e-05 | 0.0 | 0.01 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.05 Other | | 0.0293 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 74934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74934 -829.20077 -829.20077 182.85104 -253.98796 320.73167 481.80941 -829.20077 0 75000 -829.20107 -829.20107 -7.4346767 -4.6191194 -10.733086 -6.9518242 -829.20107 0 75100 -829.20108 -829.20108 1.0041333 -1.5567221 2.468554 2.1005681 -829.20108 0 75200 -829.20108 -829.20108 0.013578809 0.0072913777 0.014559642 0.018885407 -829.20108 0 75300 -829.20108 -829.20108 0.00033115318 0.00032500824 0.00027042042 0.00039803087 -829.20108 0 75400 -829.20108 -829.20108 -1.2557606e-08 -2.5284259e-08 -1.7086119e-09 -1.0679946e-08 -829.20108 0 75430 -829.20108 -829.20108 -1.8142092e-08 -3.2133325e-08 -2.5275129e-08 2.9821775e-09 -829.20108 0 Loop time of 0.697972 on 1 procs for 496 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 = -829.200768704 -829.201084427 -829.201084427 Force two-norm initial, final = 0.760541 6.95401e-11 Force max component initial, final = 0.564906 3.76779e-11 Final line search alpha, max atom move = 1 3.76779e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5554 | 0.5554 | 0.5554 | 0.0 | 79.57 Neigh | 0.057299 | 0.057299 | 0.057299 | 0.0 | 8.21 Comm | 0.025248 | 0.025248 | 0.025248 | 0.0 | 3.62 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.06 Other | | 0.05949 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 75430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75430 -829.15664 -829.15664 199.943 -227.86821 315.47653 512.22068 -829.15664 0 75500 -829.15697 -829.15697 8.8559483 1.0764213 20.920271 4.5711529 -829.15697 0 75600 -829.15698 -829.15698 -1.8700538 -5.0128422 -1.2939152 0.69659593 -829.15698 0 75700 -829.15698 -829.15698 0.49381787 1.204553 -0.38102945 0.6579301 -829.15698 0 75800 -829.15698 -829.15698 -0.0020967906 0.049993784 0.097771185 -0.15405534 -829.15698 0 75900 -829.15698 -829.15698 -0.0010550157 -0.00062248494 -0.0013300635 -0.0012124986 -829.15698 0 76000 -829.15698 -829.15698 -6.7148917e-05 -5.6965645e-06 -0.00015769677 -3.8053414e-05 -829.15698 0 76100 -829.15698 -829.15698 -3.5523329e-07 1.4803825e-06 -2.8225674e-06 2.7648509e-07 -829.15698 0 76128 -829.15698 -829.15698 -7.4568668e-08 -2.9360932e-07 -1.5040339e-08 8.4943655e-08 -829.15698 0 Loop time of 0.996753 on 1 procs for 698 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.156639985 -829.156979823 -829.156979823 Force two-norm initial, final = 0.774734 3.79962e-10 Force max component initial, final = 0.600582 3.44282e-10 Final line search alpha, max atom move = 1 3.44282e-10 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78188 | 0.78188 | 0.78188 | 0.0 | 78.44 Neigh | 0.093195 | 0.093195 | 0.093195 | 0.0 | 9.35 Comm | 0.036517 | 0.036517 | 0.036517 | 0.0 | 3.66 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.06 Other | | 0.08442 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76128 -829.11151 -829.11151 193.10455 -238.34033 308.80716 508.84682 -829.11151 0 76200 -829.11185 -829.11185 0.89639833 13.021006 -17.689082 7.3572709 -829.11185 0 76300 -829.11186 -829.11186 -0.58470637 -3.4467097 1.7970327 -0.10444211 -829.11186 0 76377 -829.11186 -829.11186 -0.0043276424 0.27872846 -0.23613178 -0.055579602 -829.11186 0 Loop time of 0.432229 on 1 procs for 249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.111512442 -829.111860353 -829.111860353 Force two-norm initial, final = 0.773065 0.000465173 Force max component initial, final = 0.596647 0.000326845 Final line search alpha, max atom move = 1 0.000326845 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2781 | 0.2781 | 0.2781 | 0.0 | 64.34 Neigh | 0.1054 | 0.1054 | 0.1054 | 0.0 | 24.38 Comm | 0.01792 | 0.01792 | 0.01792 | 0.0 | 4.15 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.01 Modify | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.05 Other | | 0.03057 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 Neighbor list builds = 118 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76377 -829.06562 -829.06562 196.64422 -230.28806 302.15205 518.06868 -829.06562 0 76400 -829.06594 -829.06594 29.694972 2.0733411 45.616076 41.395499 -829.06594 0 76500 -829.06597 -829.06597 -0.80602043 -1.0318085 -0.97849419 -0.40775862 -829.06597 0 76600 -829.06598 -829.06598 0.18983935 0.17918466 0.71647282 -0.32613942 -829.06598 0 76700 -829.06598 -829.06598 -0.033229739 0.082043647 -0.1895673 0.0078344331 -829.06598 0 76800 -829.06598 -829.06598 -0.00036865307 -0.00054964452 -0.00042395888 -0.0001323558 -829.06598 0 76900 -829.06598 -829.06598 -7.0420013e-08 8.9413231e-08 -4.3443769e-08 -2.572295e-07 -829.06598 0 76939 -829.06598 -829.06598 3.0736856e-08 -1.9019452e-09 7.0809082e-08 2.3303432e-08 -829.06598 0 Loop time of 0.776553 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.065617913 -829.065976248 -829.065976248 Force two-norm initial, final = 0.775247 1.3651e-10 Force max component initial, final = 0.607481 8.30309e-11 Final line search alpha, max atom move = 1 8.30309e-11 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62869 | 0.62869 | 0.62869 | 0.0 | 80.96 Neigh | 0.051975 | 0.051975 | 0.051975 | 0.0 | 6.69 Comm | 0.027768 | 0.027768 | 0.027768 | 0.0 | 3.58 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.07 Other | | 0.06746 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 76939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76939 -829.01922 -829.01922 210.57245 -211.38612 311.51379 531.58968 -829.01922 0 77000 -829.01958 -829.01958 -22.225708 -8.1419912 -22.353205 -36.181928 -829.01958 0 77100 -829.01959 -829.01959 -1.0112249 -1.4496303 0.35846166 -1.9425062 -829.01959 0 77200 -829.01959 -829.01959 0.0076406362 0.0022293277 0.0092494047 0.011443176 -829.01959 0 77300 -829.01959 -829.01959 0.0013364818 0.001303854 0.0013953118 0.0013102797 -829.01959 0 77400 -829.01959 -829.01959 -3.7530646e-08 -2.4297394e-07 3.5917121e-07 -2.2878921e-07 -829.01959 0 77500 -829.01959 -829.01959 -4.0212178e-08 -5.073531e-08 -3.7417724e-08 -3.2483501e-08 -829.01959 0 77600 -829.01959 -829.01959 1.3553975e-08 -4.6643008e-09 1.205184e-08 3.3274384e-08 -829.01959 0 77700 -829.01959 -829.01959 1.8156776e-08 1.0328137e-08 2.9172387e-08 1.4969805e-08 -829.01959 0 77741 -829.01959 -829.01959 -1.1402294e-09 -2.3538231e-09 3.9670536e-09 -5.0339186e-09 -829.01959 0 Loop time of 1.10563 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.019221241 -829.019592486 -829.019592486 Force two-norm initial, final = 0.786135 1.30536e-11 Force max component initial, final = 0.623358 5.90288e-12 Final line search alpha, max atom move = 1 5.90288e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89699 | 0.89699 | 0.89699 | 0.0 | 81.13 Neigh | 0.072099 | 0.072099 | 0.072099 | 0.0 | 6.52 Comm | 0.039583 | 0.039583 | 0.039583 | 0.0 | 3.58 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.06 Other | | 0.09615 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 77741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77741 -828.97256 -828.97256 200.62332 -215.05918 288.27136 528.65778 -828.97256 0 77800 -828.97292 -828.97292 1.5811329 2.3811709 -0.4605229 2.8227506 -828.97292 0 77900 -828.97293 -828.97293 0.17115834 0.22375958 0.08724981 0.20246563 -828.97293 0 78000 -828.97293 -828.97293 0.082027959 -0.002684581 0.19589591 0.052872545 -828.97293 0 78084 -828.97293 -828.97293 0.038020571 0.1402929 -0.041235734 0.015004545 -828.97293 0 Loop time of 0.520146 on 1 procs for 343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.972559161 -828.972933555 -828.972933555 Force two-norm initial, final = 0.77264 0.00018256 Force max component initial, final = 0.619943 0.000164529 Final line search alpha, max atom move = 1 0.000164529 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3834 | 0.3834 | 0.3834 | 0.0 | 73.71 Neigh | 0.075145 | 0.075145 | 0.075145 | 0.0 | 14.45 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 3.81 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.06 Other | | 0.04143 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59554 ave 59554 max 59554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59554 Ave neighs/atom = 513.397 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 : 78084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78084 -828.92585 -828.92585 201.20845 -207.1828 280.64442 530.16372 -828.92585 0 78100 -828.92615 -828.92615 -65.998074 -78.436411 -134.50061 14.942795 -828.92615 0 78200 -828.92622 -828.92622 -6.9155748 -24.685497 3.4440562 0.49471644 -828.92622 0 78300 -828.92622 -828.92622 0.060577813 0.3706709 -0.15031317 -0.038624288 -828.92622 0 78362 -828.92622 -828.92622 -0.03588509 -0.017680561 -0.048364683 -0.041610027 -828.92622 0 Loop time of 0.450847 on 1 procs for 278 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 = -828.925852007 -828.926223357 -828.926223357 Force two-norm initial, final = 0.767322 0.000100359 Force max component initial, final = 0.621732 5.67192e-05 Final line search alpha, max atom move = 1 5.67192e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3126 | 0.3126 | 0.3126 | 0.0 | 69.34 Neigh | 0.085816 | 0.085816 | 0.085816 | 0.0 | 19.03 Comm | 0.017926 | 0.017926 | 0.017926 | 0.0 | 3.98 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.05 Other | | 0.03423 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 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 : 78362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78362 -828.87926 -828.87926 212.34611 -193.49125 273.52406 557.00553 -828.87926 0 78400 -828.87961 -828.87961 3.3244215 50.008725 -50.095732 10.060271 -828.87961 0 78500 -828.87964 -828.87964 -0.23464397 -0.3731436 -0.27097208 -0.059816223 -828.87964 0 78600 -828.87964 -828.87964 -0.39559012 -1.1088368 0.15023973 -0.22817334 -828.87964 0 78700 -828.87964 -828.87964 0.023656818 0.68501428 -0.071447875 -0.54259595 -828.87964 0 78800 -828.87964 -828.87964 -0.016359013 -0.0043301255 -0.020495739 -0.024251174 -828.87964 0 78900 -828.87964 -828.87964 -0.021316559 -0.048465704 -0.0042639762 -0.011219996 -828.87964 0 79000 -828.87964 -828.87964 -0.0074669748 -0.0018884155 -0.012345106 -0.0081674027 -828.87964 0 79077 -828.87964 -828.87964 -0.00017626356 -0.0033615513 0.0035171803 -0.00068441972 -828.87964 0 Loop time of 0.986069 on 1 procs for 715 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 = -828.879256844 -828.879635865 -828.879635865 Force two-norm initial, final = 0.785047 5.77799e-06 Force max component initial, final = 0.653234 4.1249e-06 Final line search alpha, max atom move = 1 4.1249e-06 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79976 | 0.79976 | 0.79976 | 0.0 | 81.11 Neigh | 0.064399 | 0.064399 | 0.064399 | 0.0 | 6.53 Comm | 0.035326 | 0.035326 | 0.035326 | 0.0 | 3.58 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.07 Other | | 0.08581 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 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 : 79077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79077 -828.833 -828.833 199.84991 -192.02784 264.87925 526.69832 -828.833 0 79100 -828.83333 -828.83333 -10.145208 -18.125987 -13.831847 1.5222111 -828.83333 0 79200 -828.83336 -828.83336 -1.7380159 0.14239406 6.049524 -11.405966 -828.83336 0 79300 -828.83336 -828.83336 -0.067870964 -0.071130151 -0.16094386 0.028461115 -828.83336 0 79400 -828.83336 -828.83336 -0.0006896183 -0.0019132632 -0.0021402155 0.0019846238 -828.83336 0 79500 -828.83336 -828.83336 -9.1055904e-09 1.7138337e-07 5.6513566e-08 -2.5521371e-07 -828.83336 0 79530 -828.83336 -828.83336 -6.7282082e-09 -1.1137341e-08 1.3467974e-08 -2.2515257e-08 -828.83336 0 Loop time of 0.651613 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 = -828.832998698 -828.833362828 -828.833362828 Force two-norm initial, final = 0.75039 5.91766e-11 Force max component initial, final = 0.617715 2.64058e-11 Final line search alpha, max atom move = 1 2.64058e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50619 | 0.50619 | 0.50619 | 0.0 | 77.68 Neigh | 0.066434 | 0.066434 | 0.066434 | 0.0 | 10.20 Comm | 0.023998 | 0.023998 | 0.023998 | 0.0 | 3.68 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.05 Other | | 0.05454 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 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 : 79530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79530 -828.78719 -828.78719 198.09976 -184.50267 256.67045 522.13151 -828.78719 0 79600 -828.78754 -828.78754 -1.107622 12.750078 -7.3135322 -8.7594117 -828.78754 0 79700 -828.78755 -828.78755 -0.59031986 -1.0817279 -0.56622576 -0.12300597 -828.78755 0 79800 -828.78755 -828.78755 -0.0019920945 -0.0035301462 -0.0013796346 -0.0010665028 -828.78755 0 79900 -828.78755 -828.78755 -5.5751356e-05 0.0008800858 8.9399855e-05 -0.0011367397 -828.78755 0 79983 -828.78755 -828.78755 7.7873626e-07 1.096143e-06 3.5207457e-07 8.8799126e-07 -828.78755 0 Loop time of 0.670585 on 1 procs for 453 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 = -828.787191627 -828.787548397 -828.787548397 Force two-norm initial, final = 0.738969 1.74141e-09 Force max component initial, final = 0.612381 1.28568e-09 Final line search alpha, max atom move = 1 1.28568e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50699 | 0.50699 | 0.50699 | 0.0 | 75.60 Neigh | 0.08308 | 0.08308 | 0.08308 | 0.0 | 12.39 Comm | 0.025201 | 0.025201 | 0.025201 | 0.0 | 3.76 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.06 Other | | 0.05484 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 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 : 79983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79983 -828.74202 -828.74202 229.94836 -164.37412 255.94781 598.27141 -828.74202 0 80000 -828.74234 -828.74234 -23.630577 -18.804045 -19.204301 -32.883386 -828.74234 0 80100 -828.7424 -828.7424 -3.1546506 -7.688138 5.5051463 -7.2809602 -828.7424 0 80200 -828.7424 -828.7424 -0.079062293 -0.07255156 -0.0042232517 -0.16041207 -828.7424 0 80300 -828.7424 -828.7424 -0.034608827 -0.076876274 -0.013298031 -0.013652177 -828.7424 0 80400 -828.7424 -828.7424 0.0014581561 -0.012662556 0.018069875 -0.0010328512 -828.7424 0 80500 -828.7424 -828.7424 2.0837167e-05 -0.00016596446 0.00023726581 -8.7898454e-06 -828.7424 0 80600 -828.7424 -828.7424 -2.1122468e-07 1.2496263e-06 -3.0299578e-06 1.1466575e-06 -828.7424 0 80700 -828.7424 -828.7424 -4.1988079e-08 4.9955165e-08 -1.1894973e-08 -1.6402443e-07 -828.7424 0 80773 -828.7424 -828.7424 -9.1245206e-08 -4.3785331e-08 -1.636117e-07 -6.6338582e-08 -828.7424 0 Loop time of 1.06587 on 1 procs for 790 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 = -828.742018289 -828.742396255 -828.742396255 Force two-norm initial, final = 0.808003 2.22075e-10 Force max component initial, final = 0.701707 1.91904e-10 Final line search alpha, max atom move = 1 1.91904e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88257 | 0.88257 | 0.88257 | 0.0 | 82.80 Neigh | 0.05005 | 0.05005 | 0.05005 | 0.0 | 4.70 Comm | 0.037528 | 0.037528 | 0.037528 | 0.0 | 3.52 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.06 Other | | 0.09491 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 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 : 80773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80773 -828.69771 -828.69771 192.37666 -169.5135 239.53771 507.10575 -828.69771 0 80800 -828.69801 -828.69801 14.109788 18.925592 17.569262 5.8345113 -828.69801 0 80900 -828.69804 -828.69804 -0.82873641 -0.92493239 -1.0511979 -0.5100789 -828.69804 0 81000 -828.69804 -828.69804 -0.012265407 -0.019948996 -0.040761813 0.023914589 -828.69804 0 81100 -828.69804 -828.69804 7.5640221e-05 -0.00022174112 2.9214584e-05 0.0004194472 -828.69804 0 81141 -828.69804 -828.69804 -7.7791788e-07 -6.1461916e-07 -4.0538359e-07 -1.3137509e-06 -828.69804 0 Loop time of 0.537532 on 1 procs for 368 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 = -828.697709271 -828.69804452 -828.69804452 Force two-norm initial, final = 0.709837 3.65542e-09 Force max component initial, final = 0.594804 1.54094e-09 Final line search alpha, max atom move = 1 1.54094e-09 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41171 | 0.41171 | 0.41171 | 0.0 | 76.59 Neigh | 0.06096 | 0.06096 | 0.06096 | 0.0 | 11.34 Comm | 0.020157 | 0.020157 | 0.020157 | 0.0 | 3.75 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.06 Other | | 0.04429 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59522 ave 59522 max 59522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59522 Ave neighs/atom = 513.121 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 : 81141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81141 -828.65425 -828.65425 188.73607 -162.22984 230.86419 497.57384 -828.65425 0 81200 -828.65457 -828.65457 6.9663861 6.3539544 4.1079804 10.437224 -828.65457 0 81300 -828.65458 -828.65458 0.33482728 0.74276761 0.68357614 -0.42186191 -828.65458 0 81400 -828.65458 -828.65458 0.013428072 0.063587733 0.017582204 -0.04088572 -828.65458 0 81500 -828.65458 -828.65458 0.00044762953 0.00054212345 0.00033732227 0.00046344288 -828.65458 0 81534 -828.65458 -828.65458 0.00047885129 0.00043699779 0.00045715015 0.00054240592 -828.65458 0 Loop time of 0.56226 on 1 procs for 393 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 = -828.654254687 -828.654576684 -828.654576684 Force two-norm initial, final = 0.693211 9.78184e-07 Force max component initial, final = 0.583644 6.36227e-07 Final line search alpha, max atom move = 1 6.36227e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43831 | 0.43831 | 0.43831 | 0.0 | 77.95 Neigh | 0.055629 | 0.055629 | 0.055629 | 0.0 | 9.89 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 3.69 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.01 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.06 Other | | 0.04719 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 81534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81534 -828.61182 -828.61182 195.96452 -150.70262 245.014 493.58219 -828.61182 0 81600 -828.61213 -828.61213 5.5035133 2.7033483 -2.899238 16.70643 -828.61213 0 81700 -828.61214 -828.61214 0.33924628 0.85187926 -0.60426191 0.77012151 -828.61214 0 81800 -828.61214 -828.61214 -0.45927501 0.24899968 -0.76298073 -0.86384399 -828.61214 0 81900 -828.61214 -828.61214 0.010935089 -0.0010845826 0.0022155733 0.031674277 -828.61214 0 82000 -828.61214 -828.61214 2.5041128e-07 -1.3591717e-06 2.1256969e-06 -1.5291349e-08 -828.61214 0 82100 -828.61214 -828.61214 -2.7691452e-08 3.4048974e-08 -1.4858605e-07 3.1462722e-08 -828.61214 0 82129 -828.61214 -828.61214 1.3029867e-08 -3.8763327e-08 3.2120322e-08 4.5732606e-08 -828.61214 0 Loop time of 0.80827 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.61182397 -828.612136042 -828.612136042 Force two-norm initial, final = 0.691561 8.55388e-11 Force max component initial, final = 0.578982 5.3645e-11 Final line search alpha, max atom move = 1 5.3645e-11 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66467 | 0.66467 | 0.66467 | 0.0 | 82.23 Neigh | 0.042856 | 0.042856 | 0.042856 | 0.0 | 5.30 Comm | 0.028651 | 0.028651 | 0.028651 | 0.0 | 3.54 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.07 Other | | 0.07145 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 82129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82129 -828.57052 -828.57052 179.84017 -147.87654 213.07297 474.32408 -828.57052 0 82200 -828.5708 -828.5708 11.621768 -40.038852 40.561167 34.342988 -828.5708 0 82300 -828.57081 -828.57081 -0.53778589 -0.41748095 1.1135259 -2.3094027 -828.57081 0 82400 -828.57081 -828.57081 0.22014893 0.81648618 -0.69027613 0.53423674 -828.57081 0 82500 -828.57081 -828.57081 0.088101338 0.11989476 -0.14929485 0.29370411 -828.57081 0 82600 -828.57081 -828.57081 0.00039761644 8.0260203e-05 0.00078626718 0.00032632194 -828.57081 0 82700 -828.57081 -828.57081 1.2837901e-05 1.8825449e-06 3.719777e-05 -5.6661059e-07 -828.57081 0 82800 -828.57081 -828.57081 4.2153328e-07 -9.83782e-08 7.097086e-07 6.5326943e-07 -828.57081 0 82838 -828.57081 -828.57081 -7.9263414e-09 -7.3048527e-09 1.2251693e-09 -1.7699341e-08 -828.57081 0 Loop time of 0.979971 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.570517159 -828.570808571 -828.570808571 Force two-norm initial, final = 0.655461 3.9706e-11 Force max component initial, final = 0.556412 2.07623e-11 Final line search alpha, max atom move = 1 2.07623e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79254 | 0.79254 | 0.79254 | 0.0 | 80.87 Neigh | 0.066246 | 0.066246 | 0.066246 | 0.0 | 6.76 Comm | 0.035134 | 0.035134 | 0.035134 | 0.0 | 3.59 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.06 Other | | 0.08526 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 82838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82838 -828.53042 -828.53042 174.72801 -140.84276 204.11879 460.908 -828.53042 0 82900 -828.53068 -828.53068 -3.0620954 -4.993142 -1.1885225 -3.0046217 -828.53068 0 83000 -828.53069 -828.53069 -1.9749567 -2.3709227 1.2667005 -4.8206478 -828.53069 0 83056 -828.53069 -828.53069 -0.066678417 -0.099362544 -0.049564048 -0.05110866 -828.53069 0 Loop time of 0.34391 on 1 procs for 218 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.530415569 -828.530690207 -828.530690207 Force two-norm initial, final = 0.634717 0.000156838 Force max component initial, final = 0.540692 0.000116568 Final line search alpha, max atom move = 1 0.000116568 Iterations, force evaluations = 218 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24428 | 0.24428 | 0.24428 | 0.0 | 71.03 Neigh | 0.059111 | 0.059111 | 0.059111 | 0.0 | 17.19 Comm | 0.013461 | 0.013461 | 0.013461 | 0.0 | 3.91 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.05 Other | | 0.02684 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 83056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83056 -828.49162 -828.49162 180.56154 -131.27008 211.02001 461.93468 -828.49162 0 83100 -828.49187 -828.49187 -50.920786 -24.923599 -78.169934 -49.668825 -828.49187 0 83200 -828.49188 -828.49188 2.3099976 3.4730708 2.7752287 0.68169333 -828.49188 0 83300 -828.49188 -828.49188 0.16463802 0.20930852 0.21889357 0.065711981 -828.49188 0 83400 -828.49188 -828.49188 0.0015341291 -0.021494999 0.034405633 -0.0083082462 -828.49188 0 83500 -828.49188 -828.49188 1.9272619e-05 0.00011882836 -2.793938e-05 -3.307112e-05 -828.49188 0 83600 -828.49188 -828.49188 -6.2873001e-07 -2.5642996e-06 -1.1932904e-06 1.8714e-06 -828.49188 0 83613 -828.49188 -828.49188 8.9145284e-08 2.7828849e-07 7.1269524e-08 -8.2122159e-08 -828.49188 0 Loop time of 0.753158 on 1 procs for 557 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 = -828.49162054 -828.491883998 -828.491883998 Force two-norm initial, final = 0.634971 3.71099e-10 Force max component initial, final = 0.541914 3.26487e-10 Final line search alpha, max atom move = 1 3.26487e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62323 | 0.62323 | 0.62323 | 0.0 | 82.75 Neigh | 0.035834 | 0.035834 | 0.035834 | 0.0 | 4.76 Comm | 0.026438 | 0.026438 | 0.026438 | 0.0 | 3.51 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.06 Other | | 0.06706 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 83613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83613 -828.45423 -828.45423 163.25483 -126.97923 185.95234 430.79138 -828.45423 0 83700 -828.45446 -828.45446 -1.2199576 -1.9172711 -0.35667653 -1.3859251 -828.45446 0 83800 -828.45447 -828.45447 0.39684076 0.46617727 0.48962797 0.23471704 -828.45447 0 83900 -828.45447 -828.45447 -0.68316926 -0.67161819 -0.83744923 -0.54044036 -828.45447 0 84000 -828.45447 -828.45447 0.033179874 0.051930698 0.019146974 0.02846195 -828.45447 0 84100 -828.45447 -828.45447 0.0020750163 0.0043420773 0.0016554317 0.00022753977 -828.45447 0 84200 -828.45447 -828.45447 4.6084058e-06 2.9971749e-06 9.7594201e-06 1.0686225e-06 -828.45447 0 84231 -828.45447 -828.45447 -2.4014744e-06 -7.9174937e-06 -2.3991027e-06 3.1121733e-06 -828.45447 0 Loop time of 0.845933 on 1 procs for 618 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 = -828.454228433 -828.454467611 -828.454467611 Force two-norm initial, final = 0.589687 1.04719e-08 Force max component initial, final = 0.505396 9.28905e-09 Final line search alpha, max atom move = 1 9.28905e-09 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69076 | 0.69076 | 0.69076 | 0.0 | 81.66 Neigh | 0.050204 | 0.050204 | 0.050204 | 0.0 | 5.93 Comm | 0.030183 | 0.030183 | 0.030183 | 0.0 | 3.57 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.06 Other | | 0.07414 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 84231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84231 -828.41828 -828.41828 157.01974 -120.1887 176.85459 414.39332 -828.41828 0 84300 -828.4185 -828.4185 1.481121 3.3825853 3.2060942 -2.1453166 -828.4185 0 84400 -828.4185 -828.4185 -0.58997693 -0.15457236 -0.37625439 -1.2391041 -828.4185 0 84500 -828.4185 -828.4185 -0.16532915 -0.03217516 -0.21378633 -0.25002597 -828.4185 0 84600 -828.4185 -828.4185 -0.046990833 -0.14309217 -0.021990452 0.024110125 -828.4185 0 84651 -828.4185 -828.4185 7.6314701e-05 -0.0009769808 0.00012826387 0.001077661 -828.4185 0 Loop time of 0.626457 on 1 procs for 420 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 = -828.418282836 -828.41850382 -828.41850382 Force two-norm initial, final = 0.565772 1.7248e-06 Force max component initial, final = 0.486172 1.26432e-06 Final line search alpha, max atom move = 1 1.26432e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4707 | 0.4707 | 0.4707 | 0.0 | 75.14 Neigh | 0.080704 | 0.080704 | 0.080704 | 0.0 | 12.88 Comm | 0.023614 | 0.023614 | 0.023614 | 0.0 | 3.77 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.05 Other | | 0.05102 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59514 ave 59514 max 59514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59514 Ave neighs/atom = 513.052 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 : 84651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84651 -828.38389 -828.38389 138.98192 -132.21173 167.73085 381.42663 -828.38389 0 84700 -828.38408 -828.38408 -2.6845026 -1.3403071 -0.8724321 -5.8407687 -828.38408 0 84800 -828.38409 -828.38409 0.26418194 0.21785694 0.45237542 0.12231345 -828.38409 0 84900 -828.38409 -828.38409 -0.0010073563 0.00064078881 0.005233588 -0.0088964456 -828.38409 0 85000 -828.38409 -828.38409 -0.00012085908 -0.0018688454 0.00010811948 0.0013981486 -828.38409 0 85056 -828.38409 -828.38409 -0.00022424265 -0.00034246653 6.6136551e-05 -0.00039639798 -828.38409 0 Loop time of 0.583657 on 1 procs for 405 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 = -828.383891111 -828.384088566 -828.384088566 Force two-norm initial, final = 0.531033 6.41043e-07 Force max component initial, final = 0.447509 4.65071e-07 Final line search alpha, max atom move = 1 4.65071e-07 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45201 | 0.45201 | 0.45201 | 0.0 | 77.44 Neigh | 0.060877 | 0.060877 | 0.060877 | 0.0 | 10.43 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 3.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.06 Other | | 0.04875 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 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 : 85056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85056 -828.35108 -828.35108 143.59161 -106.94822 158.61733 379.10573 -828.35108 0 85100 -828.35125 -828.35125 2.5513181 11.969582 3.7817438 -8.0973715 -828.35125 0 85200 -828.35126 -828.35126 1.4303806 8.0570888 -1.8113993 -1.9545478 -828.35126 0 85300 -828.35126 -828.35126 0.17222941 0.25768244 0.022983226 0.23602257 -828.35126 0 85400 -828.35126 -828.35126 -0.10113175 -0.17616846 0.074346153 -0.20157294 -828.35126 0 85500 -828.35126 -828.35126 -9.5082446e-05 -0.00011605681 -0.00010222513 -6.6965392e-05 -828.35126 0 85600 -828.35126 -828.35126 -1.0479407e-06 -6.544844e-07 6.4760042e-08 -2.5540977e-06 -828.35126 0 85601 -828.35126 -828.35126 5.3578643e-07 1.7265723e-06 2.3365458e-07 -3.5286758e-07 -828.35126 0 Loop time of 0.756125 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.351079138 -828.351263668 -828.351263668 Force two-norm initial, final = 0.515346 2.26094e-09 Force max component initial, final = 0.444797 2.02583e-09 Final line search alpha, max atom move = 1 2.02583e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60903 | 0.60903 | 0.60903 | 0.0 | 80.55 Neigh | 0.053746 | 0.053746 | 0.053746 | 0.0 | 7.11 Comm | 0.027215 | 0.027215 | 0.027215 | 0.0 | 3.60 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.06 Other | | 0.06554 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59546 ave 59546 max 59546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59546 Ave neighs/atom = 513.328 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 : 85601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85601 -828.31992 -828.31992 130.76654 -114.07903 149.4645 356.91414 -828.31992 0 85700 -828.32009 -828.32009 2.4324638 4.1856142 -3.3532449 6.4650222 -828.32009 0 85800 -828.32009 -828.32009 0.075388257 -0.0048339435 -0.27840653 0.50940525 -828.32009 0 85900 -828.32009 -828.32009 0.003175434 0.0031737529 0.00089638159 0.0054561674 -828.32009 0 86000 -828.32009 -828.32009 -3.3225399e-07 7.8104346e-08 -9.5033643e-07 -1.2452988e-07 -828.32009 0 86088 -828.32009 -828.32009 2.9529093e-09 -5.6080935e-11 -4.8513262e-08 5.7428071e-08 -828.32009 0 Loop time of 0.677282 on 1 procs for 487 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 = -828.319921952 -828.320087064 -828.320087064 Force two-norm initial, final = 0.489516 1.22302e-10 Force max component initial, final = 0.418772 6.73807e-11 Final line search alpha, max atom move = 1 6.73807e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54535 | 0.54535 | 0.54535 | 0.0 | 80.52 Neigh | 0.048496 | 0.048496 | 0.048496 | 0.0 | 7.16 Comm | 0.024324 | 0.024324 | 0.024324 | 0.0 | 3.59 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.07 Other | | 0.05858 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86088 -828.29046 -828.29046 152.01649 -61.83897 145.42858 372.45986 -828.29046 0 86100 -828.29058 -828.29058 22.945654 -3.6890968 50.031949 22.49411 -828.29058 0 86200 -828.29062 -828.29062 -4.4340628 6.382657 -11.545311 -8.139534 -828.29062 0 86300 -828.29062 -828.29062 0.30257178 0.1255033 0.35617798 0.42603405 -828.29062 0 86400 -828.29062 -828.29062 -0.0012986994 -0.0025972832 -0.0019691909 0.00067037594 -828.29062 0 86500 -828.29062 -828.29062 -1.0790688e-06 -1.9549668e-06 -2.0015823e-06 7.1934262e-07 -828.29062 0 86570 -828.29062 -828.29062 7.4885757e-08 1.8486926e-07 6.6321955e-08 -2.6533942e-08 -828.29062 0 Loop time of 0.674901 on 1 procs for 482 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 = -828.29046022 -828.290619063 -828.290619063 Force two-norm initial, final = 0.489498 2.49892e-10 Force max component initial, final = 0.437022 2.16922e-10 Final line search alpha, max atom move = 1 2.16922e-10 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53804 | 0.53804 | 0.53804 | 0.0 | 79.72 Neigh | 0.054089 | 0.054089 | 0.054089 | 0.0 | 8.01 Comm | 0.024294 | 0.024294 | 0.024294 | 0.0 | 3.60 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.06 Other | | 0.05798 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 86570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86570 -828.26282 -828.26282 121.46703 -87.645646 131.07062 320.97611 -828.26282 0 86600 -828.26294 -828.26294 13.319466 3.4227465 54.22059 -17.684938 -828.26294 0 86700 -828.26295 -828.26295 -0.47172431 -0.88093866 -1.1861604 0.65192613 -828.26295 0 86800 -828.26295 -828.26295 0.15815866 -0.054500173 0.13863764 0.39033851 -828.26295 0 86849 -828.26295 -828.26295 -0.017184494 -0.14008576 -0.030132074 0.11866435 -828.26295 0 Loop time of 0.414727 on 1 procs for 279 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 = -828.262820439 -828.262952493 -828.262952493 Force two-norm initial, final = 0.43414 0.000260609 Force max component initial, final = 0.376625 0.000164378 Final line search alpha, max atom move = 1 0.000164378 Iterations, force evaluations = 279 558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31262 | 0.31262 | 0.31262 | 0.0 | 75.38 Neigh | 0.052207 | 0.052207 | 0.052207 | 0.0 | 12.59 Comm | 0.015513 | 0.015513 | 0.015513 | 0.0 | 3.74 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.06 Other | | 0.03406 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 86849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86849 -828.23693 -828.23693 113.75649 -81.410636 121.89515 300.78497 -828.23693 0 86900 -828.23704 -828.23704 4.7679378 8.6105223 -8.2312807 13.924572 -828.23704 0 87000 -828.23705 -828.23705 0.2937885 -0.26310332 0.62507245 0.51939637 -828.23705 0 87100 -828.23705 -828.23705 -0.0058098732 -0.061216525 0.18212533 -0.13833842 -828.23705 0 87200 -828.23705 -828.23705 -0.009824663 -0.0081311135 -0.011637398 -0.0097054774 -828.23705 0 87300 -828.23705 -828.23705 -2.1474872e-06 -2.4283576e-05 7.5150792e-06 1.0326035e-05 -828.23705 0 87400 -828.23705 -828.23705 -5.8403018e-08 3.22244e-07 -1.4683157e-07 -3.5062149e-07 -828.23705 0 87500 -828.23705 -828.23705 -1.900467e-09 -1.7972282e-09 4.8230108e-09 -8.7271835e-09 -828.23705 0 87524 -828.23705 -828.23705 -4.2891758e-09 7.3413959e-10 8.6919835e-10 -1.4470865e-08 -828.23705 0 Loop time of 0.908739 on 1 procs for 675 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 = -828.23693052 -828.237046499 -828.237046499 Force two-norm initial, final = 0.406235 2.22193e-11 Force max component initial, final = 0.352941 1.69801e-11 Final line search alpha, max atom move = 1 1.69801e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75516 | 0.75516 | 0.75516 | 0.0 | 83.10 Neigh | 0.040128 | 0.040128 | 0.040128 | 0.0 | 4.42 Comm | 0.031847 | 0.031847 | 0.031847 | 0.0 | 3.50 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.06 Other | | 0.08089 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 Neighbor list builds = 44 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 : 87524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87524 -828.21285 -828.21285 94.463116 -106.83981 112.14585 278.08331 -828.21285 0 87600 -828.21294 -828.21294 -0.17501362 -11.67124 8.3056288 2.8405708 -828.21294 0 87700 -828.21295 -828.21295 0.048235366 0.10746201 -0.04184536 0.079089454 -828.21295 0 87791 -828.21295 -828.21295 0.0046005889 0.0082839023 0.0052388144 0.00027904995 -828.21295 0 Loop time of 0.376419 on 1 procs for 267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.212845805 -828.212945096 -828.212945096 Force two-norm initial, final = 0.385742 1.20535e-05 Force max component initial, final = 0.32631 9.72082e-06 Final line search alpha, max atom move = 1 9.72082e-06 Iterations, force evaluations = 267 534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29794 | 0.29794 | 0.29794 | 0.0 | 79.15 Neigh | 0.032351 | 0.032351 | 0.032351 | 0.0 | 8.59 Comm | 0.013715 | 0.013715 | 0.013715 | 0.0 | 3.64 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.07 Other | | 0.03209 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 87791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87791 -828.19063 -828.19063 97.81261 -68.966236 103.66428 258.73978 -828.19063 0 87800 -828.19069 -828.19069 -44.907268 89.00496 -79.901342 -143.82542 -828.19069 0 87900 -828.19072 -828.19072 -4.851152 -9.5865834 -1.9899112 -2.9769616 -828.19072 0 87988 -828.19072 -828.19072 0.001326378 0.0055413916 -0.0017492278 0.00018697026 -828.19072 0 Loop time of 0.291278 on 1 procs for 197 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.190633331 -828.190720498 -828.190720498 Force two-norm initial, final = 0.348651 1.48473e-05 Force max component initial, final = 0.303618 6.50269e-06 Final line search alpha, max atom move = 1 6.50269e-06 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2203 | 0.2203 | 0.2203 | 0.0 | 75.63 Neigh | 0.036089 | 0.036089 | 0.036089 | 0.0 | 12.39 Comm | 0.010951 | 0.010951 | 0.010951 | 0.0 | 3.76 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.01 Modify | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.05 Other | | 0.02377 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 87988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87988 -828.17033 -828.17033 89.573599 -62.918036 94.505398 237.13343 -828.17033 0 88000 -828.17039 -828.17039 -22.911254 -38.593007 0.74210511 -30.882859 -828.17039 0 88100 -828.1704 -828.1704 -0.058943796 0.18251206 1.1421134 -1.5014568 -828.1704 0 88200 -828.1704 -828.1704 -0.42178962 -0.16965118 -0.60119471 -0.49452296 -828.1704 0 88300 -828.1704 -828.1704 -0.48270778 -0.41728787 -0.73364459 -0.29719088 -828.1704 0 88400 -828.1704 -828.1704 0.0060574659 0.0065448736 0.0071149322 0.0045125921 -828.1704 0 88500 -828.1704 -828.1704 3.4431792e-06 1.7612171e-06 2.2552304e-06 6.3130902e-06 -828.1704 0 88600 -828.1704 -828.1704 -4.2701536e-08 -1.4532361e-09 -7.6569234e-08 -5.0082137e-08 -828.1704 0 88678 -828.1704 -828.1704 2.0235776e-09 -1.1776204e-08 4.1372093e-08 -2.3525156e-08 -828.1704 0 Loop time of 0.928336 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.170330176 -828.170402089 -828.170402089 Force two-norm initial, final = 0.319253 6.18721e-11 Force max component initial, final = 0.278269 4.85497e-11 Final line search alpha, max atom move = 1 4.85497e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77831 | 0.77831 | 0.77831 | 0.0 | 83.84 Neigh | 0.034311 | 0.034311 | 0.034311 | 0.0 | 3.70 Comm | 0.032236 | 0.032236 | 0.032236 | 0.0 | 3.47 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.07 Other | | 0.08273 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 88678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88678 -828.1519 -828.1519 81.323871 -56.754189 85.409657 215.31614 -828.1519 0 88700 -828.15195 -828.15195 -6.7545637 -11.653657 -1.8138807 -6.7961533 -828.15195 0 88800 -828.15196 -828.15196 -0.41820716 -0.18776563 -1.1874266 0.12057078 -828.15196 0 88853 -828.15196 -828.15196 -0.0067295564 -0.013596524 0.013538857 -0.020131002 -828.15196 0 Loop time of 0.261444 on 1 procs for 175 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 = -828.151899159 -828.151958425 -828.151958425 Force two-norm initial, final = 0.28961 9.36681e-05 Force max component initial, final = 0.252672 2.36235e-05 Final line search alpha, max atom move = 1 2.36235e-05 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19552 | 0.19552 | 0.19552 | 0.0 | 74.78 Neigh | 0.034398 | 0.034398 | 0.034398 | 0.0 | 13.16 Comm | 0.010031 | 0.010031 | 0.010031 | 0.0 | 3.84 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.05 Other | | 0.02131 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 88853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88853 -828.13536 -828.13536 72.969448 -50.639959 76.341043 193.20726 -828.13536 0 88900 -828.13541 -828.13541 2.5615802 5.3554669 0.071870793 2.257403 -828.13541 0 89000 -828.13541 -828.13541 -0.043410099 -0.18001753 0.076864726 -0.027077497 -828.13541 0 89100 -828.13541 -828.13541 -0.023150991 0.03987854 -0.044695406 -0.064636106 -828.13541 0 89200 -828.13541 -828.13541 -9.9613342e-05 -0.00040714292 0.00023521704 -0.00012691415 -828.13541 0 89300 -828.13541 -828.13541 4.7452046e-07 9.2916189e-07 4.0408322e-06 -3.5464328e-06 -828.13541 0 89400 -828.13541 -828.13541 2.6830691e-08 7.7700833e-08 5.613803e-08 -5.3346789e-08 -828.13541 0 89402 -828.13541 -828.13541 2.3087179e-08 -7.8688695e-09 1.701116e-08 6.0119246e-08 -828.13541 0 Loop time of 0.742958 on 1 procs for 549 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 = -828.135362133 -828.135409871 -828.135409871 Force two-norm initial, final = 0.259669 9.22461e-11 Force max component initial, final = 0.226731 7.05504e-11 Final line search alpha, max atom move = 1 7.05504e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61413 | 0.61413 | 0.61413 | 0.0 | 82.66 Neigh | 0.034718 | 0.034718 | 0.034718 | 0.0 | 4.67 Comm | 0.026674 | 0.026674 | 0.026674 | 0.0 | 3.59 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.07 Other | | 0.0668 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 89402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89402 -828.12074 -828.12074 64.542541 -44.535977 67.260643 170.90296 -828.12074 0 89500 -828.12077 -828.12077 0.64719999 1.35486 0.55424269 0.032497325 -828.12077 0 89600 -828.12077 -828.12077 -0.079993267 -0.047382549 -0.19246963 -0.00012762222 -828.12077 0 89700 -828.12077 -828.12077 -0.03719096 -0.025536246 -0.052544849 -0.033491785 -828.12077 0 89800 -828.12077 -828.12077 0.00010824085 -0.00018433277 0.000561447 -5.2391699e-05 -828.12077 0 89900 -828.12077 -828.12077 -1.9527115e-06 -9.3489111e-06 7.652742e-06 -4.1619653e-06 -828.12077 0 89991 -828.12077 -828.12077 -1.3903517e-08 1.3487899e-09 -7.0595318e-08 2.7535978e-08 -828.12077 0 Loop time of 0.796558 on 1 procs for 589 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 = -828.120736712 -828.12077403 -828.12077403 Force two-norm initial, final = 0.229512 9.54376e-11 Force max component initial, final = 0.200559 8.28463e-11 Final line search alpha, max atom move = 1 8.28463e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65788 | 0.65788 | 0.65788 | 0.0 | 82.59 Neigh | 0.038043 | 0.038043 | 0.038043 | 0.0 | 4.78 Comm | 0.028532 | 0.028532 | 0.028532 | 0.0 | 3.58 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.06 Other | | 0.0715 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59562 ave 59562 max 59562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59562 Ave neighs/atom = 513.466 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 : 89991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89991 -828.10804 -828.10804 56.035993 -38.479326 58.209266 148.37804 -828.10804 0 90000 -828.10806 -828.10806 -7.9556715 71.141558 -49.939215 -45.069357 -828.10806 0 90100 -828.10807 -828.10807 -2.0236925 -3.1678035 -0.67788528 -2.2253886 -828.10807 0 90200 -828.10807 -828.10807 0.079544213 0.098654898 0.082573678 0.057404064 -828.10807 0 90300 -828.10807 -828.10807 9.5169815e-07 -4.2130578e-06 2.0032469e-06 5.0649053e-06 -828.10807 0 90393 -828.10807 -828.10807 3.3691331e-08 3.6912619e-08 2.2278702e-08 4.1882674e-08 -828.10807 0 Loop time of 0.553562 on 1 procs for 402 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 = -828.108037829 -828.108065953 -828.108065953 Force two-norm initial, final = 0.199135 9.06415e-11 Force max component initial, final = 0.174128 4.91509e-11 Final line search alpha, max atom move = 1 4.91509e-11 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45149 | 0.45149 | 0.45149 | 0.0 | 81.56 Neigh | 0.032621 | 0.032621 | 0.032621 | 0.0 | 5.89 Comm | 0.019881 | 0.019881 | 0.019881 | 0.0 | 3.59 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.07 Other | | 0.04913 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59538 ave 59538 max 59538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59538 Ave neighs/atom = 513.259 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 : 90393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90393 -828.09729 -828.09729 70.318072 -30.916831 60.674574 181.19647 -828.09729 0 90400 -828.0973 -828.0973 12.326977 -0.083424625 17.439915 19.624441 -828.0973 0 90500 -828.09731 -828.09731 -0.97083312 -1.6055814 -1.4971992 0.19028121 -828.09731 0 90600 -828.09731 -828.09731 -0.036221382 -0.098533709 -0.033011639 0.022881201 -828.09731 0 90618 -828.09731 -828.09731 0.0014804876 -0.002838962 0.0094124638 -0.0021320389 -828.09731 0 Loop time of 0.32852 on 1 procs for 225 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 = -828.097285504 -828.09731141 -828.09731141 Force two-norm initial, final = 0.231302 1.24999e-05 Force max component initial, final = 0.212644 1.10462e-05 Final line search alpha, max atom move = 1 1.10462e-05 Iterations, force evaluations = 225 450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2517 | 0.2517 | 0.2517 | 0.0 | 76.62 Neigh | 0.036579 | 0.036579 | 0.036579 | 0.0 | 11.13 Comm | 0.012403 | 0.012403 | 0.012403 | 0.0 | 3.78 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.06 Other | | 0.02758 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59578 ave 59578 max 59578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59578 Ave neighs/atom = 513.603 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 : 90618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90618 -828.08851 -828.08851 50.220056 -25.629093 45.863865 130.4254 -828.08851 0 90700 -828.08853 -828.08853 2.0531395 -1.547773 1.9872393 5.7199521 -828.08853 0 90800 -828.08853 -828.08853 0.006257929 -0.020482384 0.11140729 -0.072151122 -828.08853 0 90900 -828.08853 -828.08853 -0.067436461 -0.012861665 -0.063663471 -0.12578425 -828.08853 0 90953 -828.08853 -828.08853 0.023178849 -0.08270145 0.017149065 0.13508893 -828.08853 0 Loop time of 0.447336 on 1 procs for 335 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 = -828.088513129 -828.088528817 -828.088528817 Force two-norm initial, final = 0.169068 0.000257619 Force max component initial, final = 0.153063 0.000158536 Final line search alpha, max atom move = 1 0.000158536 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37415 | 0.37415 | 0.37415 | 0.0 | 83.64 Neigh | 0.016442 | 0.016442 | 0.016442 | 0.0 | 3.68 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 3.53 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.07 Other | | 0.04059 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 90953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90953 -828.0817 -828.0817 30.151026 -20.495868 31.103354 79.845593 -828.0817 0 91000 -828.0817 -828.0817 0.063530104 -0.17916276 0.24430782 0.12544525 -828.0817 0 91100 -828.0817 -828.0817 0.00048249462 -0.0042682363 -0.0013642238 0.007079944 -828.0817 0 91200 -828.0817 -828.0817 -0.00026856634 -0.00012569267 -0.00017347617 -0.00050653018 -828.0817 0 91300 -828.0817 -828.0817 4.1054153e-06 4.7493213e-06 6.1322968e-06 1.4346278e-06 -828.0817 0 91312 -828.0817 -828.0817 -5.7935621e-06 -4.1306393e-06 -8.6644132e-06 -4.5856339e-06 -828.0817 0 Loop time of 0.482434 on 1 procs for 359 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 = -828.081696564 -828.081704693 -828.081704693 Force two-norm initial, final = 0.107004 1.27638e-08 Force max component initial, final = 0.0937052 1.01684e-08 Final line search alpha, max atom move = 1 1.01684e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40147 | 0.40147 | 0.40147 | 0.0 | 83.22 Neigh | 0.019981 | 0.019981 | 0.019981 | 0.0 | 4.14 Comm | 0.01709 | 0.01709 | 0.01709 | 0.0 | 3.54 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.06 Other | | 0.04351 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 91312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91312 -828.07687 -828.07687 9.9599679 -36.003131 16.301024 49.58201 -828.07687 0 91400 -828.07688 -828.07688 -0.19509776 -0.59896967 -0.51603882 0.52971521 -828.07688 0 91500 -828.07688 -828.07688 -0.0013116782 1.7426765e-05 -0.0032225159 -0.00072994537 -828.07688 0 91578 -828.07688 -828.07688 8.2994852e-05 0.00024881499 -1.0716027e-05 1.0885595e-05 -828.07688 0 Loop time of 0.347727 on 1 procs for 266 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 = -828.07687494 -828.076878619 -828.076878619 Force two-norm initial, final = 0.0768083 2.93991e-07 Force max component initial, final = 0.0581888 2.92008e-07 Final line search alpha, max atom move = 1 2.92008e-07 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29785 | 0.29785 | 0.29785 | 0.0 | 85.66 Neigh | 0.0054533 | 0.0054533 | 0.0054533 | 0.0 | 1.57 Comm | 0.011972 | 0.011972 | 0.011972 | 0.0 | 3.44 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.06 Other | | 0.0322 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 91578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91578 -828.07404 -828.07404 12.665696 -8.6422805 13.057177 33.58219 -828.07404 0 91600 -828.07404 -828.07404 -5.0443301 -5.2401839 -1.5625382 -8.3302682 -828.07404 0 91700 -828.07404 -828.07404 0.013342362 -0.014030815 0.019680724 0.034377176 -828.07404 0 91800 -828.07404 -828.07404 -0.00028523209 -0.00095353282 0.00062051663 -0.00052268009 -828.07404 0 91900 -828.07404 -828.07404 5.2355337e-06 6.4534759e-06 8.6777843e-06 5.7534103e-07 -828.07404 0 92000 -828.07404 -828.07404 2.7011182e-08 2.6652681e-08 3.7737702e-08 1.6643162e-08 -828.07404 0 92031 -828.07404 -828.07404 5.8347002e-10 1.5318676e-08 4.0285471e-09 -1.7596813e-08 -828.07404 0 Loop time of 0.586652 on 1 procs for 453 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 = -828.074037062 -828.074038516 -828.074038516 Force two-norm initial, final = 0.0450207 4.2332e-11 Force max component initial, final = 0.0394117 2.06514e-11 Final line search alpha, max atom move = 1 2.06514e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5037 | 0.5037 | 0.5037 | 0.0 | 85.86 Neigh | 0.007251 | 0.007251 | 0.007251 | 0.0 | 1.24 Comm | 0.020266 | 0.020266 | 0.020266 | 0.0 | 3.45 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.07 Other | | 0.05495 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 92031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92031 -828.07317 -828.07317 3.9576529 -2.7089473 4.0832373 10.498669 -828.07317 0 92100 -828.07317 -828.07317 0.0008230112 0.0022277319 -0.022248887 0.022490189 -828.07317 0 92200 -828.07317 -828.07317 -4.6642489e-06 -3.1024896e-05 0.00019376979 -0.00017673765 -828.07317 0 92227 -828.07317 -828.07317 5.031992e-07 8.221226e-06 1.4999333e-07 -6.8616217e-06 -828.07317 0 Loop time of 0.255084 on 1 procs for 196 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 = -828.07317063 -828.073170775 -828.073170775 Force two-norm initial, final = 0.0140891 1.72809e-08 Force max component initial, final = 0.0123212 9.64838e-09 Final line search alpha, max atom move = 1 9.64838e-09 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21864 | 0.21864 | 0.21864 | 0.0 | 85.71 Neigh | 0.0036402 | 0.0036402 | 0.0036402 | 0.0 | 1.43 Comm | 0.008848 | 0.008848 | 0.008848 | 0.0 | 3.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.08 Other | | 0.02372 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 92227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92227 -828.07428 -828.07428 -4.7492961 3.2185762 -4.8834878 -12.582977 -828.07428 0 92300 -828.07428 -828.07428 0.72220196 1.1309608 0.12013697 0.91550815 -828.07428 0 92400 -828.07428 -828.07428 0.27921885 0.19274069 0.46233308 0.18258278 -828.07428 0 92433 -828.07428 -828.07428 -0.075930888 0.055292103 -0.18502242 -0.098062343 -828.07428 0 Loop time of 0.265433 on 1 procs for 206 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 = -828.074276044 -828.074276242 -828.074276242 Force two-norm initial, final = 0.0168377 0.000271763 Force max component initial, final = 0.0147673 0.000217141 Final line search alpha, max atom move = 1 0.000217141 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22939 | 0.22939 | 0.22939 | 0.0 | 86.42 Neigh | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.69 Comm | 0.0091217 | 0.0091217 | 0.0091217 | 0.0 | 3.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.07 Other | | 0.02489 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 92433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92433 -828.07735 -828.07735 -13.521587 9.1992492 -14.029616 -35.734394 -828.07735 0 92500 -828.07735 -828.07735 -1.9583687 -1.7193455 -5.0532586 0.89749794 -828.07735 0 92600 -828.07735 -828.07735 -0.0004139092 -0.00022486997 -0.00077703953 -0.00023981812 -828.07735 0 92700 -828.07735 -828.07735 -5.194104e-05 1.1837683e-06 -6.3347719e-05 -9.365917e-05 -828.07735 0 92799 -828.07735 -828.07735 4.4361365e-08 7.1968632e-08 3.9676712e-07 -3.3565166e-07 -828.07735 0 Loop time of 0.481065 on 1 procs for 366 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 = -828.077352345 -828.077353962 -828.077353962 Force two-norm initial, final = 0.0479258 6.2824e-10 Force max component initial, final = 0.0419376 4.65642e-10 Final line search alpha, max atom move = 1 4.65642e-10 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40859 | 0.40859 | 0.40859 | 0.0 | 84.93 Neigh | 0.010891 | 0.010891 | 0.010891 | 0.0 | 2.26 Comm | 0.016756 | 0.016756 | 0.016756 | 0.0 | 3.48 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.07 Other | | 0.04445 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 92799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92799 -828.08242 -828.08242 -10.732132 36.469465 -17.074266 -51.591596 -828.08242 0 92800 -828.08242 -828.08242 9.5681422 13.831078 4.0886663 10.784683 -828.08242 0 92900 -828.08242 -828.08242 -0.0098086491 -0.036117967 -0.044971086 0.051663106 -828.08242 0 93000 -828.08242 -828.08242 0.00078689458 -0.00091684928 0.010951797 -0.0076742638 -828.08242 0 93100 -828.08242 -828.08242 5.8975559e-05 4.2172308e-05 6.9022246e-05 6.5732125e-05 -828.08242 0 93200 -828.08242 -828.08242 3.0184787e-07 1.5525935e-07 4.4118124e-07 3.0910302e-07 -828.08242 0 93300 -828.08242 -828.08242 -6.0352712e-08 -6.4921385e-08 -5.6264505e-09 -1.105103e-07 -828.08242 0 93307 -828.08242 -828.08242 1.3099728e-08 9.9081634e-09 1.73826e-08 1.2008421e-08 -828.08242 0 Loop time of 0.659923 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.08242084 -828.082424764 -828.082424764 Force two-norm initial, final = 0.0792668 3.03216e-11 Force max component initial, final = 0.0605473 2.04e-11 Final line search alpha, max atom move = 1 2.04e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56594 | 0.56594 | 0.56594 | 0.0 | 85.76 Neigh | 0.0090849 | 0.0090849 | 0.0090849 | 0.0 | 1.38 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 3.47 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.07 Other | | 0.06143 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93307 -828.08948 -828.08948 -30.850082 20.873896 -31.809519 -81.614621 -828.08948 0 93400 -828.08949 -828.08949 0.14045095 0.16257428 0.1816706 0.07710796 -828.08949 0 93500 -828.08949 -828.08949 0.00025555726 0.00027451005 4.7679943e-05 0.00044448179 -828.08949 0 93600 -828.08949 -828.08949 6.4781897e-06 3.13391e-05 1.4231922e-05 -2.6136453e-05 -828.08949 0 93619 -828.08949 -828.08949 -1.6669521e-07 -3.3691195e-07 -6.9930753e-08 -9.3242912e-08 -828.08949 0 Loop time of 0.420671 on 1 procs for 312 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 = -828.089477379 -828.089485879 -828.089485879 Force two-norm initial, final = 0.109348 1.39844e-09 Force max component initial, final = 0.0957818 3.95392e-10 Final line search alpha, max atom move = 1 3.95392e-10 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34751 | 0.34751 | 0.34751 | 0.0 | 82.61 Neigh | 0.019862 | 0.019862 | 0.019862 | 0.0 | 4.72 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 3.58 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.07 Other | | 0.03789 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59602 ave 59602 max 59602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59602 Ave neighs/atom = 513.81 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 : 93619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93619 -828.09849 -828.09849 -39.455192 26.816709 -40.761707 -104.42058 -828.09849 0 93700 -828.0985 -828.0985 3.9753662 5.4448617 1.6459874 4.8352494 -828.0985 0 93800 -828.0985 -828.0985 0.12782538 0.29689557 -0.091214686 0.17779524 -828.0985 0 93900 -828.0985 -828.0985 -0.018679713 -0.0051158212 -0.038807841 -0.012115478 -828.0985 0 94000 -828.0985 -828.0985 0.00012111773 0.00013150891 0.00034190717 -0.00011006289 -828.0985 0 94100 -828.0985 -828.0985 -8.3637354e-07 -6.7058023e-06 -1.3027363e-05 1.7224045e-05 -828.0985 0 94153 -828.0985 -828.0985 8.1662459e-08 8.2737305e-08 6.9845913e-08 9.2404157e-08 -828.0985 0 Loop time of 0.717763 on 1 procs for 534 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 = -828.098490813 -828.098504751 -828.098504751 Force two-norm initial, final = 0.139965 2.14885e-10 Force max component initial, final = 0.122546 1.08444e-10 Final line search alpha, max atom move = 1 1.08444e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5951 | 0.5951 | 0.5951 | 0.0 | 82.91 Neigh | 0.030684 | 0.030684 | 0.030684 | 0.0 | 4.27 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 3.55 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.07 Other | | 0.06591 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59611 ave 59611 max 59611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59611 Ave neighs/atom = 513.888 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94153 -828.10945 -828.10945 -48.01034 32.77333 -49.714341 -127.09001 -828.10945 0 94200 -828.10947 -828.10947 -0.8751133 -0.63465054 -0.16411122 -1.8265782 -828.10947 0 94300 -828.10947 -828.10947 -0.070339919 -0.11258104 0.064259861 -0.16269858 -828.10947 0 94400 -828.10947 -828.10947 -0.0012523397 -0.003124395 -0.0013946364 0.00076201228 -828.10947 0 94500 -828.10947 -828.10947 -0.00024035027 0.00015788208 -0.00070800191 -0.00017093099 -828.10947 0 94595 -828.10947 -828.10947 1.7924627e-07 -2.6848486e-08 5.1500463e-07 4.9582667e-08 -828.10947 0 Loop time of 0.596666 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.109452203 -828.109472878 -828.109472878 Force two-norm initial, final = 0.170435 6.74572e-10 Force max component initial, final = 0.149149 6.04389e-10 Final line search alpha, max atom move = 1 6.04389e-10 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49141 | 0.49141 | 0.49141 | 0.0 | 82.36 Neigh | 0.030619 | 0.030619 | 0.030619 | 0.0 | 5.13 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 3.55 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.07 Other | | 0.053 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59611 ave 59611 max 59611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59611 Ave neighs/atom = 513.888 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 : 94595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94595 -828.12235 -828.12235 -56.504916 38.747773 -58.6686 -149.59392 -828.12235 0 94600 -828.12237 -828.12237 35.069727 120.91295 27.594244 -43.298016 -828.12237 0 94700 -828.12238 -828.12238 -0.75189676 2.2347489 -1.7815619 -2.7088773 -828.12238 0 94800 -828.12238 -828.12238 0.17581711 2.2807272 -0.19431769 -1.5589582 -828.12238 0 94900 -828.12238 -828.12238 0.16871932 0.020074228 0.22237703 0.2637067 -828.12238 0 95000 -828.12238 -828.12238 0.00040744985 0.0029747797 0.0054875187 -0.0072399489 -828.12238 0 95100 -828.12238 -828.12238 7.8176129e-06 1.5962279e-05 -1.2354268e-06 8.7259864e-06 -828.12238 0 95164 -828.12238 -828.12238 -4.5875999e-08 -5.7679772e-08 -1.4790096e-08 -6.5158129e-08 -828.12238 0 Loop time of 0.774306 on 1 procs for 569 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 = -828.122350981 -828.122379663 -828.122379663 Force two-norm initial, final = 0.200725 1.19768e-10 Force max component initial, final = 0.175557 7.64671e-11 Final line search alpha, max atom move = 1 7.64671e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63288 | 0.63288 | 0.63288 | 0.0 | 81.73 Neigh | 0.044944 | 0.044944 | 0.044944 | 0.0 | 5.80 Comm | 0.027589 | 0.027589 | 0.027589 | 0.0 | 3.56 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.06 Other | | 0.06832 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95164 -828.13717 -828.13717 -64.927819 44.744069 -67.625444 -171.90208 -828.13717 0 95200 -828.13721 -828.13721 0.66840936 -4.5233126 9.0483515 -2.5198108 -828.13721 0 95300 -828.13721 -828.13721 0.0024562636 -0.010743926 -0.008429398 0.026542114 -828.13721 0 95327 -828.13721 -828.13721 -0.056896948 -0.04732957 -0.043278608 -0.080082667 -828.13721 0 Loop time of 0.260968 on 1 procs for 163 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 = -828.137174361 -828.137212282 -828.137212282 Force two-norm initial, final = 0.230806 0.000126687 Force max component initial, final = 0.201735 9.39809e-05 Final line search alpha, max atom move = 1 9.39809e-05 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18199 | 0.18199 | 0.18199 | 0.0 | 69.74 Neigh | 0.04868 | 0.04868 | 0.04868 | 0.0 | 18.65 Comm | 0.010302 | 0.010302 | 0.010302 | 0.0 | 3.95 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.06 Other | | 0.01981 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 54 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 : 95327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95327 -828.15391 -828.15391 -73.324356 50.71902 -76.628974 -194.06311 -828.15391 0 95400 -828.15395 -828.15395 0.80404059 -4.3211578 -0.78613737 7.519417 -828.15395 0 95500 -828.15396 -828.15396 -1.1029513 -1.6241931 -0.40674344 -1.2779173 -828.15396 0 95600 -828.15396 -828.15396 0.036336642 0.020849233 0.036072429 0.052088264 -828.15396 0 95632 -828.15396 -828.15396 0.00070308477 0.0089565779 -0.01485698 0.0080096566 -828.15396 0 Loop time of 0.452403 on 1 procs for 305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.153907207 -828.153955529 -828.153955529 Force two-norm initial, final = 0.260733 2.33793e-05 Force max component initial, final = 0.227739 1.74349e-05 Final line search alpha, max atom move = 1 1.74349e-05 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34193 | 0.34193 | 0.34193 | 0.0 | 75.58 Neigh | 0.055787 | 0.055787 | 0.055787 | 0.0 | 12.33 Comm | 0.017124 | 0.017124 | 0.017124 | 0.0 | 3.79 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.06 Other | | 0.03723 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 62 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 : 95632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95632 -828.17253 -828.17253 -81.510413 56.827365 -85.564186 -215.79442 -828.17253 0 95700 -828.17259 -828.17259 -5.2162693 3.0105493 -9.054575 -9.6047821 -828.17259 0 95800 -828.17259 -828.17259 -0.39080524 -0.30263319 -1.3266549 0.45687235 -828.17259 0 95900 -828.17259 -828.17259 -0.00049698008 0.00044458081 -0.00093694306 -0.00099857799 -828.17259 0 96000 -828.17259 -828.17259 -7.5625215e-08 1.5842351e-07 4.1672473e-07 -8.0202389e-07 -828.17259 0 96012 -828.17259 -828.17259 -4.9756105e-08 -2.1401719e-07 -1.0171741e-07 1.6646628e-07 -828.17259 0 Loop time of 0.557502 on 1 procs for 380 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 = -828.172531716 -828.172591635 -828.172591635 Force two-norm initial, final = 0.290201 1.95879e-09 Force max component initial, final = 0.253238 5.82085e-10 Final line search alpha, max atom move = 1 5.82085e-10 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42216 | 0.42216 | 0.42216 | 0.0 | 75.72 Neigh | 0.063076 | 0.063076 | 0.063076 | 0.0 | 11.31 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 4.67 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.06 Other | | 0.04579 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 70 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 : 96012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96012 -828.19303 -828.19303 -101.08453 38.215078 -97.076797 -244.39187 -828.19303 0 96100 -828.19311 -828.19311 -4.767683 -14.766177 4.7757988 -4.3126709 -828.19311 0 96200 -828.19311 -828.19311 0.21121471 0.75716101 -0.096479989 -0.027036894 -828.19311 0 96300 -828.19311 -828.19311 0.0021744539 0.0032901319 0.0040494574 -0.0008162276 -828.19311 0 96400 -828.19311 -828.19311 4.0991208e-07 4.6729004e-06 5.5598043e-06 -9.0029685e-06 -828.19311 0 96500 -828.19311 -828.19311 3.1173777e-08 2.7837207e-07 -7.5366726e-08 -1.0948402e-07 -828.19311 0 96516 -828.19311 -828.19311 -2.5074819e-08 3.9116258e-08 -4.1198525e-08 -7.314219e-08 -828.19311 0 Loop time of 0.715718 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 = -828.193031556 -828.193106255 -828.193106255 Force two-norm initial, final = 0.322601 1.14793e-10 Force max component initial, final = 0.286793 8.58322e-11 Final line search alpha, max atom move = 1 8.58322e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56165 | 0.56165 | 0.56165 | 0.0 | 78.47 Neigh | 0.06649 | 0.06649 | 0.06649 | 0.0 | 9.29 Comm | 0.026293 | 0.026293 | 0.026293 | 0.0 | 3.67 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.06 Other | | 0.06075 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 96516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96516 -828.21547 -828.21547 -109.25116 55.988602 -109.32321 -274.41887 -828.21547 0 96600 -828.21556 -828.21556 -3.9825031 -3.1854808 -3.7834684 -4.97856 -828.21556 0 96700 -828.21556 -828.21556 -0.42809775 0.45129987 0.39689328 -2.1324864 -828.21556 0 96800 -828.21556 -828.21556 -0.0019951037 -0.0019941857 -0.0014777117 -0.0025134138 -828.21556 0 96819 -828.21556 -828.21556 0.023596807 0.009782273 0.039469658 0.021538491 -828.21556 0 Loop time of 0.450856 on 1 procs for 303 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 = -828.215468987 -828.21555894 -828.21555894 Force two-norm initial, final = 0.364198 5.42918e-05 Force max component initial, final = 0.322024 4.63158e-05 Final line search alpha, max atom move = 1 4.63158e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33766 | 0.33766 | 0.33766 | 0.0 | 74.89 Neigh | 0.059271 | 0.059271 | 0.059271 | 0.0 | 13.15 Comm | 0.017082 | 0.017082 | 0.017082 | 0.0 | 3.79 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.06 Other | | 0.03653 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 96819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96819 -828.23979 -828.23979 -94.355011 106.60178 -111.89454 -277.77227 -828.23979 0 96900 -828.23989 -828.23989 -1.4075448 -2.0607719 -2.2885711 0.12670865 -828.23989 0 97000 -828.23989 -828.23989 0.43219305 1.0120824 0.45745729 -0.17296054 -828.23989 0 97100 -828.23989 -828.23989 -0.0099658531 0.093274057 -0.17445054 0.051278921 -828.23989 0 97200 -828.23989 -828.23989 -0.0013651529 0.065055777 -0.046402589 -0.022748647 -828.23989 0 97300 -828.23989 -828.23989 -2.2308514e-07 -1.7340915e-05 1.5016465e-05 1.6551944e-06 -828.23989 0 97400 -828.23989 -828.23989 -1.5437108e-07 -2.4111982e-07 -1.2734712e-07 -9.4646294e-08 -828.23989 0 97439 -828.23989 -828.23989 -7.0275436e-09 1.4748284e-09 -1.7237855e-08 -5.319604e-09 -828.23989 0 Loop time of 0.852246 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.239792523 -828.239892429 -828.239892429 Force two-norm initial, final = 0.385182 2.56196e-11 Force max component initial, final = 0.325952 2.02275e-11 Final line search alpha, max atom move = 1 2.02275e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6911 | 0.6911 | 0.6911 | 0.0 | 81.09 Neigh | 0.05565 | 0.05565 | 0.05565 | 0.0 | 6.53 Comm | 0.030542 | 0.030542 | 0.030542 | 0.0 | 3.58 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.06 Other | | 0.0743 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 97439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97439 -828.26591 -828.26591 -113.5376 80.940625 -121.54463 -300.00881 -828.26591 0 97500 -828.26602 -828.26602 -3.1180243 -4.3477175 -4.7127563 -0.29359899 -828.26602 0 97600 -828.26602 -828.26602 -1.9338933 -2.9560839 -0.47798124 -2.3676146 -828.26602 0 97700 -828.26602 -828.26602 0.017464226 0.03096764 0.018078154 0.0033468849 -828.26602 0 97800 -828.26602 -828.26602 7.5480126e-06 1.5346903e-05 1.3081174e-06 5.9890173e-06 -828.26602 0 97900 -828.26602 -828.26602 8.7383765e-08 -8.0492792e-08 2.2733303e-08 3.1991078e-07 -828.26602 0 97949 -828.26602 -828.26602 4.4796877e-08 6.2898123e-08 2.9260107e-08 4.2232402e-08 -828.26602 0 Loop time of 0.702634 on 1 procs for 510 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 = -828.265907218 -828.266023535 -828.266023535 Force two-norm initial, final = 0.405063 1.79276e-10 Force max component initial, final = 0.352039 7.38043e-11 Final line search alpha, max atom move = 1 7.38043e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56884 | 0.56884 | 0.56884 | 0.0 | 80.96 Neigh | 0.046781 | 0.046781 | 0.046781 | 0.0 | 6.66 Comm | 0.025207 | 0.025207 | 0.025207 | 0.0 | 3.59 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.07 Other | | 0.06124 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 52 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 : 97949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97949 -828.29378 -828.29378 -121.08723 87.206811 -130.52077 -319.94774 -828.29378 0 98000 -828.29391 -828.29391 19.28396 45.961673 4.9278702 6.9623364 -828.29391 0 98100 -828.29391 -828.29391 3.1588091 4.5246429 3.4017922 1.5499922 -828.29391 0 98200 -828.29391 -828.29391 0.35366442 -0.044747234 0.71007129 0.39566919 -828.29391 0 98300 -828.29391 -828.29391 -0.0038625324 0.0015231645 -0.035855481 0.022744719 -828.29391 0 98400 -828.29391 -828.29391 -0.00016205286 -0.0011049648 -0.001048755 0.0016675613 -828.29391 0 98500 -828.29391 -828.29391 -5.9269176e-06 -7.2531165e-06 -8.8690386e-06 -1.6585976e-06 -828.29391 0 98600 -828.29391 -828.29391 4.0666756e-08 7.7645224e-08 2.6667379e-08 1.7687664e-08 -828.29391 0 98606 -828.29391 -828.29391 1.5385992e-07 1.3450044e-07 3.9178811e-07 -6.4708784e-08 -828.29391 0 Loop time of 0.905485 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 = -828.29377993 -828.293914959 -828.293914959 Force two-norm initial, final = 0.432613 4.96595e-10 Force max component initial, final = 0.375428 4.59716e-10 Final line search alpha, max atom move = 1 4.59716e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73183 | 0.73183 | 0.73183 | 0.0 | 80.82 Neigh | 0.061342 | 0.061342 | 0.061342 | 0.0 | 6.77 Comm | 0.032621 | 0.032621 | 0.032621 | 0.0 | 3.60 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.06 Other | | 0.079 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98606 -828.32346 -828.32346 -140.04346 77.350517 -142.11902 -355.36189 -828.32346 0 98700 -828.32362 -828.32362 6.6676585 8.0476426 5.5144095 6.4409233 -828.32362 0 98800 -828.32362 -828.32362 -0.099719812 0.56831617 0.69551945 -1.562995 -828.32362 0 98900 -828.32362 -828.32362 -0.00031266774 -0.00057863367 -0.00021684891 -0.00014252064 -828.32362 0 99000 -828.32362 -828.32362 3.8467481e-06 -3.3445485e-05 -1.9086477e-05 6.4072206e-05 -828.32362 0 99027 -828.32362 -828.32362 -1.5705557e-07 -1.0381578e-07 -2.3584632e-07 -1.315046e-07 -828.32362 0 Loop time of 0.618267 on 1 procs for 421 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 = -828.323464043 -828.323618318 -828.323618318 Force two-norm initial, final = 0.473033 4.77412e-10 Force max component initial, final = 0.416972 2.7673e-10 Final line search alpha, max atom move = 1 2.7673e-10 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46845 | 0.46845 | 0.46845 | 0.0 | 75.77 Neigh | 0.075378 | 0.075378 | 0.075378 | 0.0 | 12.19 Comm | 0.023195 | 0.023195 | 0.023195 | 0.0 | 3.75 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.06 Other | | 0.05079 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59667 ave 59667 max 59667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59667 Ave neighs/atom = 514.371 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 : 99027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99027 -828.35485 -828.35485 -130.09477 113.38494 -148.55537 -355.11386 -828.35485 0 99100 -828.35501 -828.35501 -1.1018021 -3.5525231 2.400697 -2.1535803 -828.35501 0 99200 -828.35502 -828.35502 -0.23383822 0.91282848 -0.6133302 -1.0010129 -828.35502 0 99300 -828.35502 -828.35502 -0.2047717 -0.31076376 -0.9560055 0.65245415 -828.35502 0 99400 -828.35502 -828.35502 -0.17691785 0.0043572906 -0.36068018 -0.17443066 -828.35502 0 99500 -828.35502 -828.35502 -0.00017497047 -0.000189429 -0.00017456152 -0.00016092088 -828.35502 0 99566 -828.35502 -828.35502 4.3413307e-05 3.7743029e-05 6.1838147e-05 3.0658744e-05 -828.35502 0 Loop time of 0.7374 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 = -828.354849854 -828.355015162 -828.355015162 Force two-norm initial, final = 0.486903 9.72487e-08 Force max component initial, final = 0.41667 7.2556e-08 Final line search alpha, max atom move = 1 7.2556e-08 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60042 | 0.60042 | 0.60042 | 0.0 | 81.42 Neigh | 0.04532 | 0.04532 | 0.04532 | 0.0 | 6.15 Comm | 0.026368 | 0.026368 | 0.026368 | 0.0 | 3.58 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.06 Other | | 0.06474 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59651 ave 59651 max 59651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59651 Ave neighs/atom = 514.233 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 : 99566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99566 -828.38787 -828.38787 -142.74301 106.14465 -157.50356 -376.87014 -828.38787 0 99600 -828.38804 -828.38804 7.6979035 1.1408394 19.526263 2.4266085 -828.38804 0 99700 -828.38805 -828.38805 -0.41499022 -1.3843837 0.20789703 -0.068483952 -828.38805 0 99800 -828.38805 -828.38805 -0.028006073 -0.042978815 -0.072146211 0.031106809 -828.38805 0 99864 -828.38805 -828.38805 -0.0023072723 -0.012614615 0.0020666401 0.0036261581 -828.38805 0 Loop time of 0.446166 on 1 procs for 298 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 = -828.387867784 -828.388052343 -828.388052343 Force two-norm initial, final = 0.512139 1.57399e-05 Force max component initial, final = 0.442187 1.48003e-05 Final line search alpha, max atom move = 1 1.48003e-05 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33333 | 0.33333 | 0.33333 | 0.0 | 74.71 Neigh | 0.059384 | 0.059384 | 0.059384 | 0.0 | 13.31 Comm | 0.016961 | 0.016961 | 0.016961 | 0.0 | 3.80 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.06 Other | | 0.03615 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59635 ave 59635 max 59635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59635 Ave neighs/atom = 514.095 Neighbor list builds = 66 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 : 99864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99864 -828.42249 -828.42249 -138.01932 131.24176 -166.44158 -378.85814 -828.42249 0 99900 -828.42267 -828.42267 3.1516632 38.80306 8.1945852 -37.542656 -828.42267 0 100000 -828.42269 -828.42269 -3.3322869 -3.3150222 -2.1967843 -4.4850542 -828.42269 0 100100 -828.42269 -828.42269 0.00036663132 -0.0031329928 0.016018074 -0.011785187 -828.42269 0 100200 -828.42269 -828.42269 -0.00011405595 0.00016775911 -5.0049986e-05 -0.00045987699 -828.42269 0 100300 -828.42269 -828.42269 -6.0650075e-08 2.6163772e-07 -3.1521525e-07 -1.283727e-07 -828.42269 0 100352 -828.42269 -828.42269 6.5434017e-09 8.45046e-09 -1.7190146e-09 1.289876e-08 -828.42269 0 Loop time of 0.710007 on 1 procs for 488 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 = -828.42248911 -828.422686434 -828.422686434 Force two-norm initial, final = 0.527321 3.53538e-11 Force max component initial, final = 0.444507 1.5134e-11 Final line search alpha, max atom move = 1 1.5134e-11 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54329 | 0.54329 | 0.54329 | 0.0 | 76.52 Neigh | 0.080918 | 0.080918 | 0.080918 | 0.0 | 11.40 Comm | 0.026481 | 0.026481 | 0.026481 | 0.0 | 3.73 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.06 Other | | 0.05882 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100352 -828.45863 -828.45863 -155.83935 119.11734 -175.32987 -411.3055 -828.45863 0 100400 -828.45884 -828.45884 -29.236893 -47.114051 -61.781982 21.185354 -828.45884 0 100500 -828.45885 -828.45885 2.276054 -4.0049542 4.5591637 6.2739526 -828.45885 0 100569 -828.45885 -828.45885 -0.15377556 -0.33344434 0.029071013 -0.15695334 -828.45885 0 Loop time of 0.344775 on 1 procs for 217 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 = -828.458633198 -828.458853809 -828.458853809 Force two-norm initial, final = 0.561371 0.000473071 Force max component initial, final = 0.482565 0.000391198 Final line search alpha, max atom move = 1 0.000391198 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24311 | 0.24311 | 0.24311 | 0.0 | 70.51 Neigh | 0.061195 | 0.061195 | 0.061195 | 0.0 | 17.75 Comm | 0.013633 | 0.013633 | 0.013633 | 0.0 | 3.95 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.06 Other | | 0.0266 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100569 -828.49623 -828.49623 -162.06179 125.43558 -184.18732 -427.43364 -828.49623 0 100600 -828.49645 -828.49645 21.261327 -6.9818568 51.692582 19.073255 -828.49645 0 100700 -828.49647 -828.49647 -1.019538 2.0072301 3.5738585 -8.6397025 -828.49647 0 100800 -828.49647 -828.49647 0.32037733 0.69672684 0.53862628 -0.27422112 -828.49647 0 100900 -828.49647 -828.49647 0.010017116 -0.010662938 -0.2115469 0.25226119 -828.49647 0 101000 -828.49647 -828.49647 0.00068498878 0.0016469024 0.0011198089 -0.0007117449 -828.49647 0 101009 -828.49647 -828.49647 0.00023351365 0.00024331048 0.000229253 0.00022797746 -828.49647 0 Loop time of 0.629029 on 1 procs for 440 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 = -828.496230627 -828.496468824 -828.496468824 Force two-norm initial, final = 0.58474 6.08126e-07 Force max component initial, final = 0.501472 2.85443e-07 Final line search alpha, max atom move = 1 2.85443e-07 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48945 | 0.48945 | 0.48945 | 0.0 | 77.81 Neigh | 0.062904 | 0.062904 | 0.062904 | 0.0 | 10.00 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 3.68 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.06 Other | | 0.05306 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101009 -828.5352 -828.5352 -167.63343 132.49403 -193.05898 -442.33535 -828.5352 0 101100 -828.53546 -828.53546 3.0880113 -6.9992917 12.706525 3.5568006 -828.53546 0 101200 -828.53546 -828.53546 0.27280014 0.9340995 -0.80754744 0.69184836 -828.53546 0 101300 -828.53546 -828.53546 -0.007465144 -0.027442947 -0.090576011 0.095623526 -828.53546 0 101400 -828.53546 -828.53546 -0.00018593279 -0.00019837318 -0.00017287557 -0.00018654961 -828.53546 0 101500 -828.53546 -828.53546 7.3890785e-07 -1.8615691e-07 1.9669921e-06 4.3588841e-07 -828.53546 0 101570 -828.53546 -828.53546 1.426795e-08 -2.3833764e-08 1.3774848e-08 5.2862766e-08 -828.53546 0 Loop time of 0.774442 on 1 procs for 561 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 = -828.535201439 -828.535457697 -828.535457697 Force two-norm initial, final = 0.607018 9.50895e-11 Force max component initial, final = 0.518939 6.2018e-11 Final line search alpha, max atom move = 1 6.2018e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62466 | 0.62466 | 0.62466 | 0.0 | 80.66 Neigh | 0.053834 | 0.053834 | 0.053834 | 0.0 | 6.95 Comm | 0.027783 | 0.027783 | 0.027783 | 0.0 | 3.59 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.06 Other | | 0.06757 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101570 -828.57547 -828.57547 -172.98881 139.29831 -201.85407 -456.41067 -828.57547 0 101600 -828.57572 -828.57572 13.233028 7.0304188 26.749417 5.9192478 -828.57572 0 101700 -828.57574 -828.57574 -0.52639371 -2.7980344 0.5469523 0.67190095 -828.57574 0 101800 -828.57574 -828.57574 -0.0076372396 -0.020225561 0.011698878 -0.014385036 -828.57574 0 101900 -828.57574 -828.57574 -0.00080222818 6.6604491e-05 -0.0015535318 -0.00091975724 -828.57574 0 102000 -828.57574 -828.57574 1.2475449e-08 -2.0203296e-09 9.2059018e-09 3.0240776e-08 -828.57574 0 102021 -828.57574 -828.57574 -1.2326714e-07 -8.8948605e-08 -1.2078811e-07 -1.600647e-07 -828.57574 0 Loop time of 0.663216 on 1 procs for 451 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 = -828.575465423 -828.575738872 -828.575738872 Force two-norm initial, final = 0.628307 2.75187e-10 Force max component initial, final = 0.535435 1.8778e-10 Final line search alpha, max atom move = 1 1.8778e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50257 | 0.50257 | 0.50257 | 0.0 | 75.78 Neigh | 0.080807 | 0.080807 | 0.080807 | 0.0 | 12.18 Comm | 0.02494 | 0.02494 | 0.02494 | 0.0 | 3.76 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.06 Other | | 0.05443 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 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 : 102021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102021 -828.61693 -828.61693 -177.93742 146.1836 -210.58727 -469.4086 -828.61693 0 102100 -828.61722 -828.61722 -9.6673027 5.0843865 -16.410016 -17.676279 -828.61722 0 102200 -828.61722 -828.61722 0.0097147817 0.02569868 -0.0023943882 0.0058400536 -828.61722 0 102300 -828.61722 -828.61722 -0.00022891611 -0.00042608098 0.0010404473 -0.0013011146 -828.61722 0 102400 -828.61722 -828.61722 7.7650356e-08 -5.9369244e-08 2.3950838e-07 5.2811935e-08 -828.61722 0 102500 -828.61722 -828.61722 -1.7941085e-08 -1.9926092e-08 -9.8889742e-09 -2.400819e-08 -828.61722 0 102515 -828.61722 -828.61722 1.1997161e-08 -2.7318243e-08 3.5760148e-08 2.7549578e-08 -828.61722 0 Loop time of 0.715405 on 1 procs for 494 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 = -828.61693242 -828.617222356 -828.617222356 Force two-norm initial, final = 0.648448 6.6347e-11 Force max component initial, final = 0.550666 4.19494e-11 Final line search alpha, max atom move = 1 4.19494e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54975 | 0.54975 | 0.54975 | 0.0 | 76.84 Neigh | 0.079039 | 0.079039 | 0.079039 | 0.0 | 11.05 Comm | 0.026654 | 0.026654 | 0.026654 | 0.0 | 3.73 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.06 Other | | 0.05941 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102515 -828.6595 -828.6595 -193.88014 148.8521 -242.27604 -488.21646 -828.6595 0 102600 -828.65981 -828.65981 -3.8386818 -5.7679712 -0.93330043 -4.8147738 -828.65981 0 102700 -828.65981 -828.65981 -0.56403126 0.48185976 -1.9607395 -0.21321404 -828.65981 0 102800 -828.65981 -828.65981 0.00038517264 0.00083775417 0.0017292141 -0.0014114504 -828.65981 0 102900 -828.65981 -828.65981 3.7026238e-05 -3.3136163e-05 0.00023981719 -9.5602311e-05 -828.65981 0 102916 -828.65981 -828.65981 1.9335114e-06 -2.0383258e-05 6.379773e-06 1.980402e-05 -828.65981 0 Loop time of 0.57142 on 1 procs for 401 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.659504618 -828.659814895 -828.659814895 Force two-norm initial, final = 0.683895 3.56317e-08 Force max component initial, final = 0.57271 2.39096e-08 Final line search alpha, max atom move = 1 2.39096e-08 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4476 | 0.4476 | 0.4476 | 0.0 | 78.33 Neigh | 0.054147 | 0.054147 | 0.054147 | 0.0 | 9.48 Comm | 0.020996 | 0.020996 | 0.020996 | 0.0 | 3.67 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.06 Other | | 0.04825 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 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 : 102916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102916 -828.7031 -828.7031 -186.52267 160.23895 -227.94143 -491.86552 -828.7031 0 103000 -828.70342 -828.70342 5.4269936 -25.497599 13.195029 28.583551 -828.70342 0 103100 -828.70342 -828.70342 0.02070398 0.16929054 0.0085962624 -0.11577486 -828.70342 0 103200 -828.70342 -828.70342 3.9541967e-05 0.00013094871 -4.3802504e-05 3.1479698e-05 -828.70342 0 103204 -828.70342 -828.70342 -5.5624792e-06 0.00013578577 -0.00025160641 9.9133207e-05 -828.70342 0 Loop time of 0.446814 on 1 procs for 288 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 = -828.703103337 -828.703423253 -828.703423253 Force two-norm initial, final = 0.685044 3.57518e-07 Force max component initial, final = 0.57697 2.95134e-07 Final line search alpha, max atom move = 1 2.95134e-07 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32052 | 0.32052 | 0.32052 | 0.0 | 71.74 Neigh | 0.073655 | 0.073655 | 0.073655 | 0.0 | 16.48 Comm | 0.017413 | 0.017413 | 0.017413 | 0.0 | 3.90 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.06 Other | | 0.0349 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103204 -828.74757 -828.74757 -190.0201 167.37582 -236.40362 -501.03251 -828.74757 0 103300 -828.7479 -828.7479 -2.0888374 -18.954562 7.5359616 5.1520886 -828.7479 0 103400 -828.74791 -828.74791 -0.43948016 0.76102716 1.2735628 -3.3530304 -828.74791 0 103500 -828.74791 -828.74791 -0.018210959 -0.050169621 0.0016444339 -0.0061076899 -828.74791 0 103600 -828.74791 -828.74791 -1.6617995e-05 -1.7551267e-05 -1.8025222e-05 -1.4277497e-05 -828.74791 0 103700 -828.74791 -828.74791 2.459792e-07 1.968636e-07 2.6735148e-07 2.7372253e-07 -828.74791 0 103723 -828.74791 -828.74791 -1.6850681e-08 -3.0784362e-08 -1.0868321e-08 -8.8993591e-09 -828.74791 0 Loop time of 0.803595 on 1 procs for 519 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 = -828.747573854 -828.74790671 -828.74790671 Force two-norm initial, final = 0.701129 7.41292e-11 Force max component initial, final = 0.587703 3.61075e-11 Final line search alpha, max atom move = 1 3.61075e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57895 | 0.57895 | 0.57895 | 0.0 | 72.05 Neigh | 0.13002 | 0.13002 | 0.13002 | 0.0 | 16.18 Comm | 0.031094 | 0.031094 | 0.031094 | 0.0 | 3.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.06 Other | | 0.06296 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59571 ave 59571 max 59571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59571 Ave neighs/atom = 513.543 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103723 -828.79279 -828.79279 -192.94748 174.59617 -244.73893 -508.69968 -828.79279 0 103800 -828.79313 -828.79313 -4.6228061 -11.276212 -1.2078858 -1.3843207 -828.79313 0 103900 -828.79313 -828.79313 0.14636298 0.10782328 0.1733709 0.15789477 -828.79313 0 104000 -828.79313 -828.79313 -0.00039058708 -0.0012356374 -0.00063401751 0.00069789368 -828.79313 0 104100 -828.79313 -828.79313 1.5882451e-06 1.7922995e-05 -5.2646346e-05 3.9488086e-05 -828.79313 0 104176 -828.79313 -828.79313 8.2446386e-09 9.009433e-09 -1.9355894e-08 3.5080377e-08 -828.79313 0 Loop time of 0.662002 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 = -828.792790554 -828.793134656 -828.793134656 Force two-norm initial, final = 0.715636 5.00836e-11 Force max component initial, final = 0.596675 4.11476e-11 Final line search alpha, max atom move = 1 4.11476e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50488 | 0.50488 | 0.50488 | 0.0 | 76.27 Neigh | 0.077315 | 0.077315 | 0.077315 | 0.0 | 11.68 Comm | 0.024701 | 0.024701 | 0.024701 | 0.0 | 3.73 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.06 Other | | 0.05461 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59587 ave 59587 max 59587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59587 Ave neighs/atom = 513.681 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 : 104176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104176 -828.83861 -828.83861 -195.25738 181.89898 -252.92689 -514.74423 -828.83861 0 104200 -828.83893 -828.83893 -46.410069 -2.4436622 -86.093165 -50.693379 -828.83893 0 104300 -828.83896 -828.83896 1.2504791 0.69768075 -0.78062655 3.8343831 -828.83896 0 104400 -828.83896 -828.83896 0.051430218 0.1886887 -0.043431916 0.0090338726 -828.83896 0 104500 -828.83896 -828.83896 -0.0006272427 0.00080116573 0.0040253827 -0.0067082765 -828.83896 0 104600 -828.83896 -828.83896 -6.777819e-08 -2.8847267e-08 -6.7495215e-08 -1.0699209e-07 -828.83896 0 104663 -828.83896 -828.83896 3.0304409e-08 5.9124973e-08 9.7357777e-09 2.2052477e-08 -828.83896 0 Loop time of 0.687921 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 = -828.838611165 -828.838964553 -828.838964553 Force two-norm initial, final = 0.728446 8.28437e-11 Force max component initial, final = 0.603744 6.93436e-11 Final line search alpha, max atom move = 1 6.93436e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54225 | 0.54225 | 0.54225 | 0.0 | 78.83 Neigh | 0.060934 | 0.060934 | 0.060934 | 0.0 | 8.86 Comm | 0.025177 | 0.025177 | 0.025177 | 0.0 | 3.66 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.06 Other | | 0.05904 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59587 ave 59587 max 59587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59587 Ave neighs/atom = 513.681 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 : 104663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104663 -828.88488 -828.88488 -196.89981 189.28142 -260.94373 -519.03712 -828.88488 0 104700 -828.88521 -828.88521 -12.352494 1.5391048 -28.193425 -10.403162 -828.88521 0 104800 -828.88524 -828.88524 -6.0918349 0.76141592 -9.2738788 -9.7630418 -828.88524 0 104900 -828.88524 -828.88524 -0.12713655 -0.11916243 -0.077071888 -0.18517534 -828.88524 0 105000 -828.88524 -828.88524 -1.2067689e-05 0.00030589676 4.8791005e-05 -0.00039089083 -828.88524 0 105100 -828.88524 -828.88524 -1.3676079e-08 8.3282478e-09 -3.6056811e-08 -1.3299675e-08 -828.88524 0 105114 -828.88524 -828.88524 -3.9524251e-09 4.3053519e-09 -6.0406937e-10 -1.5558558e-08 -828.88524 0 Loop time of 0.651002 on 1 procs for 451 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 = -828.884880788 -828.885241234 -828.885241234 Force two-norm initial, final = 0.739434 5.7253e-11 Force max component initial, final = 0.608757 1.82481e-11 Final line search alpha, max atom move = 1 1.82481e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50183 | 0.50183 | 0.50183 | 0.0 | 77.09 Neigh | 0.070025 | 0.070025 | 0.070025 | 0.0 | 10.76 Comm | 0.024313 | 0.024313 | 0.024313 | 0.0 | 3.73 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.06 Other | | 0.05432 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59587 ave 59587 max 59587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59587 Ave neighs/atom = 513.681 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 : 105114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105114 -828.93145 -828.93145 -209.28595 190.56995 -269.40513 -549.02269 -828.93145 0 105200 -828.93182 -828.93182 -7.0639679 -16.99343 -4.1082636 -0.090209995 -828.93182 0 105300 -828.93182 -828.93182 0.17633259 3.1001593 -1.3308831 -1.2402784 -828.93182 0 105400 -828.93182 -828.93182 -0.11421496 -0.011841165 -0.16485797 -0.16594575 -828.93182 0 105500 -828.93182 -828.93182 0.00022503621 0.0001580161 0.00016396858 0.00035312395 -828.93182 0 105575 -828.93182 -828.93182 5.9979224e-08 -1.5955396e-08 9.3431603e-08 1.0246146e-07 -828.93182 0 Loop time of 0.677273 on 1 procs for 461 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 = -828.931446102 -828.931821113 -828.931821113 Force two-norm initial, final = 0.773606 1.90568e-10 Force max component initial, final = 0.643902 1.2017e-10 Final line search alpha, max atom move = 1 1.2017e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51399 | 0.51399 | 0.51399 | 0.0 | 75.89 Neigh | 0.0818 | 0.0818 | 0.0818 | 0.0 | 12.08 Comm | 0.02546 | 0.02546 | 0.02546 | 0.0 | 3.76 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.06 Other | | 0.05553 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59587 ave 59587 max 59587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59587 Ave neighs/atom = 513.681 Neighbor list builds = 91 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 : 105575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105575 -828.97814 -828.97814 -198.05469 204.32534 -276.42366 -522.06575 -828.97814 0 105600 -828.97847 -828.97847 -4.7739527 -0.092206276 -32.646182 18.41653 -828.97847 0 105700 -828.97851 -828.97851 -7.0898489 -15.261495 -1.670638 -4.3374136 -828.97851 0 105800 -828.97851 -828.97851 0.68623018 1.2987134 -0.31067235 1.0706495 -828.97851 0 105900 -828.97851 -828.97851 0.014917539 -0.3096693 0.37725395 -0.022832037 -828.97851 0 106000 -828.97851 -828.97851 -0.0071232038 -0.0021873331 -0.028805342 0.0096230634 -828.97851 0 106100 -828.97851 -828.97851 -1.2858427e-05 -2.7115085e-05 7.6655596e-06 -1.9125756e-05 -828.97851 0 106200 -828.97851 -828.97851 -2.3875664e-07 -9.277e-07 7.9368237e-07 -5.8225228e-07 -828.97851 0 106284 -828.97851 -828.97851 4.15422e-08 -9.1242341e-09 5.9761566e-08 7.3989268e-08 -828.97851 0 Loop time of 0.974999 on 1 procs for 709 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 = -828.978141917 -828.978508897 -828.978508897 Force two-norm initial, final = 0.755738 1.12478e-10 Force max component initial, final = 0.612263 8.67732e-11 Final line search alpha, max atom move = 1 8.67732e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79111 | 0.79111 | 0.79111 | 0.0 | 81.14 Neigh | 0.062818 | 0.062818 | 0.062818 | 0.0 | 6.44 Comm | 0.034915 | 0.034915 | 0.034915 | 0.0 | 3.58 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.06 Other | | 0.0854 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 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 : 106284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106284 -829.02473 -829.02473 -197.37164 211.91735 -283.76414 -520.26814 -829.02473 0 106300 -829.02503 -829.02503 -5.9126172 -7.7610733 -71.187121 61.210343 -829.02503 0 106400 -829.02509 -829.02509 0.24162967 -1.1150146 -13.936758 15.776662 -829.02509 0 106500 -829.0251 -829.0251 -4.2384959 -8.5710119 -4.9741497 0.82967385 -829.0251 0 106600 -829.0251 -829.0251 -0.053264834 -0.027824803 -0.078680574 -0.053289125 -829.0251 0 106700 -829.0251 -829.0251 -8.7163689e-06 -4.8542266e-05 4.0447339e-05 -1.805418e-05 -829.0251 0 106800 -829.0251 -829.0251 -4.8449146e-08 -1.6108426e-07 4.0621276e-08 -2.4884454e-08 -829.0251 0 106879 -829.0251 -829.0251 -3.1924793e-09 -3.9056964e-09 -3.2483855e-09 -2.4233561e-09 -829.0251 0 Loop time of 0.876979 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.024730102 -829.025095948 -829.025095948 Force two-norm initial, final = 0.760508 1.04022e-11 Force max component initial, final = 0.610133 4.58002e-12 Final line search alpha, max atom move = 1 4.58002e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66356 | 0.66356 | 0.66356 | 0.0 | 75.66 Neigh | 0.10795 | 0.10795 | 0.10795 | 0.0 | 12.31 Comm | 0.032991 | 0.032991 | 0.032991 | 0.0 | 3.76 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.06 Other | | 0.07185 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 120 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 : 106879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106879 -829.07103 -829.07103 -190.11714 218.4308 -306.86339 -481.91884 -829.07103 0 106900 -829.07134 -829.07134 -45.974341 -111.88096 62.881693 -88.923758 -829.07134 0 107000 -829.07139 -829.07139 19.435306 19.060385 38.513773 0.7317603 -829.07139 0 107100 -829.07139 -829.07139 0.084914608 -0.42640358 0.050232521 0.63091488 -829.07139 0 107200 -829.07139 -829.07139 0.074046286 0.03581359 0.12408728 0.062237989 -829.07139 0 107300 -829.07139 -829.07139 0.018650896 0.02099919 0.026630834 0.008322664 -829.07139 0 107400 -829.07139 -829.07139 1.4261422e-05 6.5339373e-06 -2.6263024e-07 3.6512958e-05 -829.07139 0 107479 -829.07139 -829.07139 3.7329607e-08 -3.8177033e-08 7.7632982e-08 7.253287e-08 -829.07139 0 Loop time of 0.874287 on 1 procs for 600 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 = -829.071031228 -829.071393416 -829.071393416 Force two-norm initial, final = 0.740033 2.99516e-10 Force max component initial, final = 0.565139 9.10377e-11 Final line search alpha, max atom move = 1 9.10377e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66974 | 0.66974 | 0.66974 | 0.0 | 76.60 Neigh | 0.09892 | 0.09892 | 0.09892 | 0.0 | 11.31 Comm | 0.032575 | 0.032575 | 0.032575 | 0.0 | 3.73 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.06 Other | | 0.07237 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107479 -829.11685 -829.11685 -176.25422 237.58253 -297.69086 -468.65434 -829.11685 0 107500 -829.11715 -829.11715 -10.414531 -26.209705 -0.75862769 -4.2752607 -829.11715 0 107600 -829.11719 -829.11719 1.87161 1.4646909 2.1983135 1.9518257 -829.11719 0 107700 -829.11719 -829.11719 -0.0047509512 -0.0048025925 -0.048226416 0.038776155 -829.11719 0 107800 -829.11719 -829.11719 0.030266371 0.0084922305 0.036962746 0.045344138 -829.11719 0 107900 -829.11719 -829.11719 -2.7789674e-05 -0.00026346602 -0.00018475781 0.00036485481 -829.11719 0 108000 -829.11719 -829.11719 -2.9108422e-08 -2.2424038e-08 2.1928348e-08 -8.6829577e-08 -829.11719 0 108017 -829.11719 -829.11719 2.8957725e-08 2.6987168e-08 2.0324286e-08 3.9561723e-08 -829.11719 0 Loop time of 0.756416 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 = -829.116848341 -829.117188545 -829.117188545 Force two-norm initial, final = 0.730533 8.16455e-11 Force max component initial, final = 0.549564 4.63921e-11 Final line search alpha, max atom move = 1 4.63921e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60073 | 0.60073 | 0.60073 | 0.0 | 79.42 Neigh | 0.063024 | 0.063024 | 0.063024 | 0.0 | 8.33 Comm | 0.027383 | 0.027383 | 0.027383 | 0.0 | 3.62 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.06 Other | | 0.06472 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 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 : 108017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108017 -829.16187 -829.16187 -189.84668 234.897 -303.95293 -500.4841 -829.16187 0 108100 -829.16221 -829.16221 3.5196893 5.8222084 2.525002 2.2118575 -829.16221 0 108200 -829.16221 -829.16221 -0.089929757 0.068723046 0.074651632 -0.41316395 -829.16221 0 108300 -829.16221 -829.16221 0.25454961 0.26196861 0.18394264 0.31773758 -829.16221 0 108400 -829.16221 -829.16221 -0.00018668383 0.00051403053 0.0022432561 -0.0033173382 -829.16221 0 108500 -829.16221 -829.16221 4.3580862e-07 3.8513252e-08 1.0512872e-07 1.1637839e-06 -829.16221 0 108578 -829.16221 -829.16221 1.6353522e-08 3.7878208e-08 2.1350477e-08 -1.0168119e-08 -829.16221 0 Loop time of 0.769751 on 1 procs for 561 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 = -829.161869392 -829.162212303 -829.162212303 Force two-norm initial, final = 0.760659 9.85039e-11 Force max component initial, final = 0.58687 4.44131e-11 Final line search alpha, max atom move = 1 4.44131e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62511 | 0.62511 | 0.62511 | 0.0 | 81.21 Neigh | 0.048863 | 0.048863 | 0.048863 | 0.0 | 6.35 Comm | 0.027579 | 0.027579 | 0.027579 | 0.0 | 3.58 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.07 Other | | 0.06759 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 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 : 108578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108578 -829.20587 -829.20587 -185.24961 242.61209 -309.91207 -488.44883 -829.20587 0 108600 -829.20615 -829.20615 21.981109 -13.372236 47.235873 32.07969 -829.20615 0 108700 -829.2062 -829.2062 -1.7471922 4.5286374 0.69866409 -10.468878 -829.2062 0 108800 -829.2062 -829.2062 0.037771377 0.092386127 0.0044160977 0.016511905 -829.2062 0 108900 -829.2062 -829.2062 0.0035909248 0.0019499777 0.0043792663 0.0044435304 -829.2062 0 109000 -829.2062 -829.2062 3.1909142e-06 2.957864e-05 4.5693435e-05 -6.5699332e-05 -829.2062 0 109100 -829.2062 -829.2062 -6.172909e-09 -1.9038226e-08 8.0061994e-08 -7.9542495e-08 -829.2062 0 109150 -829.2062 -829.2062 -4.5607503e-09 -9.046501e-09 1.0028668e-08 -1.4664418e-08 -829.2062 0 Loop time of 0.802116 on 1 procs for 572 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 = -829.20586882 -829.206197218 -829.206197218 Force two-norm initial, final = 0.755564 5.79665e-11 Force max component initial, final = 0.572738 1.71951e-11 Final line search alpha, max atom move = 1 1.71951e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63874 | 0.63874 | 0.63874 | 0.0 | 79.63 Neigh | 0.0646 | 0.0646 | 0.0646 | 0.0 | 8.05 Comm | 0.029114 | 0.029114 | 0.029114 | 0.0 | 3.63 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.06 Other | | 0.06902 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 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 : 109150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109150 -829.24856 -829.24856 -179.52609 250.31262 -315.42528 -473.4656 -829.24856 0 109200 -829.24886 -829.24886 -18.850082 -31.763463 4.8559815 -29.642766 -829.24886 0 109300 -829.24887 -829.24887 0.35803981 0.099835322 -0.25514511 1.2294292 -829.24887 0 109400 -829.24887 -829.24887 -0.0064841174 -0.0083309938 0.0011441263 -0.012265485 -829.24887 0 109500 -829.24887 -829.24887 0.00014797589 0.0001035133 0.00018775019 0.00015266418 -829.24887 0 109600 -829.24887 -829.24887 4.8855743e-09 1.37243e-08 -1.0058075e-08 1.0990499e-08 -829.24887 0 109613 -829.24887 -829.24887 -1.2523786e-08 2.1959533e-10 -1.9041462e-08 -1.874949e-08 -829.24887 0 Loop time of 0.660103 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.24856028 -829.248870748 -829.248870748 Force two-norm initial, final = 0.747825 3.44382e-11 Force max component initial, final = 0.55515 2.23265e-11 Final line search alpha, max atom move = 1 2.23265e-11 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51635 | 0.51635 | 0.51635 | 0.0 | 78.22 Neigh | 0.063135 | 0.063135 | 0.063135 | 0.0 | 9.56 Comm | 0.024268 | 0.024268 | 0.024268 | 0.0 | 3.68 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.07 Other | | 0.05581 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 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 : 109613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109613 -829.28969 -829.28969 -184.11843 231.01474 -326.24309 -457.12694 -829.28969 0 109700 -829.28997 -829.28997 -17.990035 -23.918589 -9.7972924 -20.254223 -829.28997 0 109800 -829.28998 -829.28998 -0.48204122 -0.46009551 -0.46341847 -0.52260967 -829.28998 0 109900 -829.28998 -829.28998 -0.010514573 -0.014694561 -0.017903777 0.0010546195 -829.28998 0 110000 -829.28998 -829.28998 -0.020952259 -0.018263293 -0.01905851 -0.025534974 -829.28998 0 110100 -829.28998 -829.28998 1.0536776e-07 4.0002865e-05 9.8446714e-07 -4.0671229e-05 -829.28998 0 110178 -829.28998 -829.28998 8.2920378e-08 1.0674967e-07 9.8584189e-08 4.3427276e-08 -829.28998 0 Loop time of 0.780319 on 1 procs for 565 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 = -829.289690053 -829.289980481 -829.289980481 Force two-norm initial, final = 0.730225 1.79132e-10 Force max component initial, final = 0.535976 1.25154e-10 Final line search alpha, max atom move = 1 1.25154e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62785 | 0.62785 | 0.62785 | 0.0 | 80.46 Neigh | 0.055765 | 0.055765 | 0.055765 | 0.0 | 7.15 Comm | 0.028265 | 0.028265 | 0.028265 | 0.0 | 3.62 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.06 Other | | 0.06786 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59619 ave 59619 max 59619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59619 Ave neighs/atom = 513.957 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 : 110178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110178 -829.32895 -829.32895 -164.57936 265.37632 -325.01871 -434.09568 -829.32895 0 110200 -829.32919 -829.32919 -25.594839 9.4275568 -17.811682 -68.400392 -829.32919 0 110300 -829.32921 -829.32921 -2.2326273 8.5871187 -5.4324206 -9.8525801 -829.32921 0 110400 -829.32921 -829.32921 -0.033106707 0.1603857 -0.31576886 0.056063042 -829.32921 0 110500 -829.32921 -829.32921 -0.0051812972 -0.0038888622 -0.010945514 -0.00070951564 -829.32921 0 110600 -829.32921 -829.32921 -1.3379206e-06 -2.5544626e-06 -3.3131119e-06 1.8538126e-06 -829.32921 0 110688 -829.32921 -829.32921 -1.4799146e-09 -2.7167449e-09 -4.9155277e-09 3.1925288e-09 -829.32921 0 Loop time of 0.753058 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 = -829.32894965 -829.329214728 -829.329214728 Force two-norm initial, final = 0.72443 1.40961e-11 Force max component initial, final = 0.508955 5.76321e-12 Final line search alpha, max atom move = 1 5.76321e-12 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56897 | 0.56897 | 0.56897 | 0.0 | 75.55 Neigh | 0.093763 | 0.093763 | 0.093763 | 0.0 | 12.45 Comm | 0.028331 | 0.028331 | 0.028331 | 0.0 | 3.76 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.06 Other | | 0.06143 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110688 -829.366 -829.366 -155.1561 272.86416 -328.92691 -409.40556 -829.366 0 110700 -829.36619 -829.36619 -17.065499 -18.677832 -12.136805 -20.38186 -829.36619 0 110800 -829.36624 -829.36624 -3.7271865 -3.1878987 -4.7963537 -3.197307 -829.36624 0 110900 -829.36624 -829.36624 1.0587583 2.1427481 -0.0019223318 1.0354493 -829.36624 0 111000 -829.36624 -829.36624 -0.015888387 0.041923375 0.00040027889 -0.089988815 -829.36624 0 111100 -829.36624 -829.36624 -2.2538408e-05 1.4576142e-05 -4.9586354e-05 -3.2605012e-05 -829.36624 0 111200 -829.36624 -829.36624 -9.735949e-08 -5.8181177e-08 -1.7420815e-07 -5.9689138e-08 -829.36624 0 111208 -829.36624 -829.36624 1.662926e-07 -7.26219e-09 7.2795791e-08 4.3334421e-07 -829.36624 0 Loop time of 0.734372 on 1 procs for 520 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 = -829.365999835 -829.366238088 -829.366238088 Force two-norm initial, final = 0.708952 5.2336e-10 Force max component initial, final = 0.479993 5.08063e-10 Final line search alpha, max atom move = 1 5.08063e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57952 | 0.57952 | 0.57952 | 0.0 | 78.91 Neigh | 0.064797 | 0.064797 | 0.064797 | 0.0 | 8.82 Comm | 0.026795 | 0.026795 | 0.026795 | 0.0 | 3.65 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.06 Other | | 0.06269 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7876 ave 7876 max 7876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 72 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 : 111208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111208 -829.40052 -829.40052 -144.4091 280.21135 -332.20812 -381.23052 -829.40052 0 111300 -829.40073 -829.40073 -3.0062999 -1.2884685 -4.154457 -3.5759741 -829.40073 0 111400 -829.40073 -829.40073 0.41522816 0.51501144 1.1491873 -0.41851428 -829.40073 0 111500 -829.40073 -829.40073 0.11120543 0.2988722 0.019542266 0.015201832 -829.40073 0 111600 -829.40073 -829.40073 -0.035655753 -0.066875339 -0.22234028 0.18224836 -829.40073 0 111700 -829.40073 -829.40073 -0.00015345658 -0.00014756989 -0.00010120896 -0.00021159089 -829.40073 0 111800 -829.40073 -829.40073 -2.8522977e-06 -2.2500406e-06 -2.3388962e-06 -3.9679563e-06 -829.40073 0 111900 -829.40073 -829.40073 1.7965315e-08 1.4056365e-08 -7.1663579e-09 4.7005939e-08 -829.40073 0 111903 -829.40073 -829.40073 -1.0788117e-08 2.5730289e-10 -3.9912413e-09 -2.8630412e-08 -829.40073 0 Loop time of 0.944962 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 = -829.400518179 -829.400727524 -829.400727524 Force two-norm initial, final = 0.6912 4.37469e-11 Force max component initial, final = 0.446948 3.35661e-11 Final line search alpha, max atom move = 1 3.35661e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77539 | 0.77539 | 0.77539 | 0.0 | 82.05 Neigh | 0.050691 | 0.050691 | 0.050691 | 0.0 | 5.36 Comm | 0.033918 | 0.033918 | 0.033918 | 0.0 | 3.59 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.06 Other | | 0.08422 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 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 : 111903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111903 -829.43217 -829.43217 -132.30543 287.37524 -334.81715 -349.47437 -829.43217 0 112000 -829.43235 -829.43235 -3.6870998 -1.9488375 0.091498608 -9.2039604 -829.43235 0 112100 -829.43235 -829.43235 0.59775456 -0.20636906 0.19979304 1.7998397 -829.43235 0 112200 -829.43235 -829.43235 0.013873805 0.039862716 0.024644388 -0.022885688 -829.43235 0 112300 -829.43235 -829.43235 -0.0027972865 -0.0020225575 -0.0030178847 -0.0033514173 -829.43235 0 112400 -829.43235 -829.43235 -5.427009e-07 -7.2424642e-07 -3.1561205e-07 -5.8824422e-07 -829.43235 0 112500 -829.43235 -829.43235 -3.2229959e-08 -3.2661703e-08 -2.4259022e-08 -3.9769152e-08 -829.43235 0 112514 -829.43235 -829.43235 -1.737144e-08 4.287363e-09 -1.3659952e-08 -4.2741731e-08 -829.43235 0 Loop time of 0.862555 on 1 procs for 611 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 = -829.432172663 -829.432351712 -829.432351712 Force two-norm initial, final = 0.671501 5.32176e-11 Force max component initial, final = 0.409707 5.01088e-11 Final line search alpha, max atom move = 1 5.01088e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68189 | 0.68189 | 0.68189 | 0.0 | 79.05 Neigh | 0.074207 | 0.074207 | 0.074207 | 0.0 | 8.60 Comm | 0.031684 | 0.031684 | 0.031684 | 0.0 | 3.67 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.06 Other | | 0.07413 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112514 -829.46063 -829.46063 -118.82216 294.30853 -336.71047 -314.06453 -829.46063 0 112600 -829.46077 -829.46077 -4.7082428 -8.4080553 0.646547 -6.36322 -829.46077 0 112700 -829.46077 -829.46077 -0.5151531 0.09129242 -0.80193922 -0.83481249 -829.46077 0 112800 -829.46077 -829.46077 -0.073279692 -0.030521228 -0.10644317 -0.082874682 -829.46077 0 112846 -829.46077 -829.46077 -0.00048507445 -8.7733741e-05 -0.0066543528 0.0052868632 -829.46077 0 Loop time of 0.481108 on 1 procs for 332 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 = -829.460625455 -829.460773668 -829.460773668 Force two-norm initial, final = 0.650335 1.13253e-05 Force max component initial, final = 0.394734 7.80119e-06 Final line search alpha, max atom move = 1 7.80119e-06 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37143 | 0.37143 | 0.37143 | 0.0 | 77.20 Neigh | 0.050514 | 0.050514 | 0.050514 | 0.0 | 10.50 Comm | 0.018216 | 0.018216 | 0.018216 | 0.0 | 3.79 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.06 Other | | 0.04057 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59699 ave 59699 max 59699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59699 Ave neighs/atom = 514.647 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 : 112846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112846 -829.48554 -829.48554 -103.94868 300.95925 -337.85384 -274.95144 -829.48554 0 112900 -829.48565 -829.48565 -11.980578 7.2204469 -31.088409 -12.073772 -829.48565 0 113000 -829.48565 -829.48565 -0.020550626 -0.13177775 0.065049485 0.0050763921 -829.48565 0 113100 -829.48565 -829.48565 -1.0794126e-05 -4.9697475e-05 5.1067922e-05 -3.3752826e-05 -829.48565 0 113200 -829.48565 -829.48565 3.1995979e-07 2.067186e-07 3.3460166e-07 4.1855911e-07 -829.48565 0 113300 -829.48565 -829.48565 -6.0995037e-08 -1.105093e-07 -2.4277708e-07 1.7030127e-07 -829.48565 0 113400 -829.48565 -829.48565 4.8336078e-08 4.4435173e-08 6.5164487e-08 3.5408575e-08 -829.48565 0 113423 -829.48565 -829.48565 -7.757863e-08 -1.6082723e-07 -5.1677394e-08 -2.0231263e-08 -829.48565 0 Loop time of 0.796082 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.485536014 -829.485653865 -829.485653865 Force two-norm initial, final = 0.62837 2.04672e-10 Force max component initial, final = 0.396066 1.88526e-10 Final line search alpha, max atom move = 1 1.88526e-10 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64382 | 0.64382 | 0.64382 | 0.0 | 80.87 Neigh | 0.052324 | 0.052324 | 0.052324 | 0.0 | 6.57 Comm | 0.028976 | 0.028976 | 0.028976 | 0.0 | 3.64 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.06 Other | | 0.07038 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59763 ave 59763 max 59763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59763 Ave neighs/atom = 515.198 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113423 -829.50656 -829.50656 -87.686116 307.27151 -338.19016 -232.1397 -829.50656 0 113500 -829.50665 -829.50665 2.1463814 -3.1872117 1.7672387 7.8591172 -829.50665 0 113600 -829.50665 -829.50665 -4.5933668 -6.9140673 -4.5353243 -2.3307088 -829.50665 0 113700 -829.50665 -829.50665 -0.082133939 -0.12092331 -0.05158496 -0.073893552 -829.50665 0 113800 -829.50665 -829.50665 -0.00015409056 -0.0029147365 0.0024612026 -8.7378806e-06 -829.50665 0 113900 -829.50665 -829.50665 -5.1803821e-08 -1.0623615e-08 -6.8164488e-08 -7.6623359e-08 -829.50665 0 114000 -829.50665 -829.50665 -4.459391e-08 -1.0398297e-07 -4.5027465e-08 1.5228706e-08 -829.50665 0 114100 -829.50665 -829.50665 -1.9255531e-09 2.1122774e-08 8.7895089e-09 -3.5688943e-08 -829.50665 0 114108 -829.50665 -829.50665 -3.2466244e-09 7.5273835e-08 -9.2866463e-08 7.8527554e-09 -829.50665 0 Loop time of 0.9341 on 1 procs for 685 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 = -829.506564693 -829.506653824 -829.506653824 Force two-norm initial, final = 0.606497 1.42082e-10 Force max component initial, final = 0.396453 1.08868e-10 Final line search alpha, max atom move = 1 1.08868e-10 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76413 | 0.76413 | 0.76413 | 0.0 | 81.80 Neigh | 0.052577 | 0.052577 | 0.052577 | 0.0 | 5.63 Comm | 0.033531 | 0.033531 | 0.033531 | 0.0 | 3.59 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.07 Other | | 0.08312 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59779 ave 59779 max 59779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59779 Ave neighs/atom = 515.336 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114108 -829.52338 -829.52338 -70.053949 313.18501 -337.70715 -185.6397 -829.52338 0 114200 -829.52344 -829.52344 -4.1060908 -3.4708968 -2.9532864 -5.8940891 -829.52344 0 114300 -829.52344 -829.52344 -0.054287833 0.18415814 -0.49724728 0.15022565 -829.52344 0 114400 -829.52344 -829.52344 -0.031445003 -0.022819487 -0.024853996 -0.046661526 -829.52344 0 114500 -829.52344 -829.52344 -4.1251776e-05 -0.00021297177 5.6807249e-05 3.2409187e-05 -829.52344 0 114600 -829.52344 -829.52344 -2.8455829e-08 -3.4585783e-07 4.8560136e-08 2.1193021e-07 -829.52344 0 114656 -829.52344 -829.52344 1.5965471e-07 3.4206876e-07 5.2743756e-08 8.4151612e-08 -829.52344 0 Loop time of 0.743649 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.523376789 -829.523440147 -829.523440147 Force two-norm initial, final = 0.585882 4.18868e-10 Force max component initial, final = 0.395881 4.00971e-10 Final line search alpha, max atom move = 1 4.00971e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61183 | 0.61183 | 0.61183 | 0.0 | 82.27 Neigh | 0.038053 | 0.038053 | 0.038053 | 0.0 | 5.12 Comm | 0.026668 | 0.026668 | 0.026668 | 0.0 | 3.59 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.06 Other | | 0.0665 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59795 ave 59795 max 59795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59795 Ave neighs/atom = 515.474 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 : 114656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114656 -829.53565 -829.53565 -51.086751 318.63659 -336.37201 -135.52483 -829.53565 0 114700 -829.53569 -829.53569 -2.1680645 1.040042 6.150539 -13.694774 -829.53569 0 114800 -829.53569 -829.53569 0.0787907 0.09255854 0.35452626 -0.2107127 -829.53569 0 114900 -829.53569 -829.53569 0.0052953027 0.0057022869 0.0018327245 0.0083508967 -829.53569 0 115000 -829.53569 -829.53569 9.6921656e-05 0.00010942767 -4.5278624e-06 0.00018586515 -829.53569 0 115015 -829.53569 -829.53569 -5.6502066e-06 -6.9034891e-06 -9.4949143e-06 -5.5221652e-07 -829.53569 0 Loop time of 0.486977 on 1 procs for 359 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 = -829.535646994 -829.535688949 -829.535688949 Force two-norm initial, final = 0.567961 1.8686e-08 Force max component initial, final = 0.394311 1.11308e-08 Final line search alpha, max atom move = 1 1.11308e-08 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40026 | 0.40026 | 0.40026 | 0.0 | 82.19 Neigh | 0.025437 | 0.025437 | 0.025437 | 0.0 | 5.22 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 3.59 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.07 Other | | 0.04337 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59811 ave 59811 max 59811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59811 Ave neighs/atom = 515.612 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 : 115015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115015 -829.54306 -829.54306 -30.837956 323.56062 -334.16587 -81.908621 -829.54306 0 115100 -829.54309 -829.54309 2.5038362 2.3554117 3.8878112 1.2682859 -829.54309 0 115200 -829.54309 -829.54309 0.0013417586 -0.011850937 -0.020251134 0.036127346 -829.54309 0 115300 -829.54309 -829.54309 5.9031195e-08 -1.2958549e-05 7.34833e-06 5.7873122e-06 -829.54309 0 115400 -829.54309 -829.54309 7.1839475e-08 -1.9665203e-07 6.2795894e-08 3.4937456e-07 -829.54309 0 115442 -829.54309 -829.54309 1.6502729e-08 -2.7850477e-08 -1.5565275e-08 9.2923939e-08 -829.54309 0 Loop time of 0.556059 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.543064183 -829.543090602 -829.543090602 Force two-norm initial, final = 0.55442 1.24078e-10 Force max component initial, final = 0.391721 1.08929e-10 Final line search alpha, max atom move = 1 1.08929e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46789 | 0.46789 | 0.46789 | 0.0 | 84.14 Neigh | 0.016121 | 0.016121 | 0.016121 | 0.0 | 2.90 Comm | 0.019798 | 0.019798 | 0.019798 | 0.0 | 3.56 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.06 Other | | 0.05182 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 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 : 115442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115442 -829.54534 -829.54534 -9.3803034 327.89024 -331.07821 -24.952941 -829.54534 0 115500 -829.54535 -829.54535 -0.26679083 -0.71481327 0.79393133 -0.87949054 -829.54535 0 115600 -829.54535 -829.54535 0.14492133 0.34804746 -0.010306592 0.097023108 -829.54535 0 115700 -829.54535 -829.54535 0.074532324 0.044049945 0.097092513 0.082454515 -829.54535 0 115800 -829.54535 -829.54535 0.0047654721 -0.0068663942 -0.019211259 0.040374069 -829.54535 0 115900 -829.54535 -829.54535 -1.6667426e-06 -1.8810574e-05 1.5738723e-05 -1.9283762e-06 -829.54535 0 116000 -829.54535 -829.54535 3.154316e-08 3.8197363e-08 2.6342111e-08 3.0090005e-08 -829.54535 0 116069 -829.54535 -829.54535 -4.294033e-10 5.564457e-09 -3.6060287e-09 -3.2466382e-09 -829.54535 0 Loop time of 0.793516 on 1 procs for 627 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 = -829.545336415 -829.545354694 -829.545354694 Force two-norm initial, final = 0.547075 1.44793e-11 Force max component initial, final = 0.3881 6.52252e-12 Final line search alpha, max atom move = 1 6.52252e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68595 | 0.68595 | 0.68595 | 0.0 | 86.44 Neigh | 0.0036011 | 0.0036011 | 0.0036011 | 0.0 | 0.45 Comm | 0.027549 | 0.027549 | 0.027549 | 0.0 | 3.47 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.07 Other | | 0.07574 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59810 ave 59810 max 59810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59810 Ave neighs/atom = 515.603 Neighbor list builds = 4 Dangerous builds = 2 All done Total wall time: 0:02:42 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.01576 4.01576 4.01576 Created orthogonal box = (0 0 0) to (4.91828 2.83957 134.473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.55771 5.67914 6.9555 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 = 12.4057 ghost atom cutoff = 12.4057 binsize = 6.20285, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -813.67762 -813.67762 62449.585 -4928.8382 -4928.8382 197206.43 -813.67762 0 100 -826.21251 -826.21251 346.87041 517.43682 153.80492 369.36949 -826.21251 0 200 -826.3177 -826.3177 183.68407 6.5293897 477.20457 67.318248 -826.3177 0 300 -826.32768 -826.32768 -406.866 -25.487057 -968.15759 -226.95335 -826.32768 0 400 -826.33046 -826.33046 52.332393 -33.908115 183.39194 7.5133572 -826.33046 0 500 -826.33105 -826.33105 26.662441 60.361193 15.775971 3.850159 -826.33105 0 600 -826.33109 -826.33109 -24.817652 -77.994676 -19.598188 23.139907 -826.33109 0 700 -828.13145 -828.13145 -1326.5125 -352.49151 -239.66083 -3387.3851 -828.13145 0 800 -828.60424 -828.60424 801.65886 -2552.1664 -192.99093 5150.134 -828.60424 0 900 -828.98787 -828.98787 944.33826 157.6738 -305.80608 2981.1471 -828.98787 0 1000 -829.06873 -829.06873 403.1089 32.166476 776.8928 400.26744 -829.06873 0 1100 -829.19605 -829.19605 1821.992 696.66495 2661.6482 2107.663 -829.19605 0 1200 -829.27797 -829.27797 -133.77171 -53.788399 -235.61623 -111.91049 -829.27797 0 1300 -829.32229 -829.32229 -107.82529 489.8347 -1021.9882 208.67768 -829.32229 0 1400 -829.32698 -829.32698 -356.42945 -654.01248 -101.71354 -313.56232 -829.32698 0 1500 -829.33039 -829.33039 -3.8226587 21.280047 26.805612 -59.553634 -829.33039 0 1600 -829.33787 -829.33787 -31.595454 49.886329 -145.57679 0.90409405 -829.33787 0 1700 -829.33831 -829.33831 15.218267 34.3072 -10.562838 21.91044 -829.33831 0 1800 -829.33836 -829.33836 12.916702 -6.8075721 35.343043 10.214636 -829.33836 0 1900 -829.33838 -829.33838 -7.5884567 -11.874447 -6.1869021 -4.704021 -829.33838 0 2000 -829.33839 -829.33839 18.767272 24.601049 1.23919 30.461577 -829.33839 0 2100 -829.3384 -829.3384 -7.0036794 13.135881 -36.762936 2.616017 -829.3384 0 2200 -829.33843 -829.33843 -0.37291769 -4.2799944 8.3632466 -5.2020053 -829.33843 0 2300 -829.33843 -829.33843 2.4252017 1.0976109 7.1524876 -0.97449326 -829.33843 0 2400 -829.33843 -829.33843 0.6596643 1.4123226 -0.63128552 1.1979558 -829.33843 0 2500 -829.33843 -829.33843 -0.32312668 -0.2172632 -0.8531156 0.10099878 -829.33843 0 2600 -829.33843 -829.33843 -0.094174103 -0.060914099 -0.061943834 -0.15966438 -829.33843 0 2700 -829.33843 -829.33843 -0.07119375 -0.10063699 0.017011747 -0.129956 -829.33843 0 2800 -829.33843 -829.33843 0.086474213 0.14944535 0.0076859908 0.1022913 -829.33843 0 2900 -829.33843 -829.33843 0.0033706582 0.0090842792 0.0025087618 -0.0014810664 -829.33843 0 2986 -829.33843 -829.33843 -0.0013846634 -0.0046434353 -0.01745937 0.017948815 -829.33843 0 Loop time of 5.19558 on 1 procs for 2986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -813.677615857 -829.338426942 -829.338426942 Force two-norm initial, final = 251.844 3.795e-05 Force max component initial, final = 231.159 2.10391e-05 Final line search alpha, max atom move = 1 2.10391e-05 Iterations, force evaluations = 2986 5965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2892 | 3.2892 | 3.2892 | 0.0 | 63.31 Neigh | 1.3325 | 1.3325 | 1.3325 | 0.0 | 25.65 Comm | 0.2074 | 0.2074 | 0.2074 | 0.0 | 3.99 Output | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3659 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57043 ave 57043 max 57043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57043 Ave neighs/atom = 491.75 Neighbor list builds = 1479 Dangerous builds = 932 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 : 2986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2986 -813.58531 -813.58531 62131.405 12959.146 -22295.857 195730.92 -813.58531 0 3000 -825.08396 -825.08396 9502.8474 24460.076 -10866.274 14914.74 -825.08396 0 3100 -825.97254 -825.97254 119.245 -885.24013 2510.4531 -1267.478 -825.97254 0 3200 -826.07708 -826.07708 -508.97495 -1348.2778 747.08264 -925.72965 -826.07708 0 3300 -827.93584 -827.93584 -1581.9157 -2178.7882 2663.0682 -5230.0271 -827.93584 0 3400 -828.92959 -828.92959 -3146.8426 -1591.2544 -3937.1208 -3912.1526 -828.92959 0 3500 -829.27915 -829.27915 -228.07934 -377.08032 90.221899 -397.37961 -829.27915 0 3600 -829.42584 -829.42584 -288.66267 140.47751 390.51064 -1396.9762 -829.42584 0 3700 -829.47718 -829.47718 -138.0113 209.72039 -193.5514 -430.20289 -829.47718 0 3800 -829.49735 -829.49735 -50.999997 -43.498323 -19.222725 -90.278943 -829.49735 0 3900 -829.51502 -829.51502 115.97951 -27.033759 286.69478 88.277502 -829.51502 0 4000 -829.52029 -829.52029 -44.63261 -88.643621 -103.28404 58.029828 -829.52029 0 4100 -829.52435 -829.52435 89.453806 160.18312 -46.760384 154.93868 -829.52435 0 4200 -829.5253 -829.5253 70.754171 109.19971 35.186206 67.876598 -829.5253 0 4300 -829.52555 -829.52555 -49.03807 30.224841 -65.374481 -111.96457 -829.52555 0 4400 -829.52569 -829.52569 -5.0950033 -14.911728 2.7663435 -3.1396258 -829.52569 0 4500 -829.52572 -829.52572 -7.379084 29.337859 -27.881811 -23.5933 -829.52572 0 4600 -829.52574 -829.52574 4.2633402 6.9625795 4.3862499 1.4411911 -829.52574 0 4700 -829.52575 -829.52575 4.5793476 5.0051456 -3.2708429 12.00374 -829.52575 0 4800 -829.52575 -829.52575 0.37688571 3.9825717 -0.24276027 -2.6091543 -829.52575 0 4900 -829.52575 -829.52575 -0.60519828 12.605061 -19.240056 4.8193995 -829.52575 0 5000 -829.52576 -829.52576 -11.655798 11.687001 -6.6907844 -39.963612 -829.52576 0 5100 -829.52576 -829.52576 -0.66894273 -0.54320252 -0.67250458 -0.7911211 -829.52576 0 5200 -829.52576 -829.52576 0.23844411 0.93102368 0.22462125 -0.4403126 -829.52576 0 5300 -829.52576 -829.52576 0.34435073 0.049648058 -0.68795494 1.6713591 -829.52576 0 5400 -829.52576 -829.52576 -0.10170794 -0.16386641 -0.25031532 0.10905791 -829.52576 0 5500 -829.52576 -829.52576 0.21180122 0.082361534 0.31486556 0.23817657 -829.52576 0 5600 -829.52576 -829.52576 0.24045943 0.37044825 0.097787882 0.25314216 -829.52576 0 5700 -829.52576 -829.52576 0.047454194 0.11386074 0.11486655 -0.086364706 -829.52576 0 5800 -829.52576 -829.52576 -0.0010712829 0.003553618 0.0054941746 -0.012261641 -829.52576 0 5900 -829.52576 -829.52576 -0.0043366246 -0.0026379223 -0.0061938085 -0.0041781431 -829.52576 0 6000 -829.52576 -829.52576 0.00031237708 -0.0034005773 0.0056608888 -0.0013231802 -829.52576 0 6100 -829.52576 -829.52576 1.1073571e-07 4.9792596e-05 7.7103229e-06 -5.7170712e-05 -829.52576 0 6200 -829.52576 -829.52576 0.00013516613 0.00013003935 0.00013621954 0.00013923952 -829.52576 0 6300 -829.52576 -829.52576 5.1004501e-08 -5.8294919e-08 2.4583561e-07 -3.4527185e-08 -829.52576 0 6400 -829.52576 -829.52576 5.322118e-08 1.2366859e-07 -1.4412433e-07 1.8011928e-07 -829.52576 0 6500 -829.52576 -829.52576 1.1513386e-08 1.5677712e-08 1.0645743e-08 8.2167021e-09 -829.52576 0 6600 -829.52576 -829.52576 5.2842402e-08 5.9590783e-08 3.2181442e-08 6.675498e-08 -829.52576 0 6656 -829.52576 -829.52576 2.0328611e-08 1.1542365e-08 -1.0968423e-08 6.0411893e-08 -829.52576 0 Loop time of 5.86764 on 1 procs for 3670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -813.585305686 -829.525761753 -829.525761753 Force two-norm initial, final = 251.418 7.39344e-11 Force max component initial, final = 229.461 7.08232e-11 Final line search alpha, max atom move = 1 7.08232e-11 Iterations, force evaluations = 3670 7335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1199 | 4.1199 | 4.1199 | 0.0 | 70.21 Neigh | 1.0745 | 1.0745 | 1.0745 | 0.0 | 18.31 Comm | 0.22399 | 0.22399 | 0.22399 | 0.0 | 3.82 Output | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4484 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1197 Dangerous builds = 727 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6656 -827.62013 -827.62013 8259.3426 -9620.6228 13020.509 21378.141 -827.62013 0 6700 -828.04489 -828.04489 -441.7858 -167.87462 -318.63448 -838.8483 -828.04489 0 6800 -828.0643 -828.0643 -55.960153 -71.33848 -59.911885 -36.630093 -828.0643 0 6900 -828.06526 -828.06526 -1.8834838 -21.069606 3.4077777 12.011377 -828.06526 0 7000 -828.06532 -828.06532 -0.67623273 4.1542689 1.8187787 -8.0017457 -828.06532 0 7100 -828.06532 -828.06532 0.047370014 0.88407678 -0.47765021 -0.26431652 -828.06532 0 7200 -828.06532 -828.06532 0.19772329 0.14921727 0.27106788 0.17288471 -828.06532 0 7300 -828.06532 -828.06532 -0.17934833 -0.13012466 -0.41241387 0.0044935321 -828.06532 0 7400 -828.06532 -828.06532 0.00012942268 -0.00047901511 0.0038946005 -0.0030273174 -828.06532 0 7500 -828.06532 -828.06532 -6.127578e-07 -2.8052041e-06 -1.0938118e-06 2.0607425e-06 -828.06532 0 7595 -828.06532 -828.06532 -2.0767036e-09 7.7628537e-09 -1.7554672e-08 3.5617078e-09 -828.06532 0 Loop time of 1.43994 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -827.620126247 -828.065315666 -828.065315666 Force two-norm initial, final = 32.3316 4.25682e-11 Force max component initial, final = 25.0592 2.05852e-11 Final line search alpha, max atom move = 1 2.05852e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 72.83 Neigh | 0.19176 | 0.19176 | 0.19176 | 0.0 | 13.32 Comm | 0.052161 | 0.052161 | 0.052161 | 0.0 | 3.62 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.06 Other | | 0.1463 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 214 Dangerous builds = 135 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7595 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7595 -828.06472 -828.06472 3.0314808 -2.1476253 3.2370281 8.0050395 -828.06472 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 7595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7595 -828.06472 -828.06472 3.0314808 -2.1476253 3.2370281 8.0050395 -828.06472 0 7600 -828.06472 -828.06472 -3.3807586 -4.3214022 0.76120778 -6.5820813 -828.06472 0 7700 -828.06472 -828.06472 -0.00068271628 -0.00014361776 0.00076501948 -0.0026695505 -828.06472 0 7800 -828.06472 -828.06472 -1.7143866e-05 4.3751566e-05 -2.1444555e-05 -7.3738609e-05 -828.06472 0 7899 -828.06472 -828.06472 1.2133043e-06 3.0236209e-06 7.3775959e-07 -1.2146746e-07 -828.06472 0 Loop time of 0.391759 on 1 procs for 304 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 = -828.064723375 -828.064723463 -828.064723463 Force two-norm initial, final = 0.010847 3.7644e-09 Force max component initial, final = 0.00939455 3.54846e-09 Final line search alpha, max atom move = 1 3.54846e-09 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33957 | 0.33957 | 0.33957 | 0.0 | 86.68 Neigh | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.46 Comm | 0.013397 | 0.013397 | 0.013397 | 0.0 | 3.42 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.07 Other | | 0.03668 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7899 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7899 -828.06462 -828.06462 0.85377486 -0.66471424 0.99382516 2.2322137 -828.06462 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 7899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7899 -828.06462 -828.06462 0.85377486 -0.66471424 0.99382516 2.2322137 -828.06462 0 7900 -828.06462 -828.06462 -0.5590049 -0.86054396 -0.39522582 -0.42124492 -828.06462 0 8000 -828.06462 -828.06462 -0.002149194 0.0066241995 -0.006458693 -0.0066130884 -828.06462 0 8100 -828.06462 -828.06462 -6.588339e-05 -0.0003306118 3.1067955e-05 0.00010189368 -828.06462 0 8200 -828.06462 -828.06462 -2.4984938e-06 -2.7063086e-06 -9.1883387e-07 -3.8703389e-06 -828.06462 0 8295 -828.06462 -828.06462 3.9069449e-08 8.5108867e-08 -6.9936187e-08 1.0203567e-07 -828.06462 0 Loop time of 0.50842 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.064624649 -828.064624657 -828.064624657 Force two-norm initial, final = 0.00311799 1.86494e-10 Force max component initial, final = 0.00261968 1.19747e-10 Final line search alpha, max atom move = 1 1.19747e-10 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44281 | 0.44281 | 0.44281 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 3.41 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.07 Other | | 0.04783 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8295 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8295 -828.06502 -828.06502 -1.3239208 0.81776854 -1.2489674 -3.5405634 -828.06502 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 8295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8295 -828.06502 -828.06502 -1.3239208 0.81776854 -1.2489674 -3.5405634 -828.06502 0 8300 -828.06502 -828.06502 0.18251168 0.46662169 1.0429168 -0.96200347 -828.06502 0 8400 -828.06502 -828.06502 0.025698607 0.020242211 0.038460771 0.018392838 -828.06502 0 8500 -828.06502 -828.06502 9.3239329e-05 6.4161899e-05 0.00012710457 8.8451522e-05 -828.06502 0 8600 -828.06502 -828.06502 6.0703286e-05 6.1399454e-05 7.7375932e-05 4.3334473e-05 -828.06502 0 8700 -828.06502 -828.06502 -6.965537e-08 -1.7175283e-07 -7.4198692e-07 7.0477364e-07 -828.06502 0 8749 -828.06502 -828.06502 -2.8194478e-07 -3.0236268e-07 -3.7419256e-07 -1.6927908e-07 -828.06502 0 Loop time of 0.586084 on 1 procs for 454 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 = -828.065019295 -828.065019309 -828.065019309 Force two-norm initial, final = 0.00463044 6.02086e-10 Force max component initial, final = 0.00415514 4.39145e-10 Final line search alpha, max atom move = 1 4.39145e-10 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51116 | 0.51116 | 0.51116 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019766 | 0.019766 | 0.019766 | 0.0 | 3.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.07 Other | | 0.05466 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8749 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8749 -828.06476 -828.06476 0.9342226 -0.59423923 0.90489609 2.4920109 -828.06476 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 8749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8749 -828.06476 -828.06476 0.9342226 -0.59423923 0.90489609 2.4920109 -828.06476 0 8800 -828.06476 -828.06476 -0.018988987 -0.12972743 -0.046634858 0.11939532 -828.06476 0 8900 -828.06476 -828.06476 -0.00037925838 -0.0004496411 -0.00034041342 -0.00034772063 -828.06476 0 9000 -828.06476 -828.06476 -5.9445887e-07 1.0944454e-07 2.4638833e-06 -4.3567045e-06 -828.06476 0 9087 -828.06476 -828.06476 1.8738829e-08 1.5823774e-07 -6.3346991e-08 -3.8674267e-08 -828.06476 0 Loop time of 0.437856 on 1 procs for 338 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 = -828.064760295 -828.064760301 -828.064760301 Force two-norm initial, final = 0.00328141 2.19567e-10 Force max component initial, final = 0.00292457 1.85705e-10 Final line search alpha, max atom move = 1 1.85705e-10 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38181 | 0.38181 | 0.38181 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014745 | 0.014745 | 0.014745 | 0.0 | 3.37 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.01 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.07 Other | | 0.04093 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9087 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9087 -828.06462 -828.06462 0.38977848 -0.22359544 0.34416212 1.0487687 -828.06462 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 9087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9087 -828.06462 -828.06462 0.38977848 -0.22359544 0.34416212 1.0487687 -828.06462 0 9100 -828.06462 -828.06462 -0.0030327701 0.10468646 -0.045589044 -0.068195731 -828.06462 0 9200 -828.06462 -828.06462 -0.00061459713 0.00017433215 -0.0003984311 -0.0016196924 -828.06462 0 9300 -828.06462 -828.06462 -1.795928e-07 -5.6230803e-06 5.2284874e-06 -1.4418546e-07 -828.06462 0 9400 -828.06462 -828.06462 -5.5836392e-08 -5.3483875e-08 -6.5329975e-08 -4.8695327e-08 -828.06462 0 9419 -828.06462 -828.06462 -4.8830659e-08 3.6178506e-08 -1.079674e-07 -7.470308e-08 -828.06462 0 Loop time of 0.428582 on 1 procs for 332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.064624656 -828.064624657 -828.064624657 Force two-norm initial, final = 0.0013505 1.62217e-10 Force max component initial, final = 0.00123081 1.26708e-10 Final line search alpha, max atom move = 1 1.26708e-10 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3738 | 0.3738 | 0.3738 | 0.0 | 87.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014433 | 0.014433 | 0.014433 | 0.0 | 3.37 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.06 Other | | 0.04 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9419 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9419 -828.06461 -828.06461 -0.15465934 0.14702753 -0.21653782 -0.39446773 -828.06461 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 9419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9419 -828.06461 -828.06461 -0.15465934 0.14702753 -0.21653782 -0.39446773 -828.06461 0 9500 -828.06461 -828.06461 0.00010050991 0.000508382 -0.0010153469 0.00080849466 -828.06461 0 9600 -828.06461 -828.06461 4.1973974e-07 -1.8560014e-06 6.3931559e-07 2.475905e-06 -828.06461 0 9639 -828.06461 -828.06461 -1.2174335e-07 -2.5620015e-07 -1.0460097e-06 9.3697982e-07 -828.06461 0 Loop time of 0.282534 on 1 procs for 220 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 = -828.064612379 -828.064612379 -828.064612379 Force two-norm initial, final = 0.00059882 1.69211e-09 Force max component initial, final = 0.00046294 1.22758e-09 Final line search alpha, max atom move = 1 1.22758e-09 Iterations, force evaluations = 220 440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24608 | 0.24608 | 0.24608 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095356 | 0.0095356 | 0.0095356 | 0.0 | 3.38 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.02 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.07 Other | | 0.02667 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9639 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9639 -828.06472 -828.06472 -0.69905316 0.5176455 -0.77721064 -1.8375943 -828.06472 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 9639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9639 -828.06472 -828.06472 -0.69905316 0.5176455 -0.77721064 -1.8375943 -828.06472 0 9700 -828.06472 -828.06472 0.0024662 0.0037678801 0.0021829053 0.0014478145 -828.06472 0 9708 -828.06472 -828.06472 0.0032901634 0.0053027348 0.00021117082 0.0043565847 -828.06472 0 Loop time of 0.090096 on 1 procs for 69 steps with 116 atoms 102.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.064723458 -828.064723463 -828.064723463 Force two-norm initial, final = 0.00252408 9.84193e-06 Force max component initial, final = 0.00215656 6.22318e-06 Final line search alpha, max atom move = 1 6.22318e-06 Iterations, force evaluations = 69 138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078687 | 0.078687 | 0.078687 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029988 | 0.0029988 | 0.0029988 | 0.0 | 3.33 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.07 Other | | 0.008326 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9708 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9708 -828.06465 -828.06465 0.42088387 -0.29986427 0.4589256 1.1035903 -828.06465 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 9708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9708 -828.06465 -828.06465 0.42088387 -0.29986427 0.4589256 1.1035903 -828.06465 0 9800 -828.06465 -828.06465 -0.00018935872 -0.00061132836 -3.662925e-05 7.9881458e-05 -828.06465 0 9900 -828.06465 -828.06465 8.4009415e-08 3.8978609e-07 -2.5954831e-07 1.2179047e-07 -828.06465 0 9998 -828.06465 -828.06465 2.8960681e-08 5.4783454e-08 1.4536945e-08 1.7561644e-08 -828.06465 0 Loop time of 0.371532 on 1 procs for 290 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 = -828.0646525 -828.064652502 -828.064652502 Force two-norm initial, final = 0.00150642 7.97411e-11 Force max component initial, final = 0.00129515 6.42928e-11 Final line search alpha, max atom move = 1 6.42928e-11 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32356 | 0.32356 | 0.32356 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012774 | 0.012774 | 0.012774 | 0.0 | 3.44 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.07 Other | | 0.03492 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9998 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9998 -828.06461 -828.06461 0.28149227 -0.21250312 0.31853561 0.73844431 -828.06461 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 9998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9998 -828.06461 -828.06461 0.28149227 -0.21250312 0.31853561 0.73844431 -828.06461 0 10000 -828.06461 -828.06461 0.074322434 0.20610897 0.088183153 -0.07132482 -828.06461 0 10100 -828.06461 -828.06461 -0.00038042185 -0.00012358586 -0.00070154725 -0.00031613243 -828.06461 0 10200 -828.06461 -828.06461 -4.8952071e-07 -6.0399019e-06 -2.3445959e-06 6.9159357e-06 -828.06461 0 10300 -828.06461 -828.06461 -2.867847e-08 -2.9537687e-08 -2.724193e-08 -2.9255794e-08 -828.06461 0 10399 -828.06461 -828.06461 6.7701352e-09 9.4097352e-09 4.480265e-09 6.4204054e-09 -828.06461 0 Loop time of 0.515027 on 1 procs for 401 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 = -828.064612379 -828.064612379 -828.064612379 Force two-norm initial, final = 0.0010207 1.70448e-11 Force max component initial, final = 0.000866624 1.10431e-11 Final line search alpha, max atom move = 1 1.10431e-11 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44877 | 0.44877 | 0.44877 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 3.40 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.07 Other | | 0.04833 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10399 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10399 -828.0646 -828.0646 0.14538579 -0.11984329 0.17835863 0.37764203 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 10399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10399 -828.0646 -828.0646 0.14538579 -0.11984329 0.17835863 0.37764203 -828.0646 0 10400 -828.0646 -828.0646 -0.096685966 -0.14892591 -0.066194669 -0.074937318 -828.0646 0 10500 -828.0646 -828.0646 -0.00037476811 -0.00036161246 -0.0003398963 -0.00042279557 -828.0646 0 10600 -828.0646 -828.0646 1.3760248e-07 3.5992871e-07 -3.4568264e-08 8.7446997e-08 -828.0646 0 10680 -828.0646 -828.0646 3.6068774e-08 4.1337727e-08 -1.4127389e-09 6.8281334e-08 -828.0646 0 Loop time of 0.360392 on 1 procs for 281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.064603097 -828.064603098 -828.064603098 Force two-norm initial, final = 0.000538699 9.49237e-11 Force max component initial, final = 0.000443193 8.01336e-11 Final line search alpha, max atom move = 1 8.01336e-11 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31401 | 0.31401 | 0.31401 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012233 | 0.012233 | 0.012233 | 0.0 | 3.39 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.01 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.08 Other | | 0.03381 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10680 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10680 -828.06462 -828.06462 0.0092767128 -0.027186383 0.038183116 0.016833405 -828.06462 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 10680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10680 -828.06462 -828.06462 0.0092767128 -0.027186383 0.038183116 0.016833405 -828.06462 0 10700 -828.06462 -828.06462 4.1185131e-05 0.00032227784 0.00013727197 -0.00033599441 -828.06462 0 10800 -828.06462 -828.06462 7.4065055e-07 7.6799647e-07 6.6912728e-07 7.848279e-07 -828.06462 0 10801 -828.06462 -828.06462 -7.9480954e-08 2.0345071e-06 -1.7104867e-06 -5.6246326e-07 -828.06462 0 Loop time of 0.155223 on 1 procs for 121 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 = -828.064624657 -828.064624657 -828.064624657 Force two-norm initial, final = 7.7151e-05 3.21168e-09 Force max component initial, final = 4.4811e-05 2.38766e-09 Final line search alpha, max atom move = 1 2.38766e-09 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13521 | 0.13521 | 0.13521 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052586 | 0.0052586 | 0.0052586 | 0.0 | 3.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.07 Other | | 0.0146 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10801 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10801 -828.06461 -828.06461 0.012375286 0.0020132933 -0.0015714175 0.036683984 -828.06461 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 10801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10801 -828.06461 -828.06461 0.012375286 0.0020132933 -0.0015714175 0.036683984 -828.06461 0 10900 -828.06461 -828.06461 8.4675977e-07 1.4834076e-05 -1.1716247e-05 -5.7755039e-07 -828.06461 0 11000 -828.06461 -828.06461 -5.6784278e-08 -2.4993835e-08 -7.2961871e-08 -7.2397129e-08 -828.06461 0 11045 -828.06461 -828.06461 -1.598564e-08 -6.0396501e-09 -1.8433671e-08 -2.3483598e-08 -828.06461 0 Loop time of 0.31281 on 1 procs for 244 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 = -828.064610022 -828.064610022 -828.064610022 Force two-norm initial, final = 4.4503e-05 4.30787e-11 Force max component initial, final = 4.30516e-05 2.75599e-11 Final line search alpha, max atom move = 1 2.75599e-11 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27254 | 0.27254 | 0.27254 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010653 | 0.010653 | 0.010653 | 0.0 | 3.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.07 Other | | 0.02936 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11045 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11045 -828.0646 -828.0646 -0.021651899 0.025175063 -0.036613206 -0.053517555 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 11045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11045 -828.0646 -828.0646 -0.021651899 0.025175063 -0.036613206 -0.053517555 -828.0646 0 11100 -828.0646 -828.0646 -2.1551697e-05 -0.00057782175 0.00061304997 -9.9883308e-05 -828.0646 0 11200 -828.0646 -828.0646 6.1038776e-08 7.8936588e-08 6.4986871e-08 3.9192868e-08 -828.0646 0 11300 -828.0646 -828.0646 -2.9900979e-08 -2.5584304e-08 -4.4796671e-08 -1.9321961e-08 -828.0646 0 11345 -828.0646 -828.0646 -8.2836882e-09 -6.2879488e-09 -1.7846316e-08 -7.1680038e-10 -828.0646 0 Loop time of 0.38652 on 1 procs for 300 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 = -828.064603098 -828.064603098 -828.064603098 Force two-norm initial, final = 9.10966e-05 2.42671e-11 Force max component initial, final = 6.28071e-05 2.09441e-11 Final line search alpha, max atom move = 1 2.09441e-11 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33658 | 0.33658 | 0.33658 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 3.38 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.07 Other | | 0.03652 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11345 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11345 -828.0646 -828.0646 -0.055678777 0.048338963 -0.071656534 -0.14371876 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 11345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11345 -828.0646 -828.0646 -0.055678777 0.048338963 -0.071656534 -0.14371876 -828.0646 0 11400 -828.0646 -828.0646 0.00017532324 0.0017376979 0.0016452133 -0.0028569415 -828.0646 0 11449 -828.0646 -828.0646 -5.5770256e-06 0.00015138681 -0.0001599696 -8.1482896e-06 -828.0646 0 Loop time of 0.133468 on 1 procs for 104 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 = -828.064603883 -828.064603883 -828.064603883 Force two-norm initial, final = 0.000209352 2.63286e-07 Force max component initial, final = 0.000168665 1.87737e-07 Final line search alpha, max atom move = 1 1.87737e-07 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11631 | 0.11631 | 0.11631 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045159 | 0.0045159 | 0.0045159 | 0.0 | 3.38 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.07 Other | | 0.01253 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11449 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11449 -828.0646 -828.0646 0.032087326 -0.026913724 0.040048934 0.083126769 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 11449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11449 -828.0646 -828.0646 0.032087326 -0.026913724 0.040048934 0.083126769 -828.0646 0 11486 -828.0646 -828.0646 0.00017631369 0.0011753605 0.00068006393 -0.0013264833 -828.0646 0 Loop time of 0.0479901 on 1 procs for 37 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.064602527 -828.064602527 -828.064602527 Force two-norm initial, final = 0.000119534 2.52482e-06 Force max component initial, final = 9.75559e-05 1.55673e-06 Final line search alpha, max atom move = 1 1.55673e-06 Iterations, force evaluations = 37 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041845 | 0.041845 | 0.041845 | 0.0 | 87.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.06 Other | | 0.004478 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11486 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11486 -828.0646 -828.0646 0.023762484 -0.02009871 0.032128068 0.059258094 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11486 -828.0646 -828.0646 0.023762484 -0.02009871 0.032128068 0.059258094 -828.0646 0 11500 -828.0646 -828.0646 -0.00068353842 -0.010137407 0.0021172097 0.0059695824 -828.0646 0 11600 -828.0646 -828.0646 -1.2139534e-06 -1.5538466e-06 -9.8615221e-07 -1.1018613e-06 -828.0646 0 11700 -828.0646 -828.0646 -1.0816726e-08 2.5692338e-08 -5.735895e-08 -7.8356468e-10 -828.0646 0 11710 -828.0646 -828.0646 -1.2814496e-08 -1.4559165e-08 -4.0876856e-08 1.6992533e-08 -828.0646 0 Loop time of 0.287285 on 1 procs for 224 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 = -828.064603098 -828.064603098 -828.064603098 Force two-norm initial, final = 8.84794e-05 5.8396e-11 Force max component initial, final = 6.95441e-05 4.79723e-11 Final line search alpha, max atom move = 1 4.79723e-11 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2502 | 0.2502 | 0.2502 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097785 | 0.0097785 | 0.0097785 | 0.0 | 3.40 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.07 Other | | 0.02705 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11710 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11710 -828.0646 -828.0646 -0.010729727 0.0099131245 -0.014628895 -0.02747341 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 11710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11710 -828.0646 -828.0646 -0.010729727 0.0099131245 -0.014628895 -0.02747341 -828.0646 0 11750 -828.0646 -828.0646 2.486348e-05 3.7456904e-05 4.608297e-05 -8.9494347e-06 -828.0646 0 Loop time of 0.0518069 on 1 procs for 40 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 = -828.064602571 -828.064602571 -828.064602571 Force two-norm initial, final = 4.11413e-05 2.31128e-07 Force max component initial, final = 3.22423e-05 8.00252e-08 Final line search alpha, max atom move = 1 8.00252e-08 Iterations, force evaluations = 40 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04515 | 0.04515 | 0.04515 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.08 Other | | 0.004844 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11750 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11750 -828.0646 -828.0646 -0.012831532 0.011398347 -0.016772987 -0.033119956 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 11750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11750 -828.0646 -828.0646 -0.012831532 0.011398347 -0.016772987 -0.033119956 -828.0646 0 11800 -828.0646 -828.0646 -0.00014881829 -0.00026421416 -0.0001049375 -7.7303212e-05 -828.0646 0 11866 -828.0646 -828.0646 -8.035391e-08 -3.7633091e-08 -5.3617738e-07 3.3274874e-07 -828.0646 0 Loop time of 0.149362 on 1 procs for 116 steps with 116 atoms 101.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.064602527 -828.064602527 -828.064602527 Force two-norm initial, final = 4.85974e-05 8.06889e-10 Force max component initial, final = 3.88689e-05 6.29247e-10 Final line search alpha, max atom move = 1 6.29247e-10 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13019 | 0.13019 | 0.13019 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050621 | 0.0050621 | 0.0050621 | 0.0 | 3.39 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.07 Other | | 0.01399 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11866 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11866 -828.0646 -828.0646 -0.014983151 0.012808606 -0.019009821 -0.038748239 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 11866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11866 -828.0646 -828.0646 -0.014983151 0.012808606 -0.019009821 -0.038748239 -828.0646 0 11900 -828.0646 -828.0646 -4.0979332e-06 9.4973257e-05 -5.8650728e-05 -4.8616328e-05 -828.0646 0 12000 -828.0646 -828.0646 5.0114357e-09 2.4216693e-08 -8.6003473e-09 -5.8203863e-10 -828.0646 0 12020 -828.0646 -828.0646 3.0985224e-08 4.6218269e-08 4.2841444e-09 4.245326e-08 -828.0646 0 Loop time of 0.199018 on 1 procs for 154 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 = -828.064602964 -828.064602964 -828.064602964 Force two-norm initial, final = 5.60824e-05 8.50727e-11 Force max component initial, final = 4.54742e-05 5.42408e-11 Final line search alpha, max atom move = 1 5.42408e-11 Iterations, force evaluations = 154 308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17334 | 0.17334 | 0.17334 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067871 | 0.0067871 | 0.0067871 | 0.0 | 3.41 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.07 Other | | 0.01871 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12020 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12020 -828.0646 -828.0646 0.0077574116 -0.0065852527 0.0097784379 0.02007905 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 12020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12020 -828.0646 -828.0646 0.0077574116 -0.0065852527 0.0097784379 0.02007905 -828.0646 0 12100 -828.0646 -828.0646 -2.0342341e-08 -3.9271478e-08 -8.8921412e-10 -2.0866331e-08 -828.0646 0 12133 -828.0646 -828.0646 -2.341929e-07 -3.0568059e-07 -1.8619664e-07 -2.1070148e-07 -828.0646 0 Loop time of 0.14534 on 1 procs for 113 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 = -828.064602685 -828.064602685 -828.064602685 Force two-norm initial, final = 2.89781e-05 5.4191e-10 Force max component initial, final = 2.35644e-05 3.58741e-10 Final line search alpha, max atom move = 1 3.58741e-10 Iterations, force evaluations = 113 226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12663 | 0.12663 | 0.12663 | 0.0 | 87.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049658 | 0.0049658 | 0.0049658 | 0.0 | 3.42 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.03 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.08 Other | | 0.01359 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12133 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12133 -828.0646 -828.0646 0.0072254773 -0.0062236651 0.0092306924 0.018669404 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 12133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12133 -828.0646 -828.0646 0.0072254773 -0.0062236651 0.0092306924 0.018669404 -828.0646 0 12200 -828.0646 -828.0646 -1.8263722e-05 -3.6381261e-05 9.3728246e-05 -0.00011213815 -828.0646 0 12300 -828.0646 -828.0646 -2.3947115e-08 -7.7735628e-08 -2.7410599e-08 3.3304882e-08 -828.0646 0 12301 -828.0646 -828.0646 6.3094245e-08 1.3016204e-07 4.7403563e-08 1.1717135e-08 -828.0646 0 Loop time of 0.215484 on 1 procs for 168 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 = -828.064602527 -828.064602527 -828.064602527 Force two-norm initial, final = 2.71047e-05 2.04665e-10 Force max component initial, final = 2.191e-05 1.52756e-10 Final line search alpha, max atom move = 1 1.52756e-10 Iterations, force evaluations = 168 336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18773 | 0.18773 | 0.18773 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073037 | 0.0073037 | 0.0073037 | 0.0 | 3.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.07 Other | | 0.02026 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12301 -828.0646 -828.0646 0.0066941047 -0.0058612903 0.0086833712 0.017260233 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 12301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12301 -828.0646 -828.0646 0.0066941047 -0.0058612903 0.0086833712 0.017260233 -828.0646 0 12400 -828.0646 -828.0646 1.0368214e-06 1.2692991e-06 8.7415146e-07 9.6701362e-07 -828.0646 0 12407 -828.0646 -828.0646 6.0526837e-08 1.942432e-08 1.3118427e-07 3.0971916e-08 -828.0646 0 Loop time of 0.135926 on 1 procs for 106 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 = -828.064602489 -828.064602489 -828.064602489 Force two-norm initial, final = 2.5234e-05 2.73816e-10 Force max component initial, final = 2.02563e-05 1.53955e-10 Final line search alpha, max atom move = 1 1.53955e-10 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11838 | 0.11838 | 0.11838 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046248 | 0.0046248 | 0.0046248 | 0.0 | 3.40 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.07 Other | | 0.01281 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12407 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12407 -828.0646 -828.0646 0.0061624315 -0.0054994621 0.0081358998 0.015850857 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 12407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12407 -828.0646 -828.0646 0.0061624315 -0.0054994621 0.0081358998 0.015850857 -828.0646 0 12500 -828.0646 -828.0646 -8.1445455e-08 -4.4073214e-08 -9.6287945e-08 -1.0397521e-07 -828.0646 0 12599 -828.0646 -828.0646 2.1865435e-07 1.7955918e-07 5.7128856e-07 -9.4884696e-08 -828.0646 0 Loop time of 0.246613 on 1 procs for 192 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 = -828.064602571 -828.064602571 -828.064602571 Force two-norm initial, final = 2.3366e-05 7.18606e-10 Force max component initial, final = 1.86023e-05 6.70453e-10 Final line search alpha, max atom move = 1 6.70453e-10 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21439 | 0.21439 | 0.21439 | 0.0 | 86.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088875 | 0.0088875 | 0.0088875 | 0.0 | 3.60 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.06 Other | | 0.02316 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12599 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12599 -828.0646 -828.0646 -0.003014506 0.0027046766 -0.0039988663 -0.0077493284 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 12599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12599 -828.0646 -828.0646 -0.003014506 0.0027046766 -0.0039988663 -0.0077493284 -828.0646 0 12600 -828.0646 -828.0646 0.0021640056 0.0031743029 0.0014552814 0.0018624323 -828.0646 0 12678 -828.0646 -828.0646 -9.1072005e-08 -6.3562364e-07 4.4688814e-07 -8.4480511e-08 -828.0646 0 Loop time of 0.103792 on 1 procs for 79 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 = -828.064602515 -828.064602515 -828.064602515 Force two-norm initial, final = 1.14496e-05 1.78611e-09 Force max component initial, final = 9.09446e-06 7.45955e-10 Final line search alpha, max atom move = 1 7.45955e-10 Iterations, force evaluations = 79 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090397 | 0.090397 | 0.090397 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0035291 | 0.0035291 | 0.0035291 | 0.0 | 3.40 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 7.3433e-05 | 7.3433e-05 | 7.3433e-05 | 0.0 | 0.07 Other | | 0.009776 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12678 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12678 -828.0646 -828.0646 -0.0031477333 0.0027943462 -0.004135879 -0.0081016671 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 12678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12678 -828.0646 -828.0646 -0.0031477333 0.0027943462 -0.004135879 -0.0081016671 -828.0646 0 12700 -828.0646 -828.0646 -4.3874904e-06 -3.7415528e-06 9.5899836e-08 -9.5168182e-06 -828.0646 0 12800 -828.0646 -828.0646 -6.9991516e-07 -1.4289704e-06 1.2251531e-07 -7.9329036e-07 -828.0646 0 12870 -828.0646 -828.0646 1.7962209e-08 4.6655136e-08 -2.6199551e-08 3.3431041e-08 -828.0646 0 Loop time of 0.246306 on 1 procs for 192 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 = -828.064602489 -828.064602489 -828.064602489 Force two-norm initial, final = 1.19158e-05 8.92956e-11 Force max component initial, final = 9.50796e-06 5.47535e-11 Final line search alpha, max atom move = 1 5.47535e-11 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21458 | 0.21458 | 0.21458 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083888 | 0.0083888 | 0.0083888 | 0.0 | 3.41 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.06 Other | | 0.02313 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12870 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12870 -828.0646 -828.0646 -0.0032805417 0.0028855131 -0.0042732406 -0.0084538977 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 12870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12870 -828.0646 -828.0646 -0.0032805417 0.0028855131 -0.0042732406 -0.0084538977 -828.0646 0 12900 -828.0646 -828.0646 -5.1599866e-06 3.8577741e-05 -9.7295757e-05 4.3238057e-05 -828.0646 0 12956 -828.0646 -828.0646 -1.1022313e-08 -4.5945135e-08 -1.0546547e-07 1.1834366e-07 -828.0646 0 Loop time of 0.110528 on 1 procs for 86 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 = -828.064602493 -828.064602493 -828.064602493 Force two-norm initial, final = 1.23833e-05 5.70624e-10 Force max component initial, final = 9.92133e-06 1.38886e-10 Final line search alpha, max atom move = 1 1.38886e-10 Iterations, force evaluations = 86 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096312 | 0.096312 | 0.096312 | 0.0 | 87.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037699 | 0.0037699 | 0.0037699 | 0.0 | 3.41 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 7.844e-05 | 7.844e-05 | 7.844e-05 | 0.0 | 0.07 Other | | 0.01035 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12956 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12956 -828.0646 -828.0646 0.001656884 -0.0014540901 0.0021536133 0.0042711288 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 12956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12956 -828.0646 -828.0646 0.001656884 -0.0014540901 0.0021536133 0.0042711288 -828.0646 0 13000 -828.0646 -828.0646 -3.5697873e-07 -5.3492404e-05 5.9720687e-05 -7.2992192e-06 -828.0646 0 13053 -828.0646 -828.0646 -1.2418314e-08 -1.2420313e-07 1.3965913e-08 7.2982275e-08 -828.0646 0 Loop time of 0.124832 on 1 procs for 97 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 = -828.064602487 -828.064602487 -828.064602487 Force two-norm initial, final = 6.25017e-06 2.2118e-10 Force max component initial, final = 5.01251e-06 1.45762e-10 Final line search alpha, max atom move = 1 1.45762e-10 Iterations, force evaluations = 97 194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1088 | 0.1088 | 0.1088 | 0.0 | 87.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004231 | 0.004231 | 0.004231 | 0.0 | 3.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.07 Other | | 0.0117 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13053 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13053 -828.0646 -828.0646 0.0016236533 -0.0014315473 0.0021195109 0.0041829963 -828.0646 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: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 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 : 13053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13053 -828.0646 -828.0646 0.0016236533 -0.0014315473 0.0021195109 0.0041829963 -828.0646 0 13100 -828.0646 -828.0646 2.0249146e-05 5.1250216e-05 4.7199775e-05 -3.7702552e-05 -828.0646 0 13109 -828.0646 -828.0646 1.9376911e-07 4.3544383e-06 -8.7018202e-06 4.9286892e-06 -828.0646 0 Loop time of 0.072418 on 1 procs for 56 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 = -828.064602489 -828.064602489 -828.064602489 Force two-norm initial, final = 6.13339e-06 1.45008e-08 Force max component initial, final = 4.90908e-06 1.02123e-08 Final line search alpha, max atom move = 1 1.02123e-08 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063093 | 0.063093 | 0.063093 | 0.0 | 87.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024571 | 0.0024571 | 0.0024571 | 0.0 | 3.39 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.08 Other | | 0.006793 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7967 ave 7967 max 7967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59674 ave 59674 max 59674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59674 Ave neighs/atom = 514.431 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.01576 4.01576 4.01576 Created orthogonal box = (0 0 0) to (4.91828 2.83957 134.473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.55771 5.67914 6.9555 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 = 12.4057 ghost atom cutoff = 12.4057 binsize = 6.20285, bins = 1 1 22 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) = 4.451 | 4.451 | 4.451 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -813.67762 -813.67762 62449.585 -4928.8382 -4928.8382 197206.43 -813.67762 0 100 -826.21251 -826.21251 346.87041 517.43682 153.80492 369.36949 -826.21251 0 200 -826.3177 -826.3177 183.68407 6.5293897 477.20457 67.318248 -826.3177 0 300 -826.32768 -826.32768 -406.866 -25.487057 -968.15759 -226.95335 -826.32768 0 400 -826.33046 -826.33046 52.332393 -33.908115 183.39194 7.5133572 -826.33046 0 500 -826.33105 -826.33105 26.662441 60.361193 15.775971 3.850159 -826.33105 0 600 -826.33109 -826.33109 -24.817652 -77.994676 -19.598188 23.139907 -826.33109 0 700 -828.13145 -828.13145 -1326.5125 -352.49151 -239.66083 -3387.3851 -828.13145 0 800 -828.60424 -828.60424 801.65886 -2552.1664 -192.99093 5150.134 -828.60424 0 900 -828.98787 -828.98787 944.33826 157.6738 -305.80608 2981.1471 -828.98787 0 1000 -829.06873 -829.06873 403.1089 32.166476 776.8928 400.26744 -829.06873 0 1100 -829.19605 -829.19605 1821.992 696.66495 2661.6482 2107.663 -829.19605 0 1200 -829.27797 -829.27797 -133.77171 -53.788399 -235.61623 -111.91049 -829.27797 0 1300 -829.32229 -829.32229 -107.82529 489.8347 -1021.9882 208.67768 -829.32229 0 1400 -829.32698 -829.32698 -356.42945 -654.01248 -101.71354 -313.56232 -829.32698 0 1500 -829.33039 -829.33039 -3.8226587 21.280047 26.805612 -59.553634 -829.33039 0 1600 -829.33787 -829.33787 -31.595454 49.886329 -145.57679 0.90409405 -829.33787 0 1700 -829.33831 -829.33831 15.218267 34.3072 -10.562838 21.91044 -829.33831 0 1800 -829.33836 -829.33836 12.916702 -6.8075721 35.343043 10.214636 -829.33836 0 1900 -829.33838 -829.33838 -7.5884567 -11.874447 -6.1869021 -4.704021 -829.33838 0 2000 -829.33839 -829.33839 18.767272 24.601049 1.23919 30.461577 -829.33839 0 2100 -829.3384 -829.3384 -7.0036794 13.135881 -36.762936 2.616017 -829.3384 0 2200 -829.33843 -829.33843 -0.37291769 -4.2799944 8.3632466 -5.2020053 -829.33843 0 2300 -829.33843 -829.33843 2.4252017 1.0976109 7.1524876 -0.97449326 -829.33843 0 2400 -829.33843 -829.33843 0.6596643 1.4123226 -0.63128552 1.1979558 -829.33843 0 2500 -829.33843 -829.33843 -0.32312668 -0.2172632 -0.8531156 0.10099878 -829.33843 0 2600 -829.33843 -829.33843 -0.094174103 -0.060914099 -0.061943834 -0.15966438 -829.33843 0 2700 -829.33843 -829.33843 -0.07119375 -0.10063699 0.017011747 -0.129956 -829.33843 0 2800 -829.33843 -829.33843 0.086474213 0.14944535 0.0076859908 0.1022913 -829.33843 0 2900 -829.33843 -829.33843 0.0033706582 0.0090842792 0.0025087618 -0.0014810664 -829.33843 0 2986 -829.33843 -829.33843 -0.0013846634 -0.0046434353 -0.01745937 0.017948815 -829.33843 0 Loop time of 5.21647 on 1 procs for 2986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -813.677615857 -829.338426942 -829.338426942 Force two-norm initial, final = 251.844 3.795e-05 Force max component initial, final = 231.159 2.10391e-05 Final line search alpha, max atom move = 1 2.10391e-05 Iterations, force evaluations = 2986 5965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2911 | 3.2911 | 3.2911 | 0.0 | 63.09 Neigh | 1.3364 | 1.3364 | 1.3364 | 0.0 | 25.62 Comm | 0.2212 | 0.2212 | 0.2212 | 0.0 | 4.24 Output | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3672 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57043 ave 57043 max 57043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57043 Ave neighs/atom = 491.75 Neighbor list builds = 1479 Dangerous builds = 932 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 : 2986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2986 -813.58531 -813.58531 62131.405 12959.146 -22295.857 195730.92 -813.58531 0 3000 -825.08396 -825.08396 9502.8474 24460.076 -10866.274 14914.74 -825.08396 0 3100 -825.97254 -825.97254 119.245 -885.24013 2510.4531 -1267.478 -825.97254 0 3200 -826.07708 -826.07708 -508.97495 -1348.2778 747.08264 -925.72965 -826.07708 0 3300 -827.93584 -827.93584 -1581.9157 -2178.7882 2663.0682 -5230.0271 -827.93584 0 3400 -828.92959 -828.92959 -3146.8426 -1591.2544 -3937.1208 -3912.1526 -828.92959 0 3500 -829.27915 -829.27915 -228.07934 -377.08032 90.221899 -397.37961 -829.27915 0 3600 -829.42584 -829.42584 -288.66267 140.47751 390.51064 -1396.9762 -829.42584 0 3700 -829.47718 -829.47718 -138.0113 209.72039 -193.5514 -430.20289 -829.47718 0 3800 -829.49735 -829.49735 -50.999997 -43.498323 -19.222725 -90.278943 -829.49735 0 3900 -829.51502 -829.51502 115.97951 -27.033759 286.69478 88.277502 -829.51502 0 4000 -829.52029 -829.52029 -44.63261 -88.643621 -103.28404 58.029828 -829.52029 0 4100 -829.52435 -829.52435 89.453806 160.18312 -46.760384 154.93868 -829.52435 0 4200 -829.5253 -829.5253 70.754171 109.19971 35.186206 67.876598 -829.5253 0 4300 -829.52555 -829.52555 -49.03807 30.224841 -65.374481 -111.96457 -829.52555 0 4400 -829.52569 -829.52569 -5.0950033 -14.911728 2.7663435 -3.1396258 -829.52569 0 4500 -829.52572 -829.52572 -7.379084 29.337859 -27.881811 -23.5933 -829.52572 0 4600 -829.52574 -829.52574 4.2633402 6.9625795 4.3862499 1.4411911 -829.52574 0 4700 -829.52575 -829.52575 4.5793476 5.0051456 -3.2708429 12.00374 -829.52575 0 4800 -829.52575 -829.52575 0.37688571 3.9825717 -0.24276027 -2.6091543 -829.52575 0 4900 -829.52575 -829.52575 -0.60519828 12.605061 -19.240056 4.8193995 -829.52575 0 5000 -829.52576 -829.52576 -11.655798 11.687001 -6.6907844 -39.963612 -829.52576 0 5100 -829.52576 -829.52576 -0.66894273 -0.54320252 -0.67250458 -0.7911211 -829.52576 0 5200 -829.52576 -829.52576 0.23844411 0.93102368 0.22462125 -0.4403126 -829.52576 0 5300 -829.52576 -829.52576 0.34435073 0.049648058 -0.68795494 1.6713591 -829.52576 0 5400 -829.52576 -829.52576 -0.10170794 -0.16386641 -0.25031532 0.10905791 -829.52576 0 5500 -829.52576 -829.52576 0.21180122 0.082361534 0.31486556 0.23817657 -829.52576 0 5600 -829.52576 -829.52576 0.24045943 0.37044825 0.097787882 0.25314216 -829.52576 0 5700 -829.52576 -829.52576 0.047454194 0.11386074 0.11486655 -0.086364706 -829.52576 0 5800 -829.52576 -829.52576 -0.0010712829 0.003553618 0.0054941746 -0.012261641 -829.52576 0 5900 -829.52576 -829.52576 -0.0043366246 -0.0026379223 -0.0061938085 -0.0041781431 -829.52576 0 6000 -829.52576 -829.52576 0.00031237708 -0.0034005773 0.0056608888 -0.0013231802 -829.52576 0 6100 -829.52576 -829.52576 1.1073571e-07 4.9792596e-05 7.7103229e-06 -5.7170712e-05 -829.52576 0 6200 -829.52576 -829.52576 0.00013516613 0.00013003935 0.00013621954 0.00013923952 -829.52576 0 6300 -829.52576 -829.52576 5.1004501e-08 -5.8294919e-08 2.4583561e-07 -3.4527185e-08 -829.52576 0 6400 -829.52576 -829.52576 5.322118e-08 1.2366859e-07 -1.4412433e-07 1.8011928e-07 -829.52576 0 6500 -829.52576 -829.52576 1.1513386e-08 1.5677712e-08 1.0645743e-08 8.2167021e-09 -829.52576 0 6600 -829.52576 -829.52576 5.2842402e-08 5.9590783e-08 3.2181442e-08 6.675498e-08 -829.52576 0 6656 -829.52576 -829.52576 2.0328611e-08 1.1542365e-08 -1.0968423e-08 6.0411893e-08 -829.52576 0 Loop time of 5.86419 on 1 procs for 3670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -813.585305686 -829.525761753 -829.525761753 Force two-norm initial, final = 251.418 7.39344e-11 Force max component initial, final = 229.461 7.08232e-11 Final line search alpha, max atom move = 1 7.08232e-11 Iterations, force evaluations = 3670 7335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0985 | 4.0985 | 4.0985 | 0.0 | 69.89 Neigh | 1.0781 | 1.0781 | 1.0781 | 0.0 | 18.38 Comm | 0.23593 | 0.23593 | 0.23593 | 0.0 | 4.02 Output | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4508 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7966 ave 7966 max 7966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60122 ave 60122 max 60122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60122 Ave neighs/atom = 518.293 Neighbor list builds = 1197 Dangerous builds = 727 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6656 -829.54409 -829.54409 98.010749 132.38344 132.68695 28.961859 -829.54409 0 6700 -829.5441 -829.5441 0.5693273 1.2596556 0.90546498 -0.45713867 -829.5441 0 6800 -829.5441 -829.5441 0.41175515 0.28075027 0.32693128 0.62758389 -829.5441 0 6900 -829.5441 -829.5441 0.30210679 0.40608358 0.46291163 0.03732517 -829.5441 0 7000 -829.5441 -829.5441 -0.17221917 -0.084518383 -0.09631412 -0.335825 -829.5441 0 7100 -829.5441 -829.5441 0.001724144 -0.0066560746 -0.0029044507 0.014732957 -829.5441 0 7200 -829.5441 -829.5441 1.013519e-05 -1.0724471e-05 -4.1904057e-05 8.3034096e-05 -829.5441 0 7210 -829.5441 -829.5441 8.5034308e-05 0.00010774325 0.00028464776 -0.00013728809 -829.5441 0 Loop time of 0.715669 on 1 procs for 554 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -829.544093626 -829.544095271 -829.544095271 Force two-norm initial, final = 0.222334 3.94218e-07 Force max component initial, final = 0.155534 3.33663e-07 Final line search alpha, max atom move = 1 3.33663e-07 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61984 | 0.61984 | 0.61984 | 0.0 | 86.61 Neigh | 0.003582 | 0.003582 | 0.003582 | 0.0 | 0.50 Comm | 0.024629 | 0.024629 | 0.024629 | 0.0 | 3.44 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.07 Other | | 0.06702 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59722 ave 59722 max 59722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59722 Ave neighs/atom = 514.845 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 : 7210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7210 -827.62941 -827.62941 8186.6615 -9707.6634 12936.306 21331.342 -827.62941 0 7300 -828.06574 -828.06574 -141.32805 -178.11055 -123.37635 -122.49726 -828.06574 0 7400 -828.07415 -828.07415 1.750353 1.4104934 15.56921 -11.728644 -828.07415 0 7500 -828.07418 -828.07418 0.36584745 1.8099664 0.62747951 -1.3399035 -828.07418 0 7600 -828.07418 -828.07418 0.0088805249 0.0070846703 0.0081715436 0.011385361 -828.07418 0 7700 -828.07418 -828.07418 0.0014797137 0.0027981337 0.00063647754 0.0010045299 -828.07418 0 7800 -828.07418 -828.07418 1.0735158e-06 1.1256254e-05 -4.9604266e-06 -3.0752797e-06 -828.07418 0 7900 -828.07418 -828.07418 4.1650389e-08 5.6095202e-08 -3.0157795e-08 9.901376e-08 -828.07418 0 7934 -828.07418 -828.07418 1.5401284e-07 -7.7321216e-08 4.5077337e-08 4.942824e-07 -828.07418 0 Loop time of 1.09928 on 1 procs for 724 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 = -827.629406854 -828.074180547 -828.074180547 Force two-norm initial, final = 32.2786 6.08957e-10 Force max component initial, final = 25.0047 5.79246e-10 Final line search alpha, max atom move = 1 5.79246e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80744 | 0.80744 | 0.80744 | 0.0 | 73.45 Neigh | 0.15954 | 0.15954 | 0.15954 | 0.0 | 14.51 Comm | 0.042549 | 0.042549 | 0.042549 | 0.0 | 3.87 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.06 Other | | 0.08896 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 176 Dangerous builds = 105 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7934 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7934 -828.07346 -828.07346 3.2232667 -2.2024447 3.3235988 8.548646 -828.07346 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 7934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7934 -828.07346 -828.07346 3.2232667 -2.2024447 3.3235988 8.548646 -828.07346 0 8000 -828.07346 -828.07346 -0.18582174 -0.12233893 -0.30024395 -0.13488233 -828.07346 0 8100 -828.07346 -828.07346 -0.020851378 -0.049113985 0.081290462 -0.094730612 -828.07346 0 8200 -828.07346 -828.07346 0.015061163 0.021040664 -0.056824175 0.080966999 -828.07346 0 8300 -828.07346 -828.07346 0.0098070386 0.009829837 0.0097766051 0.0098146739 -828.07346 0 8400 -828.07346 -828.07346 -1.5627945e-06 -1.7185662e-06 -3.6837625e-06 7.1394513e-07 -828.07346 0 8500 -828.07346 -828.07346 8.1715428e-09 5.6017114e-08 -1.8091904e-08 -1.3410581e-08 -828.07346 0 8560 -828.07346 -828.07346 7.9166286e-09 2.0238977e-08 5.6422734e-09 -2.131364e-09 -828.07346 0 Loop time of 0.806807 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 = -828.073464712 -828.073464807 -828.073464807 Force two-norm initial, final = 0.0114653 3.3518e-11 Force max component initial, final = 0.0100326 2.37523e-11 Final line search alpha, max atom move = 1 2.37523e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69856 | 0.69856 | 0.69856 | 0.0 | 86.58 Neigh | 0.0036149 | 0.0036149 | 0.0036149 | 0.0 | 0.45 Comm | 0.027776 | 0.027776 | 0.027776 | 0.0 | 3.44 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.07 Other | | 0.07616 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8560 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8560 -828.07324 -828.07324 1.0463059 -0.7201673 1.0814046 2.7776803 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 8560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8560 -828.07324 -828.07324 1.0463059 -0.7201673 1.0814046 2.7776803 -828.07324 0 8600 -828.07324 -828.07324 0.0065770316 0.020533383 -0.042817768 0.042015479 -828.07324 0 8700 -828.07324 -828.07324 0.00010472876 -6.3772822e-05 0.0003298246 4.8134486e-05 -828.07324 0 8800 -828.07324 -828.07324 -2.2605278e-08 -6.8771665e-08 8.2010049e-08 -8.1054217e-08 -828.07324 0 8845 -828.07324 -828.07324 -1.3266402e-08 -8.3666602e-09 7.1739018e-08 -1.0317156e-07 -828.07324 0 Loop time of 0.364935 on 1 procs for 285 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 = -828.073242328 -828.073242338 -828.073242338 Force two-norm initial, final = 0.00373347 1.73497e-10 Force max component initial, final = 0.00325987 1.21081e-10 Final line search alpha, max atom move = 1 1.21081e-10 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31767 | 0.31767 | 0.31767 | 0.0 | 87.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01246 | 0.01246 | 0.01246 | 0.0 | 3.41 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.07 Other | | 0.03448 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8845 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8845 -828.07351 -828.07351 -1.1306146 0.76172329 -1.1603365 -2.9932306 -828.07351 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 8845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8845 -828.07351 -828.07351 -1.1306146 0.76172329 -1.1603365 -2.9932306 -828.07351 0 8900 -828.07351 -828.07351 0.056932889 0.14332521 0.010323015 0.017150443 -828.07351 0 9000 -828.07351 -828.07351 1.7602588e-05 -3.6931544e-05 1.3373617e-05 7.6365692e-05 -828.07351 0 9100 -828.07351 -828.07351 1.0016342e-07 -1.8942092e-08 1.1706533e-07 2.0236703e-07 -828.07351 0 9166 -828.07351 -828.07351 -1.4142152e-08 1.675388e-08 -4.6122062e-09 -5.456813e-08 -828.07351 0 Loop time of 0.413376 on 1 procs for 321 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 = -828.073513186 -828.073513197 -828.073513197 Force two-norm initial, final = 0.00399989 6.8694e-11 Force max component initial, final = 0.00351283 6.40408e-11 Final line search alpha, max atom move = 1 6.40408e-11 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35966 | 0.35966 | 0.35966 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014216 | 0.014216 | 0.014216 | 0.0 | 3.44 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.07 Other | | 0.03916 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9166 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9166 -828.07332 -828.07332 0.83746443 -0.56613617 0.86044212 2.2180873 -828.07332 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 9166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9166 -828.07332 -828.07332 0.83746443 -0.56613617 0.86044212 2.2180873 -828.07332 0 9200 -828.07332 -828.07332 0.16349683 0.23355018 0.035642995 0.22129731 -828.07332 0 9237 -828.07332 -828.07332 -0.023775556 -0.030022798 -0.036137091 -0.0051667796 -828.07332 0 Loop time of 0.0913529 on 1 procs for 71 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 = -828.073316096 -828.073316102 -828.073316102 Force two-norm initial, final = 0.00296648 6.52662e-05 Force max component initial, final = 0.00260313 4.24102e-05 Final line search alpha, max atom move = 1 4.24102e-05 Iterations, force evaluations = 71 142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079514 | 0.079514 | 0.079514 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031366 | 0.0031366 | 0.0031366 | 0.0 | 3.43 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.02 Modify | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.07 Other | | 0.008616 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9237 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9237 -828.07324 -828.07324 0.26944555 -0.22566505 0.26384136 0.77016035 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 9237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9237 -828.07324 -828.07324 0.26944555 -0.22566505 0.26384136 0.77016035 -828.07324 0 9300 -828.07324 -828.07324 -0.00056298287 -0.0012924568 -3.3079758e-05 -0.00036341208 -828.07324 0 9400 -828.07324 -828.07324 -4.1390296e-07 -9.1120641e-07 -4.0620549e-06 3.7315524e-06 -828.07324 0 9500 -828.07324 -828.07324 1.624951e-09 -1.5661315e-08 -2.3600165e-09 2.2896184e-08 -828.07324 0 9539 -828.07324 -828.07324 -1.4240456e-07 -1.3690351e-07 -7.0538747e-08 -2.1977143e-07 -828.07324 0 Loop time of 0.386776 on 1 procs for 302 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 = -828.073242337 -828.073242338 -828.073242338 Force two-norm initial, final = 0.00102248 3.1865e-10 Force max component initial, final = 0.000903855 2.57922e-10 Final line search alpha, max atom move = 1 2.57922e-10 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33662 | 0.33662 | 0.33662 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 3.43 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.07 Other | | 0.03657 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9539 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9539 -828.07329 -828.07329 -0.251019 0.17482676 -0.26045592 -0.66742784 -828.07329 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 9539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9539 -828.07329 -828.07329 -0.251019 0.17482676 -0.26045592 -0.66742784 -828.07329 0 9600 -828.07329 -828.07329 -3.9831785e-05 -0.00037382233 0.00030575777 -5.1430799e-05 -828.07329 0 9700 -828.07329 -828.07329 -4.6856543e-05 -0.0003030076 -0.00014027944 0.00030271741 -828.07329 0 9747 -828.07329 -828.07329 2.5419994e-07 3.1274257e-07 2.017486e-07 2.4810864e-07 -828.07329 0 Loop time of 0.266628 on 1 procs for 208 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 = -828.073291907 -828.073291908 -828.073291908 Force two-norm initial, final = 0.000900562 8.06922e-10 Force max component initial, final = 0.000783289 3.67032e-10 Final line search alpha, max atom move = 1 3.67032e-10 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23208 | 0.23208 | 0.23208 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091639 | 0.0091639 | 0.0091639 | 0.0 | 3.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.07 Other | | 0.02516 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9747 -828.07325 -828.07325 0.19354211 -0.13372405 0.20028567 0.5140647 -828.07325 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 9747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9747 -828.07325 -828.07325 0.19354211 -0.13372405 0.20028567 0.5140647 -828.07325 0 9800 -828.07325 -828.07325 -0.00037757358 -0.00034672554 -0.00030452194 -0.00048147325 -828.07325 0 9900 -828.07325 -828.07325 -5.5412981e-06 -6.5439183e-06 -1.2737236e-05 2.6572598e-06 -828.07325 0 9961 -828.07325 -828.07325 3.6322294e-08 2.4411752e-08 2.9732704e-08 5.4822427e-08 -828.07325 0 Loop time of 0.276162 on 1 procs for 214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.073251706 -828.073251706 -828.073251706 Force two-norm initial, final = 0.000691784 1.13718e-10 Force max component initial, final = 0.000603303 6.43392e-11 Final line search alpha, max atom move = 1 6.43392e-11 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24005 | 0.24005 | 0.24005 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095804 | 0.0095804 | 0.0095804 | 0.0 | 3.47 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.08 Other | | 0.02628 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9961 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9961 -828.07324 -828.07324 0.057481258 -0.041105846 0.060175374 0.15337425 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 9961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9961 -828.07324 -828.07324 0.057481258 -0.041105846 0.060175374 0.15337425 -828.07324 0 10000 -828.07324 -828.07324 -0.00049154719 0.00044184745 -0.0010897139 -0.00082677514 -828.07324 0 10019 -828.07324 -828.07324 -6.9255977e-06 5.3998205e-05 -5.8784278e-05 -1.599072e-05 -828.07324 0 Loop time of 0.0748699 on 1 procs for 58 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 = -828.073242338 -828.073242338 -828.073242338 Force two-norm initial, final = 0.000209099 2.22477e-07 Force max component initial, final = 0.000179999 6.89888e-08 Final line search alpha, max atom move = 1 6.89888e-08 Iterations, force evaluations = 58 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065151 | 0.065151 | 0.065151 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025694 | 0.0025694 | 0.0025694 | 0.0 | 3.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.03 Modify | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.09 Other | | 0.007065 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10019 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10019 -828.07326 -828.07326 -0.078586224 0.051565139 -0.079991853 -0.20733196 -828.07326 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 10019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10019 -828.07326 -828.07326 -0.078586224 0.051565139 -0.079991853 -0.20733196 -828.07326 0 10100 -828.07326 -828.07326 4.2997635e-05 0.00013443422 -6.9377087e-05 6.3935774e-05 -828.07326 0 10200 -828.07326 -828.07326 -2.3668756e-08 -2.490764e-08 4.9709335e-09 -5.1069562e-08 -828.07326 0 10275 -828.07326 -828.07326 -6.0859437e-09 -7.1457371e-09 -9.179574e-09 -1.93252e-09 -828.07326 0 Loop time of 0.328233 on 1 procs for 256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.073263804 -828.073263804 -828.073263804 Force two-norm initial, final = 0.000275653 3.29734e-11 Force max component initial, final = 0.000243323 1.07731e-11 Final line search alpha, max atom move = 1 1.07731e-11 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28567 | 0.28567 | 0.28567 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011248 | 0.011248 | 0.011248 | 0.0 | 3.43 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.07 Other | | 0.03105 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10275 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10275 -828.07325 -828.07325 0.056297389 -0.03733287 0.057480309 0.14874473 -828.07325 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 10275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10275 -828.07325 -828.07325 0.056297389 -0.03733287 0.057480309 0.14874473 -828.07325 0 10300 -828.07325 -828.07325 0.0022064328 -0.012084766 0.011399537 0.0073045272 -828.07325 0 10400 -828.07325 -828.07325 6.1350206e-05 5.9730803e-05 8.6641606e-05 3.7678208e-05 -828.07325 0 10500 -828.07325 -828.07325 3.8988354e-08 6.1880307e-08 1.1673212e-08 4.3411543e-08 -828.07325 0 10501 -828.07325 -828.07325 -7.0450204e-08 -4.0097982e-08 -2.8950409e-07 1.1825146e-07 -828.07325 0 Loop time of 0.28889 on 1 procs for 226 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 = -828.073249217 -828.073249217 -828.073249217 Force two-norm initial, final = 0.00019811 3.72973e-10 Force max component initial, final = 0.000174566 3.3976e-10 Final line search alpha, max atom move = 1 3.3976e-10 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2514 | 0.2514 | 0.2514 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009901 | 0.009901 | 0.009901 | 0.0 | 3.43 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.07 Other | | 0.02731 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10501 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10501 -828.07324 -828.07324 0.022282131 -0.014178558 0.0224528 0.05857215 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 10501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10501 -828.07324 -828.07324 0.022282131 -0.014178558 0.0224528 0.05857215 -828.07324 0 10537 -828.07324 -828.07324 -0.00070930252 -0.0031132897 -0.00012179842 0.0011071805 -828.07324 0 Loop time of 0.0465851 on 1 procs for 36 steps with 116 atoms 103.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.073242338 -828.073242338 -828.073242338 Force two-norm initial, final = 7.76328e-05 3.96592e-06 Force max component initial, final = 6.87399e-05 3.65373e-06 Final line search alpha, max atom move = 1 3.65373e-06 Iterations, force evaluations = 36 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040572 | 0.040572 | 0.040572 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015914 | 0.0015914 | 0.0015914 | 0.0 | 3.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.08 Other | | 0.004386 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10537 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10537 -828.07324 -828.07324 -0.012442277 0.0058624362 -0.012695816 -0.030493451 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 10537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10537 -828.07324 -828.07324 -0.012442277 0.0058624362 -0.012695816 -0.030493451 -828.07324 0 10600 -828.07324 -828.07324 3.8047881e-06 -9.5548618e-06 1.9070085e-05 1.8991406e-06 -828.07324 0 10700 -828.07324 -828.07324 1.2909518e-07 -1.1042377e-08 2.9255595e-07 1.0577197e-07 -828.07324 0 10701 -828.07324 -828.07324 -2.2035737e-07 -4.2254901e-07 5.315495e-08 -2.9167805e-07 -828.07324 0 Loop time of 0.211413 on 1 procs for 164 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 = -828.073243168 -828.073243168 -828.073243168 Force two-norm initial, final = 4.29346e-05 6.12612e-10 Force max component initial, final = 3.57869e-05 4.95901e-10 Final line search alpha, max atom move = 1 4.95901e-10 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18398 | 0.18398 | 0.18398 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073702 | 0.0073702 | 0.0073702 | 0.0 | 3.49 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.02 Modify | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.07 Other | | 0.01987 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10701 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10701 -828.07324 -828.07324 0.010118172 -0.0073825753 0.01066546 0.027071632 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 10701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10701 -828.07324 -828.07324 0.010118172 -0.0073825753 0.01066546 0.027071632 -828.07324 0 10800 -828.07324 -828.07324 5.6690311e-08 7.0716996e-07 1.1899502e-06 -1.7270492e-06 -828.07324 0 10841 -828.07324 -828.07324 1.5174765e-08 5.8497153e-08 -1.8295063e-08 5.3222056e-09 -828.07324 0 Loop time of 0.179789 on 1 procs for 140 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 = -828.07324179 -828.07324179 -828.07324179 Force two-norm initial, final = 3.72558e-05 1.86624e-10 Force max component initial, final = 3.17711e-05 6.86518e-11 Final line search alpha, max atom move = 1 6.86518e-11 Iterations, force evaluations = 140 280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15644 | 0.15644 | 0.15644 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0061505 | 0.0061505 | 0.0061505 | 0.0 | 3.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.06 Other | | 0.01706 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10841 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10841 -828.07324 -828.07324 0.001614613 -0.0015935297 0.0019086077 0.0045287611 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 10841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10841 -828.07324 -828.07324 0.001614613 -0.0015935297 0.0019086077 0.0045287611 -828.07324 0 10900 -828.07324 -828.07324 -2.5851888e-06 -4.8915935e-05 -3.2520602e-05 7.368097e-05 -828.07324 0 10946 -828.07324 -828.07324 2.1214944e-07 6.2632028e-07 -5.5371934e-08 6.5499991e-08 -828.07324 0 Loop time of 0.134982 on 1 procs for 105 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 = -828.073242338 -828.073242338 -828.073242338 Force two-norm initial, final = 8.19221e-06 7.43491e-10 Force max component initial, final = 5.31492e-06 7.35045e-10 Final line search alpha, max atom move = 1 7.35045e-10 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11746 | 0.11746 | 0.11746 | 0.0 | 87.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046468 | 0.0046468 | 0.0046468 | 0.0 | 3.44 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.07 Other | | 0.01276 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10946 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10946 -828.07324 -828.07324 0.00025588787 7.384953e-05 0.00014022816 0.00055358591 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 10946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10946 -828.07324 -828.07324 0.00025588787 7.384953e-05 0.00014022816 0.00055358591 -828.07324 0 11000 -828.07324 -828.07324 -3.1003328e-05 -5.5786643e-05 -2.3121338e-05 -1.4102001e-05 -828.07324 0 11100 -828.07324 -828.07324 -1.0830769e-07 -1.6016998e-07 -3.0436862e-07 1.3961553e-07 -828.07324 0 11118 -828.07324 -828.07324 4.8624979e-08 3.7416901e-08 6.029934e-08 4.8158696e-08 -828.07324 0 Loop time of 0.220405 on 1 procs for 172 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 = -828.073241823 -828.073241823 -828.073241823 Force two-norm initial, final = 2.3435e-06 1.08442e-10 Force max component initial, final = 8.19087e-07 7.07669e-11 Final line search alpha, max atom move = 1 7.07669e-11 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19176 | 0.19176 | 0.19176 | 0.0 | 87.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0076547 | 0.0076547 | 0.0076547 | 0.0 | 3.47 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.07 Other | | 0.02079 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11118 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11118 -828.07324 -828.07324 -0.0018702241 0.0015204004 -0.0020488494 -0.0050822232 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 11118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11118 -828.07324 -828.07324 -0.0018702241 0.0015204004 -0.0020488494 -0.0050822232 -828.07324 0 11200 -828.07324 -828.07324 1.0312877e-07 9.5162793e-08 8.5290851e-08 1.2893266e-07 -828.07324 0 11253 -828.07324 -828.07324 2.3325066e-08 -1.3073877e-08 3.059585e-08 5.2453224e-08 -828.07324 0 Loop time of 0.173938 on 1 procs for 135 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 = -828.07324179 -828.07324179 -828.07324179 Force two-norm initial, final = 7.52139e-06 1.36212e-10 Force max component initial, final = 5.96446e-06 6.15587e-11 Final line search alpha, max atom move = 1 6.15587e-11 Iterations, force evaluations = 135 270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15151 | 0.15151 | 0.15151 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059359 | 0.0059359 | 0.0059359 | 0.0 | 3.41 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.03 Modify | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.06 Other | | 0.01634 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11253 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11253 -828.07324 -828.07324 -0.0039961962 0.0029674896 -0.0042380721 -0.010718006 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 11253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11253 -828.07324 -828.07324 -0.0039961962 0.0029674896 -0.0042380721 -0.010718006 -828.07324 0 11300 -828.07324 -828.07324 1.7625869e-06 1.3730919e-05 -7.3036256e-06 -1.1395332e-06 -828.07324 0 11368 -828.07324 -828.07324 7.5160035e-09 3.4485264e-08 -5.0452987e-08 3.8515734e-08 -828.07324 0 Loop time of 0.147605 on 1 procs for 115 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 = -828.073242238 -828.073242238 -828.073242238 Force two-norm initial, final = 1.4889e-05 1.00478e-10 Force max component initial, final = 1.25786e-05 5.92113e-11 Final line search alpha, max atom move = 1 5.92113e-11 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12844 | 0.12844 | 0.12844 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0050712 | 0.0050712 | 0.0050712 | 0.0 | 3.44 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.07 Other | | 0.01398 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11368 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11368 -828.07324 -828.07324 0.0022638616 -0.0016646101 0.0023926509 0.0060635438 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 11368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11368 -828.07324 -828.07324 0.0022638616 -0.0016646101 0.0023926509 0.0060635438 -828.07324 0 11400 -828.07324 -828.07324 4.9284498e-07 -0.00033648004 -5.480966e-05 0.00039276823 -828.07324 0 11500 -828.07324 -828.07324 7.8657316e-08 2.0873844e-07 -4.3945536e-08 7.1179047e-08 -828.07324 0 11600 -828.07324 -828.07324 -1.3118269e-09 -3.7609957e-09 4.9987308e-10 -6.7435814e-10 -828.07324 0 11667 -828.07324 -828.07324 -8.4189155e-09 -2.5344413e-09 -1.1942195e-08 -1.078011e-08 -828.07324 0 Loop time of 0.385172 on 1 procs for 299 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 = -828.073241953 -828.073241953 -828.073241953 Force two-norm initial, final = 8.37824e-06 2.22281e-11 Force max component initial, final = 7.11613e-06 1.40153e-11 Final line search alpha, max atom move = 1 1.40153e-11 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33503 | 0.33503 | 0.33503 | 0.0 | 86.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013248 | 0.013248 | 0.013248 | 0.0 | 3.44 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.07 Other | | 0.03656 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11667 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11667 -828.07324 -828.07324 0.0017323587 -0.0013028619 0.0018453909 0.004654547 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 11667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11667 -828.07324 -828.07324 0.0017323587 -0.0013028619 0.0018453909 0.004654547 -828.07324 0 11700 -828.07324 -828.07324 -3.6731104e-05 -3.6558827e-05 -3.675082e-05 -3.6883665e-05 -828.07324 0 11796 -828.07324 -828.07324 -4.5266351e-08 -7.0978275e-08 -2.5385288e-08 -3.9435491e-08 -828.07324 0 Loop time of 0.165929 on 1 procs for 129 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.07324179 -828.07324179 -828.07324179 Force two-norm initial, final = 6.51373e-06 1.06686e-10 Force max component initial, final = 5.46254e-06 8.32996e-11 Final line search alpha, max atom move = 1 8.32996e-11 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14449 | 0.14449 | 0.14449 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056696 | 0.0056696 | 0.0056696 | 0.0 | 3.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.07 Other | | 0.01563 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11796 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11796 -828.07324 -828.07324 0.0012008348 -0.00094114541 0.0012980789 0.0032455709 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 11796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11796 -828.07324 -828.07324 0.0012008348 -0.00094114541 0.0012980789 0.0032455709 -828.07324 0 11800 -828.07324 -828.07324 -2.9200251e-06 -9.347906e-06 1.001605e-05 -9.4282195e-06 -828.07324 0 11900 -828.07324 -828.07324 5.8105642e-09 3.2703928e-08 2.713742e-08 -4.2409655e-08 -828.07324 0 11932 -828.07324 -828.07324 1.6000406e-08 2.805933e-08 4.4691935e-09 1.5472694e-08 -828.07324 0 Loop time of 0.174229 on 1 procs for 136 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 = -828.073241746 -828.073241746 -828.073241746 Force two-norm initial, final = 4.66794e-06 5.2546e-11 Force max component initial, final = 3.80898e-06 3.29302e-11 Final line search alpha, max atom move = 1 3.29302e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15151 | 0.15151 | 0.15151 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059688 | 0.0059688 | 0.0059688 | 0.0 | 3.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.07 Other | | 0.01659 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11932 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11932 -828.07324 -828.07324 0.00066940901 -0.00057926128 0.00075081011 0.0018366782 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 11932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11932 -828.07324 -828.07324 0.00066940901 -0.00057926128 0.00075081011 0.0018366782 -828.07324 0 12000 -828.07324 -828.07324 1.8188632e-05 1.2267091e-05 1.2712098e-05 2.9586706e-05 -828.07324 0 12096 -828.07324 -828.07324 -2.959058e-07 -2.4249169e-07 -2.0592391e-07 -4.3930179e-07 -828.07324 0 Loop time of 0.210413 on 1 procs for 164 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 = -828.073241823 -828.073241823 -828.073241823 Force two-norm initial, final = 2.87715e-06 6.38808e-10 Force max component initial, final = 2.15551e-06 5.15561e-10 Final line search alpha, max atom move = 1 5.15561e-10 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18319 | 0.18319 | 0.18319 | 0.0 | 87.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071998 | 0.0071998 | 0.0071998 | 0.0 | 3.42 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.07 Other | | 0.01985 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12096 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12096 -828.07324 -828.07324 -0.00026855641 0.00024417916 -0.00030719626 -0.00074265214 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 12096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12096 -828.07324 -828.07324 -0.00026855641 0.00024417916 -0.00030719626 -0.00074265214 -828.07324 0 12100 -828.07324 -828.07324 -8.9647396e-08 4.1075692e-06 -7.6441672e-06 3.2676558e-06 -828.07324 0 12200 -828.07324 -828.07324 -3.1432914e-10 -2.3888466e-08 9.5905503e-09 1.3354929e-08 -828.07324 0 12225 -828.07324 -828.07324 6.8948964e-10 2.5600918e-08 3.6464283e-09 -2.7178877e-08 -828.07324 0 Loop time of 0.166659 on 1 procs for 129 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 = -828.073241769 -828.073241769 -828.073241769 Force two-norm initial, final = 1.22649e-06 6.38599e-11 Force max component initial, final = 8.71571e-07 3.18969e-11 Final line search alpha, max atom move = 1 3.18969e-11 Iterations, force evaluations = 129 258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14504 | 0.14504 | 0.14504 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056727 | 0.0056727 | 0.0056727 | 0.0 | 3.40 Output | 3.6716e-05 | 3.6716e-05 | 3.6716e-05 | 0.0 | 0.02 Modify | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.08 Other | | 0.01578 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12225 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12225 -828.07324 -828.07324 -0.00040113167 0.00033489332 -0.00044381179 -0.0010944765 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 12225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12225 -828.07324 -828.07324 -0.00040113167 0.00033489332 -0.00044381179 -0.0010944765 -828.07324 0 12271 -828.07324 -828.07324 -3.6428723e-08 1.3522535e-07 -8.3381116e-07 5.8929965e-07 -828.07324 0 Loop time of 0.059226 on 1 procs for 46 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -828.073241746 -828.073241746 -828.073241746 Force two-norm initial, final = 1.65742e-06 5.47885e-09 Force max component initial, final = 1.28447e-06 1.82967e-09 Final line search alpha, max atom move = 1 1.82967e-09 Iterations, force evaluations = 46 92 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051544 | 0.051544 | 0.051544 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020146 | 0.0020146 | 0.0020146 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.07 Other | | 0.005624 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12271 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12271 -828.07324 -828.07324 -0.00053404054 0.00042544947 -0.0005814739 -0.0014460972 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 12271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12271 -828.07324 -828.07324 -0.00053404054 0.00042544947 -0.0005814739 -0.0014460972 -828.07324 0 12300 -828.07324 -828.07324 4.3263593e-06 9.6561236e-05 1.6830028e-05 -0.00010041219 -828.07324 0 12365 -828.07324 -828.07324 1.8823698e-07 2.977346e-07 8.6302078e-08 1.8067427e-07 -828.07324 0 Loop time of 0.120992 on 1 procs for 94 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 = -828.073241753 -828.073241753 -828.073241753 Force two-norm initial, final = 2.10591e-06 4.59546e-10 Force max component initial, final = 1.69713e-06 3.49419e-10 Final line search alpha, max atom move = 1 3.49419e-10 Iterations, force evaluations = 94 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10533 | 0.10533 | 0.10533 | 0.0 | 87.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041432 | 0.0041432 | 0.0041432 | 0.0 | 3.42 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.02 Modify | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.07 Other | | 0.01142 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12365 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12365 -828.07324 -828.07324 0.00028379939 -0.00022366496 0.00030750947 0.00076755366 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 12365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12365 -828.07324 -828.07324 0.00028379939 -0.00022366496 0.00030750947 0.00076755366 -828.07324 0 12400 -828.07324 -828.07324 2.3364624e-06 -1.2662886e-05 -5.3324252e-06 2.5004699e-05 -828.07324 0 12500 -828.07324 -828.07324 5.0352996e-08 5.3135252e-08 1.8375964e-08 7.9547772e-08 -828.07324 0 12522 -828.07324 -828.07324 5.5623228e-09 -2.6649114e-09 2.6403601e-08 -7.0517211e-09 -828.07324 0 Loop time of 0.201558 on 1 procs for 157 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 = -828.073241746 -828.073241746 -828.073241746 Force two-norm initial, final = 1.11005e-06 3.42269e-11 Force max component initial, final = 9.00796e-07 3.09871e-11 Final line search alpha, max atom move = 1 3.09871e-11 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17543 | 0.17543 | 0.17543 | 0.0 | 87.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069189 | 0.0069189 | 0.0069189 | 0.0 | 3.43 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.07 Other | | 0.01904 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.452 | 3.452 | 3.452 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12522 -828.07324 -828.07324 0.00025039855 -0.00020135415 0.00027324322 0.00067930657 -828.07324 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: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 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 : 12522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12522 -828.07324 -828.07324 0.00025039855 -0.00020135415 0.00027324322 0.00067930657 -828.07324 0 12600 -828.07324 -828.07324 -2.1939002e-07 -3.9483902e-06 2.8679012e-06 4.2231896e-07 -828.07324 0 12628 -828.07324 -828.07324 1.2540153e-08 1.5095444e-08 2.3121168e-08 -5.9615349e-10 -828.07324 0 Loop time of 0.136229 on 1 procs for 106 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 = -828.073241746 -828.073241746 -828.073241746 Force two-norm initial, final = 9.96492e-07 4.59983e-11 Force max component initial, final = 7.97229e-07 2.71348e-11 Final line search alpha, max atom move = 1 2.71348e-11 Iterations, force evaluations = 106 212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11863 | 0.11863 | 0.11863 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046659 | 0.0046659 | 0.0046659 | 0.0 | 3.43 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.01 Modify | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.07 Other | | 0.01283 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7976 ave 7976 max 7976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59618 ave 59618 max 59618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59618 Ave neighs/atom = 513.948 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:19 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 ***********************************************************